| Total number of test-cases | 3082 | 100.0% |
| Tests which require flags | 464 | 15.1% |
| Numeric tests, ie. type ≠ 0 | 2676 | 86.8% |
| Numeric tests with fixed reference | 2657 | 86.2% |
| Numeric tests with tolerance ≤ 10-14 | 1022 | 33.2% |
| Numeric tests with tolerance ≤ 10-13 | 1464 | 47.5% |
| Numeric tests with tolerance ≤ 10-12 | 1906 | 61.8% |
| Numeric tests with tolerance ≤ 10-11 | 2056 | 66.7% |
| Numeric tests with tolerance ≤ 10-10 | 2174 | 70.5% |
Click on table header to sort by column.
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg svn-rev: 18394 #failed: 1 #skipped: 12 |
Linux-x86-64-gfortran.ssmp svn-rev: 18394 #failed: 1 #skipped: 73 |
Linux-x86-64-gfortran.psmp svn-rev: 18394 #failed: 1 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt svn-rev: 18394 #failed: 1 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt svn-rev: 18394 #failed: 1 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp svn-rev: 18394 #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp svn-rev: 18394 #failed: 1 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp svn-rev: 18393 #failed: 2 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp svn-rev: 18393 #failed: 2 #skipped: 70 |
epcc-x86-64-intel.sdbg svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.sopt svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.popt svn-rev: 18393 #failed: 9 #skipped: 19 |
epcc-x86-64-intel.ssmp svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.psmp svn-rev: 18393 #failed: 6 #skipped: 19 |
iceberg.popt svn-rev: 18391 #failed: 6 #skipped: 94 |
IBM-BGQ-MPI.popt svn-rev: 18394 #failed: 11 #skipped: 111 |
Darwin-IntelMacintosh-gfortran.sopt svn-rev: 18394 #failed: 1 #skipped: 91 |
Darwin-IntelMacintosh-gfortran.ssmp svn-rev: 18394 #failed: 1 #skipped: 91 |
Linux-gfortran-4.6.4.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.7.4.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.8.3.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.9.2.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-5.4.0.sopt svn-rev: 18394 #failed: 1 #skipped: 138 |
Current Toolchain (pdbg) svn-rev: 18394 #failed: 1 #skipped: 8 |
Current Toolchain (popt) svn-rev: 18394 #failed: 8 #skipped: 8 |
Current Toolchain (psmp) svn-rev: 18394 #failed: 8 #skipped: 8 |
Current Toolchain (sdbg) svn-rev: 18394 #failed: 1 #skipped: 72 |
Current Toolchain (sopt) svn-rev: 18394 #failed: 10 #skipped: 72 |
Current Toolchain (ssmp) svn-rev: 18394 #failed: 0 #skipped: 2669 |
Minimal arch-file (sdbg) svn-rev: 18393 #failed: 1 #skipped: 429 |
Open MPI (popt) svn-rev: 18393 #failed: 8 #skipped: 80 |
Farming (popt) svn-rev: 18393 #failed: 8 #skipped: 25 |
Linux-x86-64-coverage.sdbg svn-rev: 18394 #failed: 1 #skipped: 90 |
Linux-x86-64-coverage.pdbg svn-rev: 18393 #failed: 8 #skipped: 8 |
Linux-x86-64-coverage.cuda svn-rev: 18393 #failed: 8 #skipped: 8 |
Linux-x86-64-valgrind.sdbg svn-rev: 18393 #failed: 10 #skipped: 72 |
Linux-x86-64-valgrind.popt svn-rev: 18393 #failed: 8 #skipped: 8 |
CRAY-XC40-cce.popt svn-rev: 18393 #failed: 5 #skipped: 511 |
Linux-x86-64-intel.ssmp, v17.0.1.132 svn-rev: 18393 #failed: 1 #skipped: 184 |
CRAY-XC40-intel.psmp, v17.0.4.196 svn-rev: 18393 #failed: 1 #skipped: 134 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg svn-rev: 18394 #failed: 1 #skipped: 12 |
Linux-x86-64-gfortran.ssmp svn-rev: 18394 #failed: 1 #skipped: 73 |
Linux-x86-64-gfortran.psmp svn-rev: 18394 #failed: 1 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt svn-rev: 18394 #failed: 1 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt svn-rev: 18394 #failed: 1 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp svn-rev: 18394 #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp svn-rev: 18394 #failed: 1 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp svn-rev: 18393 #failed: 2 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp svn-rev: 18393 #failed: 2 #skipped: 70 |
epcc-x86-64-intel.sdbg svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.sopt svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.popt svn-rev: 18393 #failed: 9 #skipped: 19 |
epcc-x86-64-intel.ssmp svn-rev: 18393 #failed: 1 #skipped: 73 |
epcc-x86-64-intel.psmp svn-rev: 18393 #failed: 6 #skipped: 19 |
iceberg.popt svn-rev: 18391 #failed: 6 #skipped: 94 |
IBM-BGQ-MPI.popt svn-rev: 18394 #failed: 11 #skipped: 111 |
Darwin-IntelMacintosh-gfortran.sopt svn-rev: 18394 #failed: 1 #skipped: 91 |
Darwin-IntelMacintosh-gfortran.ssmp svn-rev: 18394 #failed: 1 #skipped: 91 |
Linux-gfortran-4.6.4.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.7.4.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.8.3.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-4.9.2.sopt svn-rev: 18394 #failed: 1 #skipped: 139 |
Linux-gfortran-5.4.0.sopt svn-rev: 18394 #failed: 1 #skipped: 138 |
Current Toolchain (pdbg) svn-rev: 18394 #failed: 1 #skipped: 8 |
Current Toolchain (popt) svn-rev: 18394 #failed: 8 #skipped: 8 |
Current Toolchain (psmp) svn-rev: 18394 #failed: 8 #skipped: 8 |
Current Toolchain (sdbg) svn-rev: 18394 #failed: 1 #skipped: 72 |
Current Toolchain (sopt) svn-rev: 18394 #failed: 10 #skipped: 72 |
Current Toolchain (ssmp) svn-rev: 18394 #failed: 0 #skipped: 2669 |
Minimal arch-file (sdbg) svn-rev: 18393 #failed: 1 #skipped: 429 |
Open MPI (popt) svn-rev: 18393 #failed: 8 #skipped: 80 |
Farming (popt) svn-rev: 18393 #failed: 8 #skipped: 25 |
Linux-x86-64-coverage.sdbg svn-rev: 18394 #failed: 1 #skipped: 90 |
Linux-x86-64-coverage.pdbg svn-rev: 18393 #failed: 8 #skipped: 8 |
Linux-x86-64-coverage.cuda svn-rev: 18393 #failed: 8 #skipped: 8 |
Linux-x86-64-valgrind.sdbg svn-rev: 18393 #failed: 10 #skipped: 72 |
Linux-x86-64-valgrind.popt svn-rev: 18393 #failed: 8 #skipped: 8 |
CRAY-XC40-cce.popt svn-rev: 18393 #failed: 5 #skipped: 511 |
Linux-x86-64-intel.ssmp, v17.0.1.132 svn-rev: 18393 #failed: 1 #skipped: 184 |
CRAY-XC40-intel.psmp, v17.0.4.196 svn-rev: 18393 #failed: 1 #skipped: 134 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | -24338.791030114236 | -24338.791030114236 | 2.98945e-15 | 0 | -24338.791030114236 | -24338.791030114236 | -24338.791030114236 | -24338.791030114255 | -24338.791030114255 | -24338.791030114222 | -24338.791030114244 | -24338.791030114266 | -24338.791030114211 | -24338.791030114215 | -24338.791030114269 | -24338.791030114269 | -24338.791030114262 | -24338.791030114262 | -24338.791030114247 | -24338.791030114175 | -24338.791030114262 | -24338.791030114287 | -24338.791030114255 | -24338.791030114200 | -24338.791030114200 | -24338.791030114222 | -24338.791030114236 | -24338.791030114200 | -24338.791030114255 | -24338.791030114240 | -24338.791030114200 | -24338.791030114226 | -24338.791030114200 | -24338.791030114291 | -24338.791030114229 | -24338.791030114244 | -24338.791030114233 | -24338.791030114233 | -24338.791030114211 | -24338.791030114164 | -24338.791030114244 | -24338.791030114204 | -24338.791030114189 | ATOM/regtest-1/Ac.inp | |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | -5315.691187428922 | -5315.691187428898 | 1.79651e-14 | 0 | -5315.691187428922 | -5315.691187428922 | -5315.691187428922 | -5315.691187428921 | -5315.691187428992 | -5315.691187428992 | -5315.691187428900 | -5315.691187428901 | -5315.691187428895 | -5315.691187428917 | -5315.691187428903 | -5315.691187428903 | -5315.691187428890 | -5315.691187428890 | -5315.691187428899 | -5315.691187428936 | -5315.691187428889 | -5315.691187428889 | -5315.691187428968 | -5315.691187428941 | -5315.691187428882 | -5315.691187428869 | -5315.691187428893 | -5315.691187428898 | -5315.691187428861 | -5315.691187428873 | -5315.691187428898 | -5315.691187428861 | -5315.691187428898 | -5315.691187428851 | -5315.691187428861 | -5315.691187428934 | -5315.691187428921 | -5315.691187428921 | -5315.691187428850 | -5315.691187428803 | -5315.691187428869 | -5315.691187428895 | -5315.691187428864 | ATOM/regtest-1/Ag.inp | |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | -242.815232497784 | -242.81523249778499 | 4.93954e-14 | 0 | -242.815232497784 | -242.815232497784 | -242.815232497784 | -242.815232497788 | -242.815232497782 | -242.815232497784 | -242.815232497782 | -242.815232497785 | -242.815232497790 | -242.815232497785 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497793 | -242.815232497785 | -242.815232497785 | -242.815232497785 | -242.815232497785 | -242.815232497783 | -242.815232497780 | -242.815232497778 | -242.815232497783 | -242.815232497787 | -242.815232497779 | -242.815232497783 | -242.815232497779 | -242.815232497783 | -242.815232497773 | -242.815232497783 | -242.815232497784 | -242.815232497785 | -242.815232497785 | -242.815232497788 | -242.815232497777 | -242.815232497791 | -242.815232497791 | -242.815232497789 | ATOM/regtest-1/Al.inp | |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | -30427.792798442733 | -30427.792798442384 | 1.43473e-14 | 0 | -30427.792798442733 | -30427.792798442733 | -30427.792798442733 | -30427.792798442337 | -30427.792798442377 | -30427.792798442275 | -30427.792798442275 | -30427.792798442515 | -30427.792798442351 | -30427.792798442788 | -30427.792798442490 | -30427.792798442490 | -30427.792798442500 | -30427.792798442500 | -30427.792798442446 | -30427.792798442311 | -30427.792798441948 | -30427.792798441948 | -30427.792798442184 | -30427.792798442224 | -30427.792798442373 | -30427.792798442515 | -30427.792798442395 | -30427.792798442650 | -30427.792798442693 | -30427.792798442384 | -30427.792798442650 | -30427.792798442377 | -30427.792798442650 | -30427.792798442377 | -30427.792798442377 | -30427.792798442755 | -30427.792798442220 | -30427.792798442220 | -30427.792798442439 | -30427.792798442177 | -30427.792798442195 | -30427.792798442406 | -30427.792798442199 | ATOM/regtest-1/Am.inp | |
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | -526.694446799817 | -526.694446799817 | 5.61209e-15 | 0 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799818 | -526.694446799818 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799815 | -526.694446799814 | -526.694446799815 | -526.694446799816 | -526.694446799817 | -526.694446799817 | -526.694446799816 | -526.694446799818 | -526.694446799817 | -526.694446799816 | -526.694446799817 | -526.694446799816 | -526.694446799816 | -526.694446799816 | -526.694446799816 | -526.694446799816 | -526.694446799818 | -526.694446799815 | -526.694446799817 | -526.694446799818 | -526.694446799817 | ATOM/regtest-1/Ar.inp | |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | -2260.822276847683 | -2260.8222768476908 | 1.93097e-14 | 0 | -2260.822276847683 | -2260.822276847683 | -2260.822276847683 | -2260.822276847733 | -2260.822276847687 | -2260.822276847691 | -2260.822276847733 | -2260.822276847691 | -2260.822276847726 | -2260.822276847696 | -2260.822276847697 | -2260.822276847697 | -2260.822276847695 | -2260.822276847695 | -2260.822276847697 | -2260.822276847720 | -2260.822276847680 | -2260.822276847680 | -2260.822276847712 | -2260.822276847713 | -2260.822276847690 | -2260.822276847695 | -2260.822276847694 | -2260.822276847679 | -2260.822276847707 | -2260.822276847647 | -2260.822276847679 | -2260.822276847693 | -2260.822276847679 | -2260.822276847647 | -2260.822276847693 | -2260.822276847690 | -2260.822276847698 | -2260.822276847698 | -2260.822276847685 | -2260.822276847658 | -2260.822276847681 | -2260.822276847681 | -2260.822276847689 | ATOM/regtest-1/As.inp | |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | -21838.167125322823 | -21838.167125322827 | 4.33129e-15 | 0 | -21838.167125322823 | -21838.167125322823 | -21838.167125322823 | -21838.167125322878 | -21838.167125322841 | -21838.167125322867 | -21838.167125322911 | -21838.167125322878 | -21838.167125322921 | -21838.167125322885 | -21838.167125322827 | -21838.167125322827 | -21838.167125322831 | -21838.167125322831 | -21838.167125322845 | -21838.167125322845 | -21838.167125322841 | -21838.167125322772 | -21838.167125322820 | -21838.167125322805 | -21838.167125322841 | -21838.167125322791 | -21838.167125322776 | -21838.167125322874 | -21838.167125322816 | -21838.167125322809 | -21838.167125322874 | -21838.167125322801 | -21838.167125322874 | -21838.167125322780 | -21838.167125322765 | -21838.167125322812 | -21838.167125322787 | -21838.167125322787 | -21838.167125322794 | -21838.167125322834 | -21838.167125322860 | -21838.167125322791 | -21838.167125322878 | ATOM/regtest-1/At.inp | |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | -19017.203789898376 | -19017.203789898376 | 8.22587e-15 | 0 | -19017.203789898376 | -19017.203789898376 | -19017.203789898376 | -19017.203789898376 | -19017.203789898496 | -19017.203789898256 | -19017.203789898409 | -19017.203789898474 | -19017.203789898351 | -19017.203789898413 | -19017.203789898380 | -19017.203789898380 | -19017.203789898420 | -19017.203789898420 | -19017.203789898365 | -19017.203789898344 | -19017.203789898391 | -19017.203789898354 | -19017.203789898467 | -19017.203789898471 | -19017.203789898318 | -19017.203789898340 | -19017.203789898311 | -19017.203789898242 | -19017.203789898373 | -19017.203789898387 | -19017.203789898242 | -19017.203789898522 | -19017.203789898242 | -19017.203789898391 | -19017.203789898420 | -19017.203789898318 | -19017.203789898442 | -19017.203789898442 | -19017.203789898485 | -19017.203789898533 | -19017.203789898227 | -19017.203789898318 | -19017.203789898314 | ATOM/regtest-1/Au.inp | |
| ATOM/regtest-1/B.inp | 35 | 4.0e-12 | -24.642996122824 | -24.642996122824002 | 0 | 0 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | -24.642996122824 | ATOM/regtest-1/B.inp | |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | -8135.267022793152 | -8135.2670227930766 | 1.10679e-14 | 0 | -8135.267022793152 | -8135.267022793152 | -8135.267022793152 | -8135.267022793077 | -8135.267022793092 | -8135.267022793075 | -8135.267022793089 | -8135.267022793086 | -8135.267022793093 | -8135.267022793118 | -8135.267022793075 | -8135.267022793075 | -8135.267022793073 | -8135.267022793073 | -8135.267022793063 | -8135.267022793037 | -8135.267022793019 | -8135.267022793019 | -8135.267022793093 | -8135.267022793108 | -8135.267022793017 | -8135.267022793073 | -8135.267022793023 | -8135.267022793102 | -8135.267022793076 | -8135.267022793038 | -8135.267022793102 | -8135.267022793112 | -8135.267022793102 | -8135.267022793113 | -8135.267022793076 | -8135.267022793125 | -8135.267022793058 | -8135.267022793058 | -8135.267022793167 | -8135.267022793113 | -8135.267022793059 | -8135.267022793068 | -8135.267022793113 | ATOM/regtest-1/Ba.inp | |
| ATOM/regtest-1/Be.inp | 35 | 1.0e-12 | -12.028666750855 | -12.028666750855001 | 0 | 0 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | ATOM/regtest-1/Be.inp | |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | -21538.492056252682 | -21538.49205625266 | 1.52015e-14 | 0 | -21538.492056252959 | -21538.492056252959 | -21538.492056252959 | -21538.492056252620 | -21538.492056252620 | -21538.492056252620 | -21538.492056252620 | -21538.492056252660 | -21538.492056252664 | -21538.492056252850 | -21538.492056252973 | -21538.492056252973 | -21538.492056252988 | -21538.492056252988 | -21538.492056252977 | -21538.492056252642 | -21538.492056252449 | -21538.492056252449 | -21538.492056252784 | -21538.492056252748 | -21538.492056252595 | -21538.492056252824 | -21538.492056252577 | -21538.492056252799 | -21538.492056252588 | -21538.492056252584 | -21538.492056252799 | -21538.492056252588 | -21538.492056252799 | -21538.492056252588 | -21538.492056252566 | -21538.492056252828 | -21538.492056252660 | -21538.492056252660 | -21538.492056252522 | -21538.492056252464 | -21538.492056252682 | -21538.492056252657 | -21538.492056252693 | ATOM/regtest-1/Bi.inp | |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | -29092.102935137129 | -29092.102935137078 | 4.25171e-15 | 0 | -29092.102935137129 | -29092.102935137129 | -29092.102935137129 | -29092.102935137107 | -29092.102935137107 | -29092.102935137107 | -29092.102935137107 | -29092.102935137082 | -29092.102935137009 | -29092.102935137151 | -29092.102935137067 | -29092.102935137067 | -29092.102935137067 | -29092.102935137067 | -29092.102935137107 | -29092.102935137184 | -29092.102935137078 | -29092.102935137078 | -29092.102935137122 | -29092.102935137038 | -29092.102935137074 | -29092.102935137154 | -29092.102935137020 | -29092.102935137016 | -29092.102935137093 | -29092.102935137002 | -29092.102935137016 | -29092.102935137093 | -29092.102935137016 | -29092.102935137093 | -29092.102935137093 | -29092.102935136954 | -29092.102935137002 | -29092.102935137002 | -29092.102935137147 | -29092.102935137063 | -29092.102935137111 | -29092.102935137016 | -29092.102935137038 | ATOM/regtest-1/Bk.inp | |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | -2573.230344502089 | -2573.2303445020889 | 1.23706e-15 | 0 | -2573.230344502089 | -2573.230344502089 | -2573.230344502089 | -2573.230344502088 | -2573.230344502088 | -2573.230344502088 | -2573.230344502088 | -2573.230344502087 | -2573.230344502087 | -2573.230344502086 | -2573.230344502091 | -2573.230344502091 | -2573.230344502091 | -2573.230344502091 | -2573.230344502091 | -2573.230344502088 | -2573.230344502088 | -2573.230344502088 | -2573.230344502088 | -2573.230344502091 | -2573.230344502090 | -2573.230344502092 | -2573.230344502091 | -2573.230344502090 | -2573.230344502091 | -2573.230344502088 | -2573.230344502090 | -2573.230344502091 | -2573.230344502090 | -2573.230344502091 | -2573.230344502091 | -2573.230344502090 | -2573.230344502090 | -2573.230344502090 | -2573.230344502088 | -2573.230344502088 | -2573.230344502089 | -2573.230344502089 | -2573.230344502089 | ATOM/regtest-1/Br.inp | |
| ATOM/regtest-1/C.inp | 35 | 1.0e-12 | -37.800453482378 | -37.800453482378003 | 0 | 0 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | -37.800453482378 | ATOM/regtest-1/C.inp | |
| ATOM/regtest-1/Ca.inp | 35 | 1.0e-12 | -36.624348718726 | -36.624348718725997 | 0 | 0 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | ATOM/regtest-1/Ca.inp | |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | -4755.162250522530 | -4755.1622505225287 | 2.10391e-15 | 0 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522525 | -4755.162250522530 | -4755.162250522530 | -4755.162250522535 | -4755.162250522535 | -4755.162250522535 | -4755.162250522527 | -4755.162250522527 | -4755.162250522530 | -4755.162250522530 | -4755.162250522535 | -4755.162250522527 | -4755.162250522522 | -4755.162250522522 | -4755.162250522529 | -4755.162250522529 | -4755.162250522530 | -4755.162250522530 | -4755.162250522527 | -4755.162250522526 | -4755.162250522525 | -4755.162250522519 | -4755.162250522526 | -4755.162250522525 | -4755.162250522526 | -4755.162250522525 | -4755.162250522525 | -4755.162250522535 | -4755.162250522530 | -4755.162250522530 | -4755.162250522529 | -4755.162250522525 | -4755.162250522525 | -4755.162250522531 | -4755.162250522533 | ATOM/regtest-1/Cd.inp | |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | -7580.953295739660 | -7580.9532957396577 | 2.8793e-15 | 0 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739662 | -7580.953295739660 | -7580.953295739662 | -7580.953295739660 | -7580.953295739659 | -7580.953295739673 | -7580.953295739652 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739662 | -7580.953295739660 | -7580.953295739641 | -7580.953295739652 | -7580.953295739648 | -7580.953295739636 | -7580.953295739657 | -7580.953295739648 | -7580.953295739640 | -7580.953295739658 | -7580.953295739636 | -7580.953295739644 | -7580.953295739658 | -7580.953295739642 | -7580.953295739658 | -7580.953295739647 | -7580.953295739647 | -7580.953295739654 | -7580.953295739637 | -7580.953295739637 | -7580.953295739650 | -7580.953295739658 | -7580.953295739657 | -7580.953295739658 | -7580.953295739647 | ATOM/regtest-1/Ce.inp | |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | -32945.088998311236 | -32945.088998311316 | 1.76681e-14 | 0 | -32945.088998311236 | -32945.088998311236 | -32945.088998311236 | -32945.088998311316 | -32945.088998310996 | -32945.088998310748 | -32945.088998311316 | -32945.088998311316 | -32945.088998311272 | -32945.088998311592 | -32945.088998311658 | -32945.088998311658 | -32945.088998311694 | -32945.088998311694 | -32945.088998311665 | -32945.088998311148 | -32945.088998311890 | -32945.088998311898 | -32945.088998311367 | -32945.088998311301 | -32945.088998311563 | -32945.088998311177 | -32945.088998311556 | -32945.088998311257 | -32945.088998311032 | -32945.088998311454 | -32945.088998311257 | -32945.088998311323 | -32945.088998311257 | -32945.088998311257 | -32945.088998311105 | -32945.088998311323 | -32945.088998311410 | -32945.088998311410 | -32945.088998311301 | -32945.088998311483 | -32945.088998311345 | -32945.088998311068 | -32945.088998311199 | ATOM/regtest-1/Cf.inp | |
| ATOM/regtest-1/Cl.inp | 35 | 1.0e-12 | -12.014421996940 | -12.014421996939999 | 0 | 0 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | ATOM/regtest-1/Cl.inp | |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | -32145.587504856194 | -32145.587504856037 | 2.47847e-14 | 0 | -32145.587504856194 | -32145.587504856194 | -32145.587504856194 | -32145.587504855368 | -32145.587504855997 | -32145.587504856005 | -32145.587504855910 | -32145.587504855954 | -32145.587504855943 | -32145.587504856234 | -32145.587504856638 | -32145.587504856638 | -32145.587504856681 | -32145.587504856681 | -32145.587504856681 | -32145.587504855921 | -32145.587504856820 | -32145.587504856834 | -32145.587504856096 | -32145.587504856085 | -32145.587504855946 | -32145.587504856034 | -32145.587504856063 | -32145.587504855986 | -32145.587504856037 | -32145.587504855808 | -32145.587504855986 | -32145.587504856107 | -32145.587504855986 | -32145.587504855896 | -32145.587504855928 | -32145.587504856165 | -32145.587504856176 | -32145.587504856176 | -32145.587504855968 | -32145.587504856136 | -32145.587504856012 | -32145.587504855914 | -32145.587504855772 | ATOM/regtest-1/Cm.inp | |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | -1380.064008932941 | -1380.0640089329449 | 5.76646e-15 | 0 | -1380.064008932941 | -1380.064008932941 | -1380.064008932941 | -1380.064008932945 | -1380.064008932945 | -1380.064008932945 | -1380.064008932945 | -1380.064008932945 | -1380.064008932944 | -1380.064008932945 | -1380.064008932947 | -1380.064008932947 | -1380.064008932947 | -1380.064008932947 | -1380.064008932945 | -1380.064008932952 | -1380.064008932949 | -1380.064008932949 | -1380.064008932948 | -1380.064008932942 | -1380.064008932943 | -1380.064008932946 | -1380.064008932942 | -1380.064008932946 | -1380.064008932942 | -1380.064008932945 | -1380.064008932946 | -1380.064008932942 | -1380.064008932946 | -1380.064008932942 | -1380.064008932942 | -1380.064008932946 | -1380.064008932944 | -1380.064008932944 | -1380.064008932945 | -1380.064008932937 | -1380.064008932949 | -1380.064008932938 | -1380.064008932947 | ATOM/regtest-1/Co.inp | |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | -1048.280115347609 | -1048.2801153476039 | 2.94986e-14 | 0 | -1048.280115347609 | -1048.280115347609 | -1048.280115347609 | -1048.280115347625 | -1048.280115347625 | -1048.280115347602 | -1048.280115347592 | -1048.280115347598 | -1048.280115347625 | -1048.280115347606 | -1048.280115347628 | -1048.280115347628 | -1048.280115347628 | -1048.280115347628 | -1048.280115347629 | -1048.280115347618 | -1048.280115347604 | -1048.280115347604 | -1048.280115347613 | -1048.280115347613 | -1048.280115347600 | -1048.280115347603 | -1048.280115347603 | -1048.280115347597 | -1048.280115347599 | -1048.280115347573 | -1048.280115347597 | -1048.280115347599 | -1048.280115347597 | -1048.280115347606 | -1048.280115347599 | -1048.280115347606 | -1048.280115347605 | -1048.280115347605 | -1048.280115347601 | -1048.280115347581 | -1048.280115347603 | -1048.280115347600 | -1048.280115347598 | ATOM/regtest-1/Cr.inp | |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | -7783.852858867027 | -7783.8528588670088 | 1.8695e-14 | 0 | -7783.852858867027 | -7783.852858867027 | -7783.852858867027 | -7783.852858867073 | -7783.852858866969 | -7783.852858866975 | -7783.852858867073 | -7783.852858866981 | -7783.852858866980 | -7783.852858867045 | -7783.852858867061 | -7783.852858867061 | -7783.852858867060 | -7783.852858867060 | -7783.852858867068 | -7783.852858867053 | -7783.852858866972 | -7783.852858866972 | -7783.852858867046 | -7783.852858867029 | -7783.852858867013 | -7783.852858866981 | -7783.852858866984 | -7783.852858866994 | -7783.852858866946 | -7783.852858866981 | -7783.852858866994 | -7783.852858866919 | -7783.852858866994 | -7783.852858866919 | -7783.852858866995 | -7783.852858867037 | -7783.852858867034 | -7783.852858867034 | -7783.852858866948 | -7783.852858866863 | -7783.852858867109 | -7783.852858867009 | -7783.852858866990 | ATOM/regtest-1/Cs.inp | |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | -1664.363882422079 | -1664.363882422075 | 4.78145e-15 | 0 | -1664.363882422079 | -1664.363882422079 | -1664.363882422079 | -1664.363882422078 | -1664.363882422078 | -1664.363882422078 | -1664.363882422078 | -1664.363882422080 | -1664.363882422074 | -1664.363882422075 | -1664.363882422069 | -1664.363882422069 | -1664.363882422069 | -1664.363882422069 | -1664.363882422068 | -1664.363882422073 | -1664.363882422083 | -1664.363882422083 | -1664.363882422077 | -1664.363882422072 | -1664.363882422072 | -1664.363882422070 | -1664.363882422072 | -1664.363882422075 | -1664.363882422074 | -1664.363882422080 | -1664.363882422075 | -1664.363882422074 | -1664.363882422075 | -1664.363882422074 | -1664.363882422074 | -1664.363882422074 | -1664.363882422078 | -1664.363882422078 | -1664.363882422072 | -1664.363882422081 | -1664.363882422067 | -1664.363882422077 | -1664.363882422072 | ATOM/regtest-1/Cu.inp | |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | -12505.237590710038 | -12505.237590710016 | 4.21829e-15 | 0 | -12505.237590710038 | -12505.237590710038 | -12505.237590710038 | -12505.237590710061 | -12505.237590710061 | -12505.237590710061 | -12505.237590710061 | -12505.237590710030 | -12505.237590710040 | -12505.237590710014 | -12505.237590709983 | -12505.237590709983 | -12505.237590709983 | -12505.237590709983 | -12505.237590709987 | -12505.237590710025 | -12505.237590710003 | -12505.237590710003 | -12505.237590710007 | -12505.237590710040 | -12505.237590710040 | -12505.237590710025 | -12505.237590710020 | -12505.237590710020 | -12505.237590710016 | -12505.237590710030 | -12505.237590710020 | -12505.237590710016 | -12505.237590710020 | -12505.237590710016 | -12505.237590710016 | -12505.237590710036 | -12505.237590709996 | -12505.237590709996 | -12505.237590710014 | -12505.237590710007 | -12505.237590709963 | -12505.237590710001 | -12505.237590710001 | ATOM/regtest-1/Dy.inp | |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | -13458.562631209224 | -13458.562631209197 | 4.05464e-15 | 0 | -13458.562631209224 | -13458.562631209224 | -13458.562631209224 | -13458.562631209190 | -13458.562631209190 | -13458.562631209190 | -13458.562631209190 | -13458.562631209210 | -13458.562631209194 | -13458.562631209143 | -13458.562631209199 | -13458.562631209199 | -13458.562631209199 | -13458.562631209199 | -13458.562631209219 | -13458.562631209186 | -13458.562631209159 | -13458.562631209159 | -13458.562631209183 | -13458.562631209197 | -13458.562631209192 | -13458.562631209224 | -13458.562631209168 | -13458.562631209203 | -13458.562631209186 | -13458.562631209152 | -13458.562631209203 | -13458.562631209186 | -13458.562631209203 | -13458.562631209186 | -13458.562631209186 | -13458.562631209221 | -13458.562631209239 | -13458.562631209239 | -13458.562631209186 | -13458.562631209208 | -13458.562631209210 | -13458.562631209217 | -13458.562631209179 | ATOM/regtest-1/Er.inp | |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | -29422.852775270741 | -29422.852775270811 | 2.47289e-15 | 0 | -29422.852775270741 | -29422.852775270741 | -29422.852775270741 | -29422.852775270796 | -29422.852775270796 | -29422.852775270796 | -29422.852775270796 | -29422.852775270803 | -29422.852775270832 | -29422.852775270821 | -29422.852775270814 | -29422.852775270814 | -29422.852775270814 | -29422.852775270814 | -29422.852775270811 | -29422.852775270741 | -29422.852775270796 | -29422.852775270843 | -29422.852775270800 | -29422.852775270829 | -29422.852775270811 | -29422.852775270821 | -29422.852775270807 | -29422.852775270814 | -29422.852775270814 | -29422.852775270738 | -29422.852775270814 | -29422.852775270814 | -29422.852775270814 | -29422.852775270814 | -29422.852775270814 | -29422.852775270781 | -29422.852775270861 | -29422.852775270861 | -29422.852775270792 | -29422.852775270771 | -29422.852775270818 | -29422.852775270771 | -29422.852775270741 | ATOM/regtest-1/Es.inp | |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | -11103.332486243093 | -11103.332486243089 | 4.09559e-15 | 0 | -11103.332486243093 | -11103.332486243093 | -11103.332486243093 | -11103.332486243120 | -11103.332486243120 | -11103.332486243120 | -11103.332486243120 | -11103.332486243089 | -11103.332486243116 | -11103.332486243135 | -11103.332486243073 | -11103.332486243073 | -11103.332486243073 | -11103.332486243073 | -11103.332486243062 | -11103.332486243118 | -11103.332486243120 | -11103.332486243120 | -11103.332486243111 | -11103.332486243067 | -11103.332486243067 | -11103.332486243062 | -11103.332486243078 | -11103.332486243082 | -11103.332486243089 | -11103.332486243078 | -11103.332486243082 | -11103.332486243089 | -11103.332486243082 | -11103.332486243089 | -11103.332486243089 | -11103.332486243098 | -11103.332486243082 | -11103.332486243082 | -11103.332486243104 | -11103.332486243080 | -11103.332486243047 | -11103.332486243102 | -11103.332486243091 | ATOM/regtest-1/Eu.inp | |
| ATOM/regtest-1/F.inp | 35 | 1.0e-12 | -24.155930244393 | -24.155930244393002 | 0 | 0 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | ATOM/regtest-1/F.inp | |
| ATOM/regtest-1/Fe.inp | 35 | 1.0e-12 | -1271.081732376030 | -1271.0817323760321 | 1.60994e-15 | 0 | -1271.081732376030 | -1271.081732376030 | -1271.081732376030 | -1271.081732376033 | -1271.081732376033 | -1271.081732376033 | -1271.081732376033 | -1271.081732376033 | -1271.081732376033 | -1271.081732376032 | -1271.081732376032 | -1271.081732376032 | -1271.081732376032 | -1271.081732376032 | -1271.081732376032 | -1271.081732376033 | -1271.081732376031 | -1271.081732376034 | -1271.081732376034 | -1271.081732376032 | -1271.081732376032 | -1271.081732376033 | -1271.081732376033 | -1271.081732376031 | -1271.081732376032 | -1271.081732376034 | -1271.081732376031 | -1271.081732376032 | -1271.081732376031 | -1271.081732376032 | -1271.081732376032 | -1271.081732376033 | -1271.081732376032 | -1271.081732376032 | -1271.081732376030 | -1271.081732376033 | -1271.081732376031 | -1271.081732376033 | -1271.081732376033 | ATOM/regtest-1/Fe.inp | |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | -31274.345815344659 | -31274.345815344677 | 5.11829e-15 | 0 | -31274.345815344659 | -31274.345815344659 | -31274.345815344659 | -31274.345815344681 | -31274.345815344681 | -31274.345815344681 | -31274.345815344681 | -31274.345815344645 | -31274.345815344710 | -31274.345815344801 | -31274.345815344677 | -31274.345815344677 | -31274.345815344677 | -31274.345815344677 | -31274.345815344648 | -31274.345815344695 | -31274.345815344637 | -31274.345815344637 | -31274.345815344699 | -31274.345815344655 | -31274.345815344703 | -31274.345815344641 | -31274.345815344645 | -31274.345815344685 | -31274.345815344641 | -31274.345815344557 | -31274.345815344685 | -31274.345815344641 | -31274.345815344685 | -31274.345815344641 | -31274.345815344641 | -31274.345815344699 | -31274.345815344717 | -31274.345815344717 | -31274.345815344714 | -31274.345815344837 | -31274.345815344732 | -31274.345815344594 | -31274.345815344710 | ATOM/regtest-1/Fm.inp | |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | -24256.533496930944 | -24256.533496930657 | 1.90474e-14 | 0 | -24256.533496930944 | -24256.533496930944 | -24256.533496930944 | -24256.533496930657 | -24256.533496930566 | -24256.533496930657 | -24256.533496930690 | -24256.533496930544 | -24256.533496930722 | -24256.533496931010 | -24256.533496930835 | -24256.533496930835 | -24256.533496930817 | -24256.533496930817 | -24256.533496930770 | -24256.533496930580 | -24256.533496930195 | -24256.533496930195 | -24256.533496930559 | -24256.533496930580 | -24256.533496930526 | -24256.533496930489 | -24256.533496930617 | -24256.533496930784 | -24256.533496930428 | -24256.533496930682 | -24256.533496930784 | -24256.533496930697 | -24256.533496930784 | -24256.533496930697 | -24256.533496930690 | -24256.533496930952 | -24256.533496930409 | -24256.533496930409 | -24256.533496930406 | -24256.533496930278 | -24256.533496930522 | -24256.533496930526 | -24256.533496930522 | ATOM/regtest-1/Fr.inp | |
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | -141.305136524845 | -141.30513652484501 | 0 | 0 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | ATOM/regtest-1/Ga.inp | |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | -10382.687670791604 | -10382.687670791604 | 1.57675e-15 | 0 | -10382.687670791604 | -10382.687670791604 | -10382.687670791604 | -10382.687670791602 | -10382.687670791593 | -10382.687670791605 | -10382.687670791593 | -10382.687670791600 | -10382.687670791609 | -10382.687670791604 | -10382.687670791609 | -10382.687670791609 | -10382.687670791609 | -10382.687670791609 | -10382.687670791607 | -10382.687670791594 | -10382.687670791607 | -10382.687670791598 | -10382.687670791602 | -10382.687670791602 | -10382.687670791614 | -10382.687670791613 | -10382.687670791602 | -10382.687670791604 | -10382.687670791594 | -10382.687670791594 | -10382.687670791604 | -10382.687670791594 | -10382.687670791604 | -10382.687670791613 | -10382.687670791613 | -10382.687670791609 | -10382.687670791609 | -10382.687670791609 | -10382.687670791602 | -10382.687670791587 | -10382.687670791611 | -10382.687670791607 | -10382.687670791602 | ATOM/regtest-1/Gd.inp | |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | -2076.605271023545 | -2076.6052710235381 | 4.81769e-15 | 0 | -2076.605271023545 | -2076.605271023545 | -2076.605271023545 | -2076.605271023536 | -2076.605271023538 | -2076.605271023538 | -2076.605271023530 | -2076.605271023532 | -2076.605271023540 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023538 | -2076.605271023531 | -2076.605271023528 | -2076.605271023528 | -2076.605271023538 | -2076.605271023539 | -2076.605271023535 | -2076.605271023542 | -2076.605271023536 | -2076.605271023537 | -2076.605271023534 | -2076.605271023538 | -2076.605271023537 | -2076.605271023534 | -2076.605271023537 | -2076.605271023534 | -2076.605271023534 | -2076.605271023543 | -2076.605271023542 | -2076.605271023542 | -2076.605271023544 | -2076.605271023543 | -2076.605271023536 | -2076.605271023539 | -2076.605271023538 | ATOM/regtest-1/Ge.inp | |
| ATOM/regtest-1/H.inp | 35 | 1.0e-12 | -0.457648648451 | -0.45764864845100001 | 0 | 0 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | ATOM/regtest-1/H.inp | |
| ATOM/regtest-1/He.inp | 35 | 1.0e-12 | -2.855160426154 | -2.8551604261539998 | 0 | 0 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | ATOM/regtest-1/He.inp | |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | -14315.157855084748 | -14315.157855084732 | 2.28721e-15 | 0 | -14315.157855084748 | -14315.157855084748 | -14315.157855084748 | -14315.157855084719 | -14315.157855084719 | -14315.157855084719 | -14315.157855084719 | -14315.157855084752 | -14315.157855084737 | -14315.157855084737 | -14315.157855084730 | -14315.157855084730 | -14315.157855084730 | -14315.157855084730 | -14315.157855084737 | -14315.157855084752 | -14315.157855084723 | -14315.157855084723 | -14315.157855084753 | -14315.157855084748 | -14315.157855084735 | -14315.157855084750 | -14315.157855084741 | -14315.157855084728 | -14315.157855084710 | -14315.157855084733 | -14315.157855084728 | -14315.157855084710 | -14315.157855084728 | -14315.157855084710 | -14315.157855084710 | -14315.157855084712 | -14315.157855084764 | -14315.157855084764 | -14315.157855084732 | -14315.157855084743 | -14315.157855084735 | -14315.157855084744 | -14315.157855084730 | ATOM/regtest-1/Hf.inp | |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | -18489.969415112271 | -18489.969415112275 | 6.29613e-15 | 0 | -18489.969415112271 | -18489.969415112271 | -18489.969415112271 | -18489.969415112253 | -18489.969415112253 | -18489.969415112275 | -18489.969415112275 | -18489.969415112249 | -18489.969415112268 | -18489.969415112297 | -18489.969415112217 | -18489.969415112217 | -18489.969415112209 | -18489.969415112209 | -18489.969415112209 | -18489.969415112351 | -18489.969415112319 | -18489.969415112304 | -18489.969415112304 | -18489.969415112246 | -18489.969415112311 | -18489.969415112308 | -18489.969415112279 | -18489.969415112289 | -18489.969415112311 | -18489.969415112279 | -18489.969415112289 | -18489.969415112311 | -18489.969415112289 | -18489.969415112311 | -18489.969415112311 | -18489.969415112391 | -18489.969415112242 | -18489.969415112242 | -18489.969415112322 | -18489.969415112264 | -18489.969415112220 | -18489.969415112231 | -18489.969415112209 | ATOM/regtest-1/Hg.inp | |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | -12061.463640656326 | -12061.463640656364 | 4.82592e-15 | 0 | -12061.463640656326 | -12061.463640656326 | -12061.463640656326 | -12061.463640656391 | -12061.463640656391 | -12061.463640656391 | -12061.463640656391 | -12061.463640656362 | -12061.463640656340 | -12061.463640656353 | -12061.463640656380 | -12061.463640656380 | -12061.463640656380 | -12061.463640656380 | -12061.463640656422 | -12061.463640656415 | -12061.463640656410 | -12061.463640656410 | -12061.463640656364 | -12061.463640656326 | -12061.463640656350 | -12061.463640656422 | -12061.463640656360 | -12061.463640656348 | -12061.463640656360 | -12061.463640656360 | -12061.463640656348 | -12061.463640656360 | -12061.463640656348 | -12061.463640656360 | -12061.463640656360 | -12061.463640656330 | -12061.463640656375 | -12061.463640656375 | -12061.463640656399 | -12061.463640656417 | -12061.463640656384 | -12061.463640656386 | -12061.463640656353 | ATOM/regtest-1/Ho.inp | |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | -6277.337937891358 | -6277.3379378913569 | 2.17328e-15 | 0 | -6277.337937891358 | -6277.337937891358 | -6277.337937891358 | -6277.337937891357 | -6277.337937891357 | -6277.337937891357 | -6277.337937891357 | -6277.337937891359 | -6277.337937891359 | -6277.337937891349 | -6277.337937891360 | -6277.337937891360 | -6277.337937891360 | -6277.337937891360 | -6277.337937891358 | -6277.337937891351 | -6277.337937891346 | -6277.337937891346 | -6277.337937891344 | -6277.337937891343 | -6277.337937891360 | -6277.337937891353 | -6277.337937891361 | -6277.337937891355 | -6277.337937891351 | -6277.337937891359 | -6277.337937891355 | -6277.337937891351 | -6277.337937891355 | -6277.337937891351 | -6277.337937891351 | -6277.337937891353 | -6277.337937891347 | -6277.337937891347 | -6277.337937891357 | -6277.337937891353 | -6277.337937891361 | -6277.337937891346 | -6277.337937891361 | ATOM/regtest-1/I.inp | |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | -5742.002592064516 | -5742.0025920645276 | 5.86055e-15 | 0 | -5742.002592064516 | -5742.002592064516 | -5742.002592064516 | -5742.002592064561 | -5742.002592064561 | -5742.002592064561 | -5742.002592064561 | -5742.002592064528 | -5742.002592064537 | -5742.002592064532 | -5742.002592064525 | -5742.002592064525 | -5742.002592064525 | -5742.002592064525 | -5742.002592064516 | -5742.002592064547 | -5742.002592064535 | -5742.002592064535 | -5742.002592064556 | -5742.002592064556 | -5742.002592064556 | -5742.002592064526 | -5742.002592064529 | -5742.002592064547 | -5742.002592064520 | -5742.002592064545 | -5742.002592064547 | -5742.002592064520 | -5742.002592064547 | -5742.002592064520 | -5742.002592064520 | -5742.002592064542 | -5742.002592064508 | -5742.002592064508 | -5742.002592064528 | -5742.002592064546 | -5742.002592064520 | -5742.002592064524 | -5742.002592064524 | ATOM/regtest-1/In.inp | |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | -16809.392853649279 | -16809.392853649308 | 5.19421e-15 | 0 | -16809.392853649279 | -16809.392853649279 | -16809.392853649279 | -16809.392853649297 | -16809.392853649297 | -16809.392853649297 | -16809.392853649297 | -16809.392853649268 | -16809.392853649249 | -16809.392853649271 | -16809.392853649311 | -16809.392853649311 | -16809.392853649311 | -16809.392853649311 | -16809.392853649311 | -16809.392853649351 | -16809.392853649311 | -16809.392853649311 | -16809.392853649395 | -16809.392853649337 | -16809.392853649337 | -16809.392853649304 | -16809.392853649289 | -16809.392853649340 | -16809.392853649308 | -16809.392853649391 | -16809.392853649340 | -16809.392853649308 | -16809.392853649340 | -16809.392853649308 | -16809.392853649308 | -16809.392853649297 | -16809.392853649293 | -16809.392853649293 | -16809.392853649289 | -16809.392853649268 | -16809.392853649279 | -16809.392853649264 | -16809.392853649322 | ATOM/regtest-1/Ir.inp | |
| ATOM/regtest-1/K.inp | 35 | 1.0e-12 | -599.894767798057 | -599.89476779805796 | 1.7056e-15 | 0 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798059 | -599.894767798058 | -599.894767798058 | ATOM/regtest-1/K.inp | |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | -1202.238539503363 | -1202.23853950337 | 5.86288e-15 | 0 | -1202.238539503363 | -1202.238539503363 | -1202.238539503363 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503370 | -1202.238539503370 | -1202.238539503368 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503368 | -1202.238539503368 | -1202.238539503372 | -1202.238539503373 | -1202.238539503367 | -1202.238539503373 | -1202.238539503365 | -1202.238539503366 | -1202.238539503369 | -1202.238539503369 | -1202.238539503366 | -1202.238539503369 | -1202.238539503366 | -1202.238539503369 | -1202.238539503369 | -1202.238539503366 | -1202.238539503374 | -1202.238539503374 | -1202.238539503373 | -1202.238539503375 | -1202.238539503372 | -1202.238539503372 | -1202.238539503370 | ATOM/regtest-1/Kr.inp | |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | -8907.178393448085 | -8907.1783934482028 | 3.63505e-14 | 0 | -8907.178393448085 | -8907.178393448085 | -8907.178393448085 | -8907.178393448148 | -8907.178393448334 | -8907.178393448292 | -8907.178393448325 | -8907.178393448325 | -8907.178393448328 | -8907.178393448323 | -8907.178393448203 | -8907.178393448203 | -8907.178393448203 | -8907.178393448203 | -8907.178393448210 | -8907.178393448370 | -8907.178393448406 | -8907.178393448406 | -8907.178393448119 | -8907.178393448130 | -8907.178393448194 | -8907.178393448221 | -8907.178393448195 | -8907.178393448015 | -8907.178393448310 | -8907.178393447879 | -8907.178393448015 | -8907.178393448299 | -8907.178393448015 | -8907.178393448185 | -8907.178393448310 | -8907.178393448075 | -8907.178393448061 | -8907.178393448061 | -8907.178393448226 | -8907.178393448259 | -8907.178393448321 | -8907.178393448108 | -8907.178393448261 | ATOM/regtest-1/La.inp | |
| ATOM/regtest-1/Li.inp | 35 | 1.0e-12 | -7.448964316275 | -7.4489643162750001 | 0 | 0 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | ATOM/regtest-1/Li.inp | |
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | -33560.761446558608 | -33560.761446558608 | 3.90239e-15 | 0 | -33560.761446558608 | -33560.761446558608 | -33560.761446558608 | -33560.761446558528 | -33560.761446558528 | -33560.761446558528 | -33560.761446558528 | -33560.761446558499 | -33560.761446558645 | -33560.761446558645 | -33560.761446558667 | -33560.761446558667 | -33560.761446558667 | -33560.761446558667 | -33560.761446558718 | -33560.761446558528 | -33560.761446558601 | -33560.761446558601 | -33560.761446558572 | -33560.761446558645 | -33560.761446558645 | -33560.761446558514 | -33560.761446558572 | -33560.761446558587 | -33560.761446558652 | -33560.761446558550 | -33560.761446558587 | -33560.761446558652 | -33560.761446558587 | -33560.761446558652 | -33560.761446558652 | -33560.761446558550 | -33560.761446558645 | -33560.761446558645 | -33560.761446558623 | -33560.761446558477 | -33560.761446558667 | -33560.761446558587 | -33560.761446558558 | ATOM/regtest-1/Lr.inp | |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | -13847.754838320039 | -13847.754838320036 | 3.54662e-15 | 0 | -13847.754838320039 | -13847.754838320039 | -13847.754838320039 | -13847.754838320032 | -13847.754838320032 | -13847.754838320032 | -13847.754838320032 | -13847.754838320026 | -13847.754838320021 | -13847.754838320048 | -13847.754838320014 | -13847.754838320014 | -13847.754838320014 | -13847.754838320014 | -13847.754838320008 | -13847.754838320052 | -13847.754838320021 | -13847.754838320061 | -13847.754838320046 | -13847.754838319986 | -13847.754838320065 | -13847.754838320005 | -13847.754838320008 | -13847.754838320039 | -13847.754838320036 | -13847.754838320037 | -13847.754838320039 | -13847.754838320036 | -13847.754838320039 | -13847.754838320036 | -13847.754838320036 | -13847.754838320026 | -13847.754838320045 | -13847.754838320045 | -13847.754838320052 | -13847.754838320054 | -13847.754838320010 | -13847.754838320003 | -13847.754838320001 | ATOM/regtest-1/Lu.inp | |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | -32034.920390459069 | -32034.920390459083 | 4.42895e-15 | 0 | -32034.920390459069 | -32034.920390459069 | -32034.920390459069 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390459134 | -32034.920390459109 | -32034.920390459058 | -32034.920390459200 | -32034.920390459200 | -32034.920390459200 | -32034.920390459200 | -32034.920390459225 | -32034.920390459018 | -32034.920390459141 | -32034.920390459141 | -32034.920390459065 | -32034.920390459196 | -32034.920390459170 | -32034.920390459160 | -32034.920390459083 | -32034.920390458963 | -32034.920390459105 | -32034.920390459054 | -32034.920390458963 | -32034.920390459105 | -32034.920390458963 | -32034.920390459105 | -32034.920390459105 | -32034.920390459123 | -32034.920390459079 | -32034.920390459079 | -32034.920390459043 | -32034.920390459036 | -32034.920390459167 | -32034.920390459090 | -32034.920390459065 | ATOM/regtest-1/Md.inp | |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | -199.838235999813 | -199.838235999814 | 2.00535e-14 | 0 | -199.838235999813 | -199.838235999813 | -199.838235999813 | -199.838235999815 | -199.838235999815 | -199.838235999815 | -199.838235999815 | -199.838235999817 | -199.838235999817 | -199.838235999814 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999815 | -199.838235999815 | -199.838235999815 | -199.838235999814 | -199.838235999815 | -199.838235999812 | -199.838235999813 | -199.838235999813 | -199.838235999814 | -199.838235999813 | -199.838235999812 | -199.838235999814 | -199.838235999813 | -199.838235999814 | -199.838235999814 | -199.838235999814 | -199.838235999813 | -199.838235999814 | -199.838235999814 | -199.838235999815 | -199.838235999815 | -199.838235999814 | -199.838235999813 | -199.838235999814 | ATOM/regtest-1/Mg.inp | |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | -1148.426745992361 | -1148.426745992359 | 4.35572e-15 | 0 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992354 | -1148.426745992359 | -1148.426745992364 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992358 | -1148.426745992360 | -1148.426745992359 | -1148.426745992359 | -1148.426745992361 | -1148.426745992356 | -1148.426745992364 | -1148.426745992358 | -1148.426745992357 | -1148.426745992362 | -1148.426745992357 | -1148.426745992356 | -1148.426745992362 | -1148.426745992357 | -1148.426745992362 | -1148.426745992357 | -1148.426745992357 | -1148.426745992357 | -1148.426745992355 | -1148.426745992355 | -1148.426745992357 | -1148.426745992359 | -1148.426745992359 | -1148.426745992356 | -1148.426745992360 | ATOM/regtest-1/Mn.inp | |
| ATOM/regtest-1/Mo.inp | 35 | 1.0e-12 | -7.280764062212 | -7.2807640622119996 | 0 | 0 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | ATOM/regtest-1/Mo.inp | |
| ATOM/regtest-1/N.inp | 35 | 1.0e-12 | -54.324392743876 | -54.324392743875997 | 0 | 0 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | ATOM/regtest-1/N.inp | |
| ATOM/regtest-1/Na.inp | 35 | 1.0e-12 | -162.164361900047 | -162.16436190004799 | 6.13427e-15 | 0 | -162.164361900047 | -162.164361900047 | -162.164361900047 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900047 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900047 | -162.164361900048 | -162.164361900048 | -162.164361900047 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | -162.164361900048 | ATOM/regtest-1/Na.inp | |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | -3788.706944734586 | -3788.7069447345921 | 4.68106e-15 | 0 | -3788.706944734586 | -3788.706944734586 | -3788.706944734586 | -3788.706944734589 | -3788.706944734597 | -3788.706944734588 | -3788.706944734589 | -3788.706944734585 | -3788.706944734593 | -3788.706944734593 | -3788.706944734584 | -3788.706944734584 | -3788.706944734592 | -3788.706944734592 | -3788.706944734584 | -3788.706944734583 | -3788.706944734596 | -3788.706944734596 | -3788.706944734608 | -3788.706944734595 | -3788.706944734602 | -3788.706944734604 | -3788.706944734585 | -3788.706944734588 | -3788.706944734599 | -3788.706944734606 | -3788.706944734588 | -3788.706944734608 | -3788.706944734588 | -3788.706944734601 | -3788.706944734586 | -3788.706944734586 | -3788.706944734610 | -3788.706944734610 | -3788.706944734598 | -3788.706944734598 | -3788.706944734583 | -3788.706944734593 | -3788.706944734586 | ATOM/regtest-1/Nb.inp | |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | -9285.360557295497 | -9285.360557295493 | 2.15488e-15 | 0 | -9285.360557295497 | -9285.360557295497 | -9285.360557295497 | -9285.360557295486 | -9285.360557295486 | -9285.360557295493 | -9285.360557295513 | -9285.360557295488 | -9285.360557295489 | -9285.360557295480 | -9285.360557295477 | -9285.360557295477 | -9285.360557295477 | -9285.360557295477 | -9285.360557295475 | -9285.360557295498 | -9285.360557295502 | -9285.360557295502 | -9285.360557295509 | -9285.360557295478 | -9285.360557295491 | -9285.360557295509 | -9285.360557295482 | -9285.360557295506 | -9285.360557295497 | -9285.360557295493 | -9285.360557295506 | -9285.360557295497 | -9285.360557295506 | -9285.360557295504 | -9285.360557295504 | -9285.360557295495 | -9285.360557295482 | -9285.360557295482 | -9285.360557295511 | -9285.360557295497 | -9285.360557295480 | -9285.360557295484 | -9285.360557295491 | ATOM/regtest-1/Nd.inp | |
| ATOM/regtest-1/Ne.inp | 35 | 1.0e-12 | -128.784840363444 | -128.784840363445 | 7.7242e-15 | 0 | -128.784840363444 | -128.784840363444 | -128.784840363444 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363444 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363444 | -128.784840363444 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | -128.784840363445 | ATOM/regtest-1/Ne.inp | |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | -1507.584369129009 | -1507.584369129009 | 3.31804e-15 | 0 | -1507.584369129009 | -1507.584369129009 | -1507.584369129009 | -1507.584369129006 | -1507.584369129006 | -1507.584369129006 | -1507.584369129006 | -1507.584369129005 | -1507.584369129011 | -1507.584369129012 | -1507.584369129007 | -1507.584369129007 | -1507.584369129007 | -1507.584369129007 | -1507.584369129008 | -1507.584369129010 | -1507.584369129014 | -1507.584369129014 | -1507.584369129013 | -1507.584369129012 | -1507.584369129010 | -1507.584369129010 | -1507.584369129009 | -1507.584369129007 | -1507.584369129009 | -1507.584369129009 | -1507.584369129007 | -1507.584369129009 | -1507.584369129007 | -1507.584369129009 | -1507.584369129009 | -1507.584369129008 | -1507.584369129008 | -1507.584369129008 | -1507.584369129009 | -1507.584369129013 | -1507.584369129012 | -1507.584369129007 | -1507.584369129004 | ATOM/regtest-1/Ni.inp | |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | -32781.062987846963 | -32781.062987846999 | 4.88303e-15 | 0 | -32781.062987846963 | -32781.062987846963 | -32781.062987846963 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987846970 | -32781.062987846919 | -32781.062987846992 | -32781.062987846897 | -32781.062987846897 | -32781.062987846897 | -32781.062987846897 | -32781.062987846948 | -32781.062987846941 | -32781.062987846999 | -32781.062987847065 | -32781.062987847101 | -32781.062987847050 | -32781.062987847101 | -32781.062987847101 | -32781.062987846934 | -32781.062987847006 | -32781.062987846955 | -32781.062987847159 | -32781.062987847006 | -32781.062987846955 | -32781.062987847006 | -32781.062987846955 | -32781.062987846955 | -32781.062987847021 | -32781.062987847014 | -32781.062987847014 | -32781.062987846984 | -32781.062987847123 | -32781.062987847014 | -32781.062987846992 | -32781.062987847079 | ATOM/regtest-1/No.inp | |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | -26324.227023421838 | -26324.227023421845 | 3.59317e-15 | 0 | -26324.227023421838 | -26324.227023421838 | -26324.227023421838 | -26324.227023421881 | -26324.227023421881 | -26324.227023421881 | -26324.227023421881 | -26324.227023421881 | -26324.227023421794 | -26324.227023421914 | -26324.227023421834 | -26324.227023421834 | -26324.227023421834 | -26324.227023421834 | -26324.227023421830 | -26324.227023421834 | -26324.227023421925 | -26324.227023421907 | -26324.227023421838 | -26324.227023421881 | -26324.227023421838 | -26324.227023421838 | -26324.227023421852 | -26324.227023421845 | -26324.227023421940 | -26324.227023421910 | -26324.227023421845 | -26324.227023421940 | -26324.227023421845 | -26324.227023421940 | -26324.227023421940 | -26324.227023421823 | -26324.227023421838 | -26324.227023421838 | -26324.227023421838 | -26324.227023421940 | -26324.227023421910 | -26324.227023421889 | -26324.227023421903 | ATOM/regtest-1/Np.inp | |
| ATOM/regtest-1/O.inp | 35 | 1.0e-12 | -74.916452218172 | -74.916452218171997 | 1.34679e-14 | 0 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | ATOM/regtest-1/O.inp | |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | -16293.593739778924 | -16293.593739778944 | 5.02372e-15 | 0 | -16293.593739778929 | -16293.593739778929 | -16293.593739778929 | -16293.593739778957 | -16293.593739778957 | -16293.593739778957 | -16293.593739778957 | -16293.593739778922 | -16293.593739778929 | -16293.593739778929 | -16293.593739778888 | -16293.593739778888 | -16293.593739778888 | -16293.593739778888 | -16293.593739778902 | -16293.593739778906 | -16293.593739778928 | -16293.593739778946 | -16293.593739778975 | -16293.593739778931 | -16293.593739778944 | -16293.593739778917 | -16293.593739778920 | -16293.593739778993 | -16293.593739778946 | -16293.593739778984 | -16293.593739778993 | -16293.593739778946 | -16293.593739778993 | -16293.593739778946 | -16293.593739778946 | -16293.593739778982 | -16293.593739778948 | -16293.593739778948 | -16293.593739778862 | -16293.593739778971 | -16293.593739778904 | -16293.593739778942 | -16293.593739778953 | ATOM/regtest-1/Os.inp | |
| ATOM/regtest-1/P.inp | 35 | 1.0e-12 | -341.025422074612 | -341.02542207461198 | 6.00062e-15 | 0 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074613 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074613 | -341.025422074612 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074611 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074611 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074611 | -341.025422074611 | -341.025422074612 | -341.025422074612 | ATOM/regtest-1/P.inp | |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | -25009.637645804374 | -25009.637645804349 | 3.63658e-15 | 0 | -25009.637645804440 | -25009.637645804440 | -25009.637645804440 | -25009.637645804349 | -25009.637645804349 | -25009.637645804349 | -25009.637645804349 | -25009.637645804396 | -25009.637645804341 | -25009.637645804378 | -25009.637645804301 | -25009.637645804301 | -25009.637645804301 | -25009.637645804301 | -25009.637645804287 | -25009.637645804374 | -25009.637645804392 | -25009.637645804363 | -25009.637645804287 | -25009.637645804294 | -25009.637645804432 | -25009.637645804378 | -25009.637645804403 | -25009.637645804400 | -25009.637645804327 | -25009.637645804411 | -25009.637645804400 | -25009.637645804327 | -25009.637645804400 | -25009.637645804327 | -25009.637645804327 | -25009.637645804338 | -25009.637645804356 | -25009.637645804356 | -25009.637645804352 | -25009.637645804429 | -25009.637645804291 | -25009.637645804294 | -25009.637645804312 | ATOM/regtest-1/Pa.inp | |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | -19523.620036653581 | -19523.620036653563 | 7.82617e-15 | 0 | -19523.620036653581 | -19523.620036653581 | -19523.620036653581 | -19523.620036653585 | -19523.620036653585 | -19523.620036653585 | -19523.620036653585 | -19523.620036653574 | -19523.620036653530 | -19523.620036653530 | -19523.620036653570 | -19523.620036653570 | -19523.620036653570 | -19523.620036653570 | -19523.620036653563 | -19523.620036653560 | -19523.620036653560 | -19523.620036653560 | -19523.620036653530 | -19523.620036653541 | -19523.620036653552 | -19523.620036653552 | -19523.620036653505 | -19523.620036653519 | -19523.620036653629 | -19523.620036653523 | -19523.620036653519 | -19523.620036653629 | -19523.620036653519 | -19523.620036653629 | -19523.620036653629 | -19523.620036653563 | -19523.620036653549 | -19523.620036653549 | -19523.620036653410 | -19523.620036653505 | -19523.620036653596 | -19523.620036653563 | -19523.620036653534 | ATOM/regtest-1/Pb.inp | |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | -4937.941493761939 | -4937.9414937619304 | 3.6837e-15 | 0 | -4937.941493761939 | -4937.941493761939 | -4937.941493761939 | -4937.941493761925 | -4937.941493761925 | -4937.941493761925 | -4937.941493761925 | -4937.941493761933 | -4937.941493761945 | -4937.941493761949 | -4937.941493761930 | -4937.941493761930 | -4937.941493761930 | -4937.941493761930 | -4937.941493761920 | -4937.941493761939 | -4937.941493761925 | -4937.941493761925 | -4937.941493761930 | -4937.941493761942 | -4937.941493761920 | -4937.941493761936 | -4937.941493761929 | -4937.941493761946 | -4937.941493761914 | -4937.941493761930 | -4937.941493761946 | -4937.941493761914 | -4937.941493761946 | -4937.941493761914 | -4937.941493761914 | -4937.941493761941 | -4937.941493761914 | -4937.941493761914 | -4937.941493761932 | -4937.941493761945 | -4937.941493761915 | -4937.941493761934 | -4937.941493761933 | ATOM/regtest-1/Pd.inp | |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | -9651.249736044852 | -9651.2497360448833 | 6.78499e-15 | 0 | -9651.249736044852 | -9651.249736044852 | -9651.249736044852 | -9651.249736044896 | -9651.249736044896 | -9651.249736044896 | -9651.249736044896 | -9651.249736044869 | -9651.249736044818 | -9651.249736044845 | -9651.249736044898 | -9651.249736044898 | -9651.249736044898 | -9651.249736044898 | -9651.249736044902 | -9651.249736044883 | -9651.249736044887 | -9651.249736044887 | -9651.249736044860 | -9651.249736044863 | -9651.249736044869 | -9651.249736044860 | -9651.249736044874 | -9651.249736044867 | -9651.249736044900 | -9651.249736044852 | -9651.249736044867 | -9651.249736044900 | -9651.249736044867 | -9651.249736044900 | -9651.249736044900 | -9651.249736044882 | -9651.249736044896 | -9651.249736044896 | -9651.249736044909 | -9651.249736044871 | -9651.249736044894 | -9651.249736044882 | -9651.249736044869 | ATOM/regtest-1/Pm.inp | |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | -20670.502303047491 | -20670.502303047513 | 5.27996e-15 | 0 | -20670.502303047491 | -20670.502303047491 | -20670.502303047491 | -20670.502303047484 | -20670.502303047484 | -20670.502303047484 | -20670.502303047484 | -20670.502303047590 | -20670.502303047506 | -20670.502303047524 | -20670.502303047531 | -20670.502303047531 | -20670.502303047531 | -20670.502303047531 | -20670.502303047480 | -20670.502303047491 | -20670.502303047535 | -20670.502303047535 | -20670.502303047404 | -20670.502303047469 | -20670.502303047477 | -20670.502303047575 | -20670.502303047513 | -20670.502303047502 | -20670.502303047513 | -20670.502303047462 | -20670.502303047502 | -20670.502303047513 | -20670.502303047502 | -20670.502303047513 | -20670.502303047513 | -20670.502303047488 | -20670.502303047513 | -20670.502303047513 | -20670.502303047535 | -20670.502303047539 | -20670.502303047513 | -20670.502303047590 | -20670.502303047506 | ATOM/regtest-1/Po.inp | |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | -8895.969300207891 | -8895.9693002079057 | 2.04473e-15 | 0 | -8895.969300207891 | -8895.969300207891 | -8895.969300207891 | -8895.969300207924 | -8895.969300207924 | -8895.969300207924 | -8895.969300207924 | -8895.969300207918 | -8895.969300207917 | -8895.969300207917 | -8895.969300207909 | -8895.969300207909 | -8895.969300207909 | -8895.969300207909 | -8895.969300207924 | -8895.969300207920 | -8895.969300207913 | -8895.969300207913 | -8895.969300207906 | -8895.969300207906 | -8895.969300207920 | -8895.969300207904 | -8895.969300207902 | -8895.969300207900 | -8895.969300207900 | -8895.969300207897 | -8895.969300207900 | -8895.969300207900 | -8895.969300207900 | -8895.969300207900 | -8895.969300207900 | -8895.969300207908 | -8895.969300207895 | -8895.969300207895 | -8895.969300207908 | -8895.969300207906 | -8895.969300207904 | -8895.969300207911 | -8895.969300207895 | ATOM/regtest-1/Pr.inp | |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | -16995.855824396451 | -16995.855824396451 | 2.56861e-15 | 0 | -16995.855824396451 | -16995.855824396451 | -16995.855824396451 | -16995.855824396433 | -16995.855824396433 | -16995.855824396433 | -16995.855824396433 | -16995.855824396451 | -16995.855824396454 | -16995.855824396443 | -16995.855824396440 | -16995.855824396440 | -16995.855824396440 | -16995.855824396440 | -16995.855824396433 | -16995.855824396494 | -16995.855824396451 | -16995.855824396458 | -16995.855824396480 | -16995.855824396473 | -16995.855824396458 | -16995.855824396480 | -16995.855824396454 | -16995.855824396494 | -16995.855824396433 | -16995.855824396465 | -16995.855824396494 | -16995.855824396433 | -16995.855824396494 | -16995.855824396433 | -16995.855824396433 | -16995.855824396447 | -16995.855824396443 | -16995.855824396443 | -16995.855824396487 | -16995.855824396451 | -16995.855824396436 | -16995.855824396454 | -16995.855824396436 | ATOM/regtest-1/Pt.inp | |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | -27028.459891878771 | -27028.459891878836 | 4.03794e-15 | 0 | -27028.459891878771 | -27028.459891878771 | -27028.459891878771 | -27028.459891878789 | -27028.459891878789 | -27028.459891878789 | -27028.459891878789 | -27028.459891878785 | -27028.459891878760 | -27028.459891878836 | -27028.459891878876 | -27028.459891878876 | -27028.459891878876 | -27028.459891878876 | -27028.459891878807 | -27028.459891878862 | -27028.459891878818 | -27028.459891878818 | -27028.459891878862 | -27028.459891878763 | -27028.459891878902 | -27028.459891878902 | -27028.459891878898 | -27028.459891878836 | -27028.459891878934 | -27028.459891878803 | -27028.459891878836 | -27028.459891878934 | -27028.459891878836 | -27028.459891878934 | -27028.459891878934 | -27028.459891878760 | -27028.459891878847 | -27028.459891878847 | -27028.459891878880 | -27028.459891878945 | -27028.459891878840 | -27028.459891878803 | -27028.459891878738 | ATOM/regtest-1/Pu.inp | |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | -14723.104398983784 | -14723.10439898378 | 2.10029e-15 | 0 | -14723.104398983784 | -14723.104398983784 | -14723.104398983784 | -14723.104398983780 | -14723.104398983780 | -14723.104398983780 | -14723.104398983780 | -14723.104398983773 | -14723.104398983773 | -14723.104398983794 | -14723.104398983776 | -14723.104398983776 | -14723.104398983776 | -14723.104398983776 | -14723.104398983785 | -14723.104398983764 | -14723.104398983767 | -14723.104398983751 | -14723.104398983764 | -14723.104398983789 | -14723.104398983780 | -14723.104398983798 | -14723.104398983769 | -14723.104398983784 | -14723.104398983796 | -14723.104398983764 | -14723.104398983784 | -14723.104398983796 | -14723.104398983784 | -14723.104398983796 | -14723.104398983796 | -14723.104398983789 | -14723.104398983749 | -14723.104398983749 | -14723.104398983778 | -14723.104398983771 | -14723.104398983773 | -14723.104398983771 | -14723.104398983780 | ATOM/regtest-1/Ra.inp | |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | -2936.319637163677 | -2936.3196371636768 | 3.40714e-15 | 0 | -2936.319637163677 | -2936.319637163677 | -2936.319637163677 | -2936.319637163668 | -2936.319637163668 | -2936.319637163668 | -2936.319637163668 | -2936.319637163680 | -2936.319637163675 | -2936.319637163677 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163678 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163679 | -2936.319637163680 | -2936.319637163678 | -2936.319637163674 | -2936.319637163674 | -2936.319637163675 | -2936.319637163674 | -2936.319637163680 | -2936.319637163675 | -2936.319637163674 | -2936.319637163675 | -2936.319637163674 | -2936.319637163674 | -2936.319637163672 | -2936.319637163687 | -2936.319637163687 | -2936.319637163682 | -2936.319637163684 | -2936.319637163677 | -2936.319637163675 | -2936.319637163673 | ATOM/regtest-1/Rb.inp | |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | -15779.783125021524 | -15779.783125021488 | 2.88184e-15 | 0 | -15779.783125021524 | -15779.783125021524 | -15779.783125021524 | -15779.783125021520 | -15779.783125021520 | -15779.783125021520 | -15779.783125021520 | -15779.783125021500 | -15779.783125021468 | -15779.783125021482 | -15779.783125021468 | -15779.783125021468 | -15779.783125021468 | -15779.783125021468 | -15779.783125021442 | -15779.783125021522 | -15779.783125021488 | -15779.783125021499 | -15779.783125021488 | -15779.783125021469 | -15779.783125021480 | -15779.783125021442 | -15779.783125021502 | -15779.783125021511 | -15779.783125021497 | -15779.783125021471 | -15779.783125021511 | -15779.783125021497 | -15779.783125021511 | -15779.783125021497 | -15779.783125021497 | -15779.783125021449 | -15779.783125021449 | -15779.783125021449 | -15779.783125021515 | -15779.783125021473 | -15779.783125021451 | -15779.783125021473 | -15779.783125021451 | ATOM/regtest-1/Re.inp | |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | -4682.991529519688 | -4682.9915295196797 | 4.27267e-15 | 0 | -4682.991529519688 | -4682.991529519688 | -4682.991529519688 | -4682.991529519676 | -4682.991529519676 | -4682.991529519676 | -4682.991529519676 | -4682.991529519682 | -4682.991529519693 | -4682.991529519660 | -4682.991529519680 | -4682.991529519680 | -4682.991529519680 | -4682.991529519680 | -4682.991529519686 | -4682.991529519676 | -4682.991529519680 | -4682.991529519680 | -4682.991529519698 | -4682.991529519675 | -4682.991529519673 | -4682.991529519674 | -4682.991529519688 | -4682.991529519684 | -4682.991529519688 | -4682.991529519680 | -4682.991529519684 | -4682.991529519688 | -4682.991529519684 | -4682.991529519688 | -4682.991529519688 | -4682.991529519675 | -4682.991529519693 | -4682.991529519693 | -4682.991529519680 | -4682.991529519677 | -4682.991529519688 | -4682.991529519680 | -4682.991529519688 | ATOM/regtest-1/Rh.inp | |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | -21819.776384259414 | -21819.776384259447 | 2.83438e-15 | 0 | -21819.776384259414 | -21819.776384259414 | -21819.776384259414 | -21819.776384259450 | -21819.776384259458 | -21819.776384259458 | -21819.776384259458 | -21819.776384259458 | -21819.776384259465 | -21819.776384259443 | -21819.776384259389 | -21819.776384259389 | -21819.776384259389 | -21819.776384259389 | -21819.776384259429 | -21819.776384259461 | -21819.776384259458 | -21819.776384259483 | -21819.776384259389 | -21819.776384259432 | -21819.776384259498 | -21819.776384259385 | -21819.776384259447 | -21819.776384259447 | -21819.776384259429 | -21819.776384259440 | -21819.776384259447 | -21819.776384259480 | -21819.776384259447 | -21819.776384259480 | -21819.776384259476 | -21819.776384259399 | -21819.776384259494 | -21819.776384259494 | -21819.776384259403 | -21819.776384259447 | -21819.776384259421 | -21819.776384259425 | -21819.776384259480 | ATOM/regtest-1/Rn.inp | |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | -4438.882360361475 | -4438.8823603614846 | 5.5321e-15 | 0 | -4438.882360361475 | -4438.882360361475 | -4438.882360361475 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361460 | -4438.882360361501 | -4438.882360361486 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361496 | -4438.882360361475 | -4438.882360361475 | -4438.882360361475 | -4438.882360361476 | -4438.882360361497 | -4438.882360361494 | -4438.882360361479 | -4438.882360361491 | -4438.882360361469 | -4438.882360361491 | -4438.882360361470 | -4438.882360361469 | -4438.882360361491 | -4438.882360361469 | -4438.882360361491 | -4438.882360361491 | -4438.882360361500 | -4438.882360361478 | -4438.882360361478 | -4438.882360361476 | -4438.882360361497 | -4438.882360361486 | -4438.882360361485 | -4438.882360361487 | ATOM/regtest-1/Ru.inp | |
| ATOM/regtest-1/S.inp | 35 | 1.0e-12 | -398.093297681921 | -398.093297681921 | 4.99762e-15 | 0 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681920 | -398.093297681920 | -398.093297681920 | -398.093297681920 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681923 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681923 | -398.093297681921 | ATOM/regtest-1/S.inp | |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | -6310.230407621436 | -6310.230407621435 | 5.33282e-15 | 0 | -6310.230407621436 | -6310.230407621436 | -6310.230407621436 | -6310.230407621415 | -6310.230407621415 | -6310.230407621415 | -6310.230407621415 | -6310.230407621435 | -6310.230407621421 | -6310.230407621446 | -6310.230407621439 | -6310.230407621439 | -6310.230407621439 | -6310.230407621439 | -6310.230407621430 | -6310.230407621426 | -6310.230407621436 | -6310.230407621436 | -6310.230407621412 | -6310.230407621424 | -6310.230407621437 | -6310.230407621401 | -6310.230407621438 | -6310.230407621424 | -6310.230407621438 | -6310.230407621420 | -6310.230407621424 | -6310.230407621438 | -6310.230407621424 | -6310.230407621438 | -6310.230407621438 | -6310.230407621433 | -6310.230407621418 | -6310.230407621418 | -6310.230407621445 | -6310.230407621444 | -6310.230407621428 | -6310.230407621432 | -6310.230407621438 | ATOM/regtest-1/Sb.inp | |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | -758.665287388325 | -758.66528738832596 | 5.24479e-15 | 0 | -758.665287388325 | -758.665287388325 | -758.665287388325 | -758.665287388326 | -758.665287388326 | -758.665287388326 | -758.665287388326 | -758.665287388326 | -758.665287388326 | -758.665287388329 | -758.665287388330 | -758.665287388330 | -758.665287388330 | -758.665287388330 | -758.665287388329 | -758.665287388326 | -758.665287388326 | -758.665287388326 | -758.665287388327 | -758.665287388329 | -758.665287388324 | -758.665287388324 | -758.665287388329 | -758.665287388324 | -758.665287388329 | -758.665287388325 | -758.665287388324 | -758.665287388329 | -758.665287388324 | -758.665287388329 | -758.665287388329 | -758.665287388326 | -758.665287388329 | -758.665287388329 | -758.665287388326 | -758.665287388326 | -758.665287388329 | -758.665287388328 | -758.665287388325 | ATOM/regtest-1/Sc.inp | |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | -2401.120959563841 | -2401.120959563842 | 5.4923e-15 | 0 | -2401.120959563841 | -2401.120959563841 | -2401.120959563841 | -2401.120959563841 | -2401.120959563841 | -2401.120959563841 | -2401.120959563841 | -2401.120959563839 | -2401.120959563844 | -2401.120959563841 | -2401.120959563852 | -2401.120959563852 | -2401.120959563852 | -2401.120959563852 | -2401.120959563852 | -2401.120959563840 | -2401.120959563848 | -2401.120959563848 | -2401.120959563855 | -2401.120959563839 | -2401.120959563839 | -2401.120959563844 | -2401.120959563836 | -2401.120959563842 | -2401.120959563844 | -2401.120959563847 | -2401.120959563842 | -2401.120959563844 | -2401.120959563842 | -2401.120959563844 | -2401.120959563844 | -2401.120959563844 | -2401.120959563839 | -2401.120959563839 | -2401.120959563833 | -2401.120959563840 | -2401.120959563855 | -2401.120959563847 | -2401.120959563842 | ATOM/regtest-1/Se.inp | |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | -289.360567005378 | -289.36056700537802 | 3.53601e-15 | 0 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005377 | -289.360567005377 | -289.360567005377 | -289.360567005377 | -289.360567005379 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | ATOM/regtest-1/Si.inp | |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | -10038.122558654788 | -10038.122558654797 | 7.61074e-15 | 0 | -10038.122558654788 | -10038.122558654788 | -10038.122558654788 | -10038.122558654784 | -10038.122558654784 | -10038.122558654784 | -10038.122558654784 | -10038.122558654839 | -10038.122558654804 | -10038.122558654779 | -10038.122558654819 | -10038.122558654819 | -10038.122558654819 | -10038.122558654819 | -10038.122558654793 | -10038.122558654874 | -10038.122558654803 | -10038.122558654803 | -10038.122558654773 | -10038.122558654801 | -10038.122558654797 | -10038.122558654808 | -10038.122558654797 | -10038.122558654841 | -10038.122558654783 | -10038.122558654797 | -10038.122558654841 | -10038.122558654783 | -10038.122558654841 | -10038.122558654783 | -10038.122558654783 | -10038.122558654815 | -10038.122558654795 | -10038.122558654795 | -10038.122558654804 | -10038.122558654823 | -10038.122558654806 | -10038.122558654783 | -10038.122558654808 | ATOM/regtest-1/Sm.inp | |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | -6019.814831869649 | -6019.8148318696412 | 5.28792e-15 | 0 | -6019.814831869649 | -6019.814831869649 | -6019.814831869649 | -6019.814831869626 | -6019.814831869626 | -6019.814831869626 | -6019.814831869626 | -6019.814831869638 | -6019.814831869649 | -6019.814831869658 | -6019.814831869667 | -6019.814831869667 | -6019.814831869667 | -6019.814831869667 | -6019.814831869666 | -6019.814831869642 | -6019.814831869641 | -6019.814831869641 | -6019.814831869621 | -6019.814831869645 | -6019.814831869638 | -6019.814831869631 | -6019.814831869638 | -6019.814831869649 | -6019.814831869629 | -6019.814831869655 | -6019.814831869649 | -6019.814831869629 | -6019.814831869649 | -6019.814831869629 | -6019.814831869629 | -6019.814831869639 | -6019.814831869609 | -6019.814831869609 | -6019.814831869637 | -6019.814831869641 | -6019.814831869657 | -6019.814831869647 | -6019.814831869627 | ATOM/regtest-1/Sn.inp | |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | -3129.388218546485 | -3129.3882185464881 | 3.48756e-15 | 0 | -3129.388218546485 | -3129.388218546485 | -3129.388218546485 | -3129.388218546487 | -3129.388218546487 | -3129.388218546487 | -3129.388218546487 | -3129.388218546489 | -3129.388218546489 | -3129.388218546489 | -3129.388218546489 | -3129.388218546489 | -3129.388218546489 | -3129.388218546489 | -3129.388218546490 | -3129.388218546490 | -3129.388218546492 | -3129.388218546492 | -3129.388218546497 | -3129.388218546488 | -3129.388218546477 | -3129.388218546486 | -3129.388218546484 | -3129.388218546493 | -3129.388218546484 | -3129.388218546499 | -3129.388218546493 | -3129.388218546484 | -3129.388218546493 | -3129.388218546484 | -3129.388218546484 | -3129.388218546497 | -3129.388218546488 | -3129.388218546488 | -3129.388218546481 | -3129.388218546486 | -3129.388218546494 | -3129.388218546487 | -3129.388218546486 | ATOM/regtest-1/Sr.inp | |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | -14795.474901677364 | -14795.474901677369 | 5.5324e-15 | 0 | -14795.474901677364 | -14795.474901677364 | -14795.474901677364 | -14795.474901677364 | -14795.474901677364 | -14795.474901677364 | -14795.474901677364 | -14795.474901677369 | -14795.474901677408 | -14795.474901677360 | -14795.474901677377 | -14795.474901677377 | -14795.474901677377 | -14795.474901677377 | -14795.474901677353 | -14795.474901677437 | -14795.474901677369 | -14795.474901677369 | -14795.474901677404 | -14795.474901677328 | -14795.474901677328 | -14795.474901677406 | -14795.474901677346 | -14795.474901677357 | -14795.474901677408 | -14795.474901677288 | -14795.474901677357 | -14795.474901677408 | -14795.474901677357 | -14795.474901677408 | -14795.474901677408 | -14795.474901677411 | -14795.474901677364 | -14795.474901677364 | -14795.474901677413 | -14795.474901677437 | -14795.474901677380 | -14795.474901677380 | -14795.474901677355 | ATOM/regtest-1/Ta.inp | |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | -11229.649115708382 | -11229.649115708382 | 4.04952e-15 | 0 | -11229.649115708382 | -11229.649115708382 | -11229.649115708382 | -11229.649115708395 | -11229.649115708395 | -11229.649115708395 | -11229.649115708395 | -11229.649115708395 | -11229.649115708373 | -11229.649115708378 | -11229.649115708380 | -11229.649115708380 | -11229.649115708380 | -11229.649115708380 | -11229.649115708380 | -11229.649115708415 | -11229.649115708358 | -11229.649115708358 | -11229.649115708393 | -11229.649115708415 | -11229.649115708360 | -11229.649115708386 | -11229.649115708391 | -11229.649115708404 | -11229.649115708367 | -11229.649115708404 | -11229.649115708404 | -11229.649115708367 | -11229.649115708404 | -11229.649115708367 | -11229.649115708367 | -11229.649115708389 | -11229.649115708382 | -11229.649115708382 | -11229.649115708366 | -11229.649115708375 | -11229.649115708371 | -11229.649115708427 | -11229.649115708384 | ATOM/regtest-1/Tb.inp | |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | -4206.714144398905 | -4206.7141443988921 | 5.18882e-15 | 0 | -4206.714144398905 | -4206.714144398905 | -4206.714144398905 | -4206.714144398894 | -4206.714144398894 | -4206.714144398894 | -4206.714144398894 | -4206.714144398882 | -4206.714144398897 | -4206.714144398871 | -4206.714144398870 | -4206.714144398870 | -4206.714144398870 | -4206.714144398870 | -4206.714144398878 | -4206.714144398892 | -4206.714144398886 | -4206.714144398886 | -4206.714144398875 | -4206.714144398887 | -4206.714144398899 | -4206.714144398888 | -4206.714144398888 | -4206.714144398901 | -4206.714144398904 | -4206.714144398883 | -4206.714144398901 | -4206.714144398904 | -4206.714144398901 | -4206.714144398904 | -4206.714144398904 | -4206.714144398886 | -4206.714144398898 | -4206.714144398898 | -4206.714144398892 | -4206.714144398884 | -4206.714144398878 | -4206.714144398892 | -4206.714144398889 | ATOM/regtest-1/Tc.inp | |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | -6614.277191170443 | -6614.2771911704322 | 2.7501e-15 | 0 | -6614.277191170443 | -6614.277191170443 | -6614.277191170443 | -6614.277191170440 | -6614.277191170440 | -6614.277191170440 | -6614.277191170440 | -6614.277191170448 | -6614.277191170449 | -6614.277191170414 | -6614.277191170432 | -6614.277191170432 | -6614.277191170432 | -6614.277191170432 | -6614.277191170420 | -6614.277191170435 | -6614.277191170423 | -6614.277191170423 | -6614.277191170433 | -6614.277191170442 | -6614.277191170429 | -6614.277191170425 | -6614.277191170421 | -6614.277191170419 | -6614.277191170421 | -6614.277191170436 | -6614.277191170419 | -6614.277191170421 | -6614.277191170419 | -6614.277191170421 | -6614.277191170421 | -6614.277191170427 | -6614.277191170428 | -6614.277191170428 | -6614.277191170430 | -6614.277191170432 | -6614.277191170437 | -6614.277191170426 | -6614.277191170439 | ATOM/regtest-1/Te.inp | |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | -24362.665311390039 | -24362.665311389967 | 5.22641e-15 | 0 | -24362.665311390039 | -24362.665311390039 | -24362.665311390039 | -24362.665311389952 | -24362.665311389952 | -24362.665311389952 | -24362.665311389952 | -24362.665311389999 | -24362.665311389934 | -24362.665311389999 | -24362.665311389959 | -24362.665311389959 | -24362.665311389959 | -24362.665311389959 | -24362.665311390021 | -24362.665311390025 | -24362.665311390039 | -24362.665311390039 | -24362.665311390010 | -24362.665311389908 | -24362.665311389908 | -24362.665311390094 | -24362.665311390010 | -24362.665311390025 | -24362.665311389967 | -24362.665311389930 | -24362.665311390025 | -24362.665311389967 | -24362.665311390025 | -24362.665311389967 | -24362.665311389967 | -24362.665311389930 | -24362.665311389919 | -24362.665311389919 | -24362.665311389959 | -24362.665311389879 | -24362.665311389974 | -24362.665311389952 | -24362.665311390017 | ATOM/regtest-1/Th.inp | |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | -849.069869775765 | -849.06986977576503 | 7.09647e-15 | 0 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775769 | -849.069869775769 | -849.069869775769 | -849.069869775769 | -849.069869775766 | -849.069869775771 | -849.069869775768 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775765 | -849.069869775765 | -849.069869775763 | -849.069869775763 | -849.069869775767 | -849.069869775766 | -849.069869775766 | -849.069869775767 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775767 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775768 | -849.069869775769 | -849.069869775769 | -849.069869775769 | -849.069869775766 | -849.069869775764 | -849.069869775768 | -849.069869775770 | ATOM/regtest-1/Ti.inp | |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | -18964.980392422782 | -18964.980392422716 | 3.45287e-15 | 0 | -18964.980392422782 | -18964.980392422782 | -18964.980392422782 | -18964.980392422716 | -18964.980392422716 | -18964.980392422716 | -18964.980392422716 | -18964.980392422716 | -18964.980392422720 | -18964.980392422756 | -18964.980392422680 | -18964.980392422680 | -18964.980392422680 | -18964.980392422680 | -18964.980392422694 | -18964.980392422727 | -18964.980392422709 | -18964.980392422709 | -18964.980392422662 | -18964.980392422738 | -18964.980392422738 | -18964.980392422676 | -18964.980392422742 | -18964.980392422738 | -18964.980392422713 | -18964.980392422691 | -18964.980392422738 | -18964.980392422713 | -18964.980392422738 | -18964.980392422713 | -18964.980392422713 | -18964.980392422724 | -18964.980392422713 | -18964.980392422713 | -18964.980392422742 | -18964.980392422742 | -18964.980392422680 | -18964.980392422680 | -18964.980392422676 | ATOM/regtest-1/Tl.inp | |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | -12943.673231341332 | -12943.673231341301 | 6.3239e-15 | 0 | -12943.673231341332 | -12943.673231341332 | -12943.673231341332 | -12943.673231341296 | -12943.673231341296 | -12943.673231341296 | -12943.673231341296 | -12943.673231341256 | -12943.673231341279 | -12943.673231341330 | -12943.673231341261 | -12943.673231341261 | -12943.673231341261 | -12943.673231341261 | -12943.673231341265 | -12943.673231341312 | -12943.673231341352 | -12943.673231341352 | -12943.673231341321 | -12943.673231341310 | -12943.673231341310 | -12943.673231341219 | -12943.673231341276 | -12943.673231341301 | -12943.673231341327 | -12943.673231341290 | -12943.673231341301 | -12943.673231341327 | -12943.673231341301 | -12943.673231341327 | -12943.673231341327 | -12943.673231341312 | -12943.673231341230 | -12943.673231341230 | -12943.673231341305 | -12943.673231341247 | -12943.673231341259 | -12943.673231341274 | -12943.673231341307 | ATOM/regtest-1/Tm.inp | |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | -25598.130377186080 | -25598.130377186066 | 5.68476e-15 | 0 | -25598.130377186080 | -25598.130377186080 | -25598.130377186080 | -25598.130377186029 | -25598.130377186044 | -25598.130377186044 | -25598.130377186066 | -25598.130377186135 | -25598.130377185971 | -25598.130377185971 | -25598.130377186080 | -25598.130377186080 | -25598.130377186080 | -25598.130377186080 | -25598.130377186062 | -25598.130377186080 | -25598.130377186109 | -25598.130377186088 | -25598.130377186109 | -25598.130377186120 | -25598.130377186037 | -25598.130377186095 | -25598.130377186037 | -25598.130377186077 | -25598.130377186066 | -25598.130377186015 | -25598.130377186077 | -25598.130377186011 | -25598.130377186077 | -25598.130377186080 | -25598.130377185986 | -25598.130377186040 | -25598.130377186044 | -25598.130377186044 | -25598.130377185978 | -25598.130377186015 | -25598.130377186022 | -25598.130377185920 | -25598.130377185989 | ATOM/regtest-1/U.inp | |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | -941.660675122609 | -941.66067512260895 | 3.25971e-15 | 0 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122612 | -941.660675122610 | -941.660675122610 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122608 | -941.660675122611 | -941.660675122610 | -941.660675122610 | -941.660675122607 | -941.660675122610 | -941.660675122610 | -941.660675122608 | -941.660675122611 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122610 | -941.660675122610 | -941.660675122610 | -941.660675122608 | -941.660675122609 | -941.660675122607 | -941.660675122607 | ATOM/regtest-1/V.inp | |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | -15283.018032218348 | -15283.018032218375 | 4.52277e-15 | 0 | -15283.018032218348 | -15283.018032218348 | -15283.018032218348 | -15283.018032218375 | -15283.018032218375 | -15283.018032218375 | -15283.018032218375 | -15283.018032218411 | -15283.018032218330 | -15283.018032218373 | -15283.018032218444 | -15283.018032218444 | -15283.018032218444 | -15283.018032218444 | -15283.018032218431 | -15283.018032218335 | -15283.018032218373 | -15283.018032218373 | -15283.018032218328 | -15283.018032218393 | -15283.018032218419 | -15283.018032218370 | -15283.018032218381 | -15283.018032218411 | -15283.018032218370 | -15283.018032218375 | -15283.018032218411 | -15283.018032218370 | -15283.018032218411 | -15283.018032218370 | -15283.018032218370 | -15283.018032218413 | -15283.018032218377 | -15283.018032218377 | -15283.018032218342 | -15283.018032218331 | -15283.018032218431 | -15283.018032218357 | -15283.018032218377 | ATOM/regtest-1/W.inp | |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | -5307.534782330825 | -5307.5347823308284 | 3.42718e-15 | 0 | -5307.534782330825 | -5307.534782330825 | -5307.534782330825 | -5307.534782330831 | -5307.534782330845 | -5307.534782330840 | -5307.534782330846 | -5307.534782330830 | -5307.534782330847 | -5307.534782330828 | -5307.534782330832 | -5307.534782330832 | -5307.534782330832 | -5307.534782330832 | -5307.534782330827 | -5307.534782330833 | -5307.534782330827 | -5307.534782330826 | -5307.534782330819 | -5307.534782330826 | -5307.534782330822 | -5307.534782330819 | -5307.534782330827 | -5307.534782330827 | -5307.534782330836 | -5307.534782330835 | -5307.534782330827 | -5307.534782330833 | -5307.534782330827 | -5307.534782330836 | -5307.534782330824 | -5307.534782330828 | -5307.534782330828 | -5307.534782330828 | -5307.534782330837 | -5307.534782330818 | -5307.534782330828 | -5307.534782330832 | -5307.534782330833 | ATOM/regtest-1/Xe.inp | |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | -3333.557345854181 | -3333.5573458541912 | 7.50283e-15 | 0 | -3333.557345854181 | -3333.557345854181 | -3333.557345854181 | -3333.557345854196 | -3333.557345854196 | -3333.557345854196 | -3333.557345854196 | -3333.557345854207 | -3333.557345854205 | -3333.557345854195 | -3333.557345854192 | -3333.557345854192 | -3333.557345854192 | -3333.557345854192 | -3333.557345854188 | -3333.557345854199 | -3333.557345854190 | -3333.557345854190 | -3333.557345854193 | -3333.557345854198 | -3333.557345854181 | -3333.557345854187 | -3333.557345854191 | -3333.557345854168 | -3333.557345854196 | -3333.557345854173 | -3333.557345854168 | -3333.557345854196 | -3333.557345854168 | -3333.557345854196 | -3333.557345854196 | -3333.557345854166 | -3333.557345854181 | -3333.557345854181 | -3333.557345854185 | -3333.557345854186 | -3333.557345854184 | -3333.557345854199 | -3333.557345854184 | ATOM/regtest-1/Y.inp | |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | -13395.794054369167 | -13395.79405436918 | 2.3084e-15 | 0 | -13395.794054369167 | -13395.794054369167 | -13395.794054369167 | -13395.794054369157 | -13395.794054369157 | -13395.794054369157 | -13395.794054369157 | -13395.794054369164 | -13395.794054369204 | -13395.794054369182 | -13395.794054369180 | -13395.794054369180 | -13395.794054369180 | -13395.794054369180 | -13395.794054369211 | -13395.794054369164 | -13395.794054369188 | -13395.794054369204 | -13395.794054369195 | -13395.794054369182 | -13395.794054369202 | -13395.794054369200 | -13395.794054369184 | -13395.794054369204 | -13395.794054369164 | -13395.794054369166 | -13395.794054369204 | -13395.794054369164 | -13395.794054369204 | -13395.794054369164 | -13395.794054369164 | -13395.794054369204 | -13395.794054369191 | -13395.794054369191 | -13395.794054369155 | -13395.794054369166 | -13395.794054369162 | -13395.794054369175 | -13395.794054369166 | ATOM/regtest-1/Yb.inp | |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | -1699.535304184783 | -1699.5353041847841 | 2.94329e-15 | 0 | -1699.535304184783 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184786 | -1699.535304184786 | -1699.535304184785 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184783 | -1699.535304184782 | -1699.535304184782 | -1699.535304184784 | -1699.535304184783 | -1699.535304184783 | -1699.535304184786 | -1699.535304184782 | -1699.535304184785 | -1699.535304184782 | -1699.535304184779 | -1699.535304184785 | -1699.535304184782 | -1699.535304184785 | -1699.535304184782 | -1699.535304184782 | -1699.535304184785 | -1699.535304184784 | -1699.535304184784 | -1699.535304184782 | -1699.535304184781 | -1699.535304184784 | -1699.535304184783 | -1699.535304184784 | ATOM/regtest-1/Zn.inp | |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | -3536.662607697585 | -3536.6626076975831 | 5.65756e-15 | 0 | -3536.662607697585 | -3536.662607697585 | -3536.662607697585 | -3536.662607697580 | -3536.662607697580 | -3536.662607697580 | -3536.662607697580 | -3536.662607697579 | -3536.662607697578 | -3536.662607697596 | -3536.662607697583 | -3536.662607697583 | -3536.662607697583 | -3536.662607697583 | -3536.662607697580 | -3536.662607697596 | -3536.662607697589 | -3536.662607697589 | -3536.662607697563 | -3536.662607697583 | -3536.662607697589 | -3536.662607697585 | -3536.662607697588 | -3536.662607697578 | -3536.662607697588 | -3536.662607697569 | -3536.662607697578 | -3536.662607697588 | -3536.662607697578 | -3536.662607697588 | -3536.662607697588 | -3536.662607697589 | -3536.662607697594 | -3536.662607697594 | -3536.662607697583 | -3536.662607697582 | -3536.662607697585 | -3536.662607697588 | -3536.662607697583 | ATOM/regtest-1/Zr.inp | |
| ATOM/regtest-2/C.inp | 35 | 1.0e-12 | -37.799871796427 | -37.799871796425997 | 2.65045e-14 | 0 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796426 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | ATOM/regtest-2/C.inp | |
| ATOM/regtest-2/C_ADMM.inp | 35 | 1.0e-12 | -37.758721798835 | -37.758721798834998 | 2.63452e-14 | 0 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798834 | -37.758721798834 | ATOM/regtest-2/C_ADMM.inp | |
| ATOM/regtest-2/C_tpss.inp | 35 | 1.0e-12 | -37.801438870459 | -37.801438870459002 | 0 | 0 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | ATOM/regtest-2/C_tpss.inp | |
| ATOM/regtest-2/F_1.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_1.inp | |
| ATOM/regtest-2/F_2.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_2.inp | |
| ATOM/regtest-2/F_3.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_3.inp | |
| ATOM/regtest-2/F_4.inp | 35 | 1.0e-12 | -23.517790822114 | -23.517790822114002 | 0 | 0 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | -23.517790822114 | ATOM/regtest-2/F_4.inp | |
| ATOM/regtest-2/F_5.inp | 35 | 1.0e-12 | -23.437623684262 | -23.437623684262 | 0 | 0 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | ATOM/regtest-2/F_5.inp | |
| ATOM/regtest-2/H.inp | 35 | 1.0e-12 | -0.499999999830 | -0.49999999982999999 | 0 | 0 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | ATOM/regtest-2/H.inp | |
| ATOM/regtest-2/He_1.inp | 35 | 1.0e-12 | -1.399307796698 | -1.3993077966980001 | 0 | 0 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | ATOM/regtest-2/He_1.inp | |
| ATOM/regtest-2/He_2.inp | 35 | 1.0e-12 | -1.336212351224 | -1.3362123512240001 | 0 | 0 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | ATOM/regtest-2/He_2.inp | |
| ATOM/regtest-2/He_3.inp | 35 | 1.0e-12 | -1.416270865184 | -1.4162708651839999 | 0 | 0 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | ATOM/regtest-2/He_3.inp | |
| ATOM/regtest-2/He_4.inp | 35 | 1.0e-12 | -1.344280962964 | -1.344280962964 | 0 | 0 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | ATOM/regtest-2/He_4.inp | |
| ATOM/regtest-2/He_5.inp | 35 | 1.0e-11 | -1.408879880895 | -1.408879880907 | 0 | 0 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | ATOM/regtest-2/He_5.inp | |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | -19602.261685089714 | -19602.261685089783 | 7.42359e-15 | 0 | -19602.261685089714 | -19602.261685089714 | -19602.261685089714 | -19602.261685089725 | -19602.261685089816 | -19602.261685089670 | -19602.261685089856 | -19602.261685089783 | -19602.261685089703 | -19602.261685089929 | -19602.261685089834 | -19602.261685089834 | -19602.261685089834 | -19602.261685089834 | -19602.261685089830 | -19602.261685089699 | -19602.261685089750 | -19602.261685089750 | -19602.261685089801 | -19602.261685089852 | -19602.261685089779 | -19602.261685089823 | -19602.261685089805 | -19602.261685089783 | -19602.261685089750 | -19602.261685089710 | -19602.261685089783 | -19602.261685089750 | -19602.261685089783 | -19602.261685089750 | -19602.261685089768 | -19602.261685089874 | -19602.261685089783 | -19602.261685089845 | -19602.261685089805 | -19602.261685089845 | -19602.261685089870 | -19602.261685089823 | -19602.261685089812 | ATOM/regtest-2/Hg.inp | |
| ATOM/regtest-2/Ru.inp | 46 | 1.0e-12 | -15.9518066199 | -15.951806619899999 | 0 | 0 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | ATOM/regtest-2/Ru.inp | |
| ATOM/regtest-2/Ru_basis.inp | 35 | 1.0e-12 | -15.951806619855 | -15.951806619855001 | 0 | 0 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | ATOM/regtest-2/Ru_basis.inp | |
| ATOM/regtest-2/Ru_conf.inp | 46 | 1.0e-12 | -15.9897774741 | -15.9897774741 | 0 | 0 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | ATOM/regtest-2/Ru_conf.inp | |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | -25598.253318868672 | -25598.253318868763 | 5.25838e-15 | 0 | -25598.253318868672 | -25598.253318868672 | -25598.253318868672 | -25598.253318868796 | -25598.253318868796 | -25598.253318868796 | -25598.253318868788 | -25598.253318868781 | -25598.253318868785 | -25598.253318868792 | -25598.253318868818 | -25598.253318868818 | -25598.253318868818 | -25598.253318868818 | -25598.253318868759 | -25598.253318868807 | -25598.253318868752 | -25598.253318868763 | -25598.253318868898 | -25598.253318868679 | -25598.253318868658 | -25598.253318868781 | -25598.253318868694 | -25598.253318868741 | -25598.253318868843 | -25598.253318868814 | -25598.253318868741 | -25598.253318868708 | -25598.253318868741 | -25598.253318868843 | -25598.253318868759 | -25598.253318868763 | -25598.253318868690 | -25598.253318868690 | -25598.253318868658 | -25598.253318868781 | -25598.253318868788 | -25598.253318868679 | -25598.253318868665 | ATOM/regtest-2/U.inp | |
| ATOM/regtest-2/atom_1.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_1.inp | |
| ATOM/regtest-2/atom_2.inp | 35 | 1.0e-12 | -0.356859139125 | -0.356859139125 | 0 | 0 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | ATOM/regtest-2/atom_2.inp | |
| ATOM/regtest-2/atom_3.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_3.inp | |
| ATOM/regtest-2/atom_4.inp | 35 | 1.0e-12 | -0.146531730136 | -0.14653173013599999 | 0 | 0 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | ATOM/regtest-2/atom_4.inp | |
| ATOM/regtest-2/atom_5.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_5.inp | |
| ATOM/regtest-2/atom_c1.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c1.inp | |
| ATOM/regtest-2/atom_c2.inp | 35 | 1.0e-12 | -0.348633649362 | -0.34863364936199998 | 0 | 0 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | ATOM/regtest-2/atom_c2.inp | |
| ATOM/regtest-2/atom_c3.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c3.inp | |
| ATOM/regtest-2/atom_c4.inp | 35 | 1.0e-12 | -0.038182392054 | -0.038182392054000001 | 0 | 0 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | ATOM/regtest-2/atom_c4.inp | |
| ATOM/regtest-2/atom_c5.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c5.inp | |
| ATOM/regtest-2/slater_0.inp | 35 | 1.0e-12 | -2.847630187388 | -2.8476301873879999 | 0 | 0 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | ATOM/regtest-2/slater_0.inp | |
| ATOM/regtest-2/slater_1.inp | 35 | 1.0e-12 | -526.292493965897 | -526.29249396589705 | 1.72812e-15 | 0 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965898 | -526.292493965898 | -526.292493965898 | ATOM/regtest-2/slater_1.inp | |
| ATOM/regtest-2/slater_10.inp | 35 | 1.0e-12 | -2.841058209720 | -2.8410582097199999 | 0 | 0 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | ATOM/regtest-2/slater_10.inp | |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | -24.243036046113001 | -24.243036046113001 | 2.88695e-13 | 0 | -24.243036046117 | -24.243036046117 | -24.243036046117 | -24.243036046116 | -24.243036046116 | -24.243036046116 | -24.243036046116 | -24.243036046112 | -24.243036046112 | -24.243036046119 | -24.243036046112 | -24.243036046112 | -24.243036046112 | -24.243036046112 | -24.243036046112 | -24.243036046108 | -24.243036046115 | -24.243036046115 | -24.243036046113 | -24.243036046120 | -24.243036046120 | -24.243036046111 | -24.243036046113 | -24.243036046108 | -24.243036046109 | -24.243036046114 | -24.243036046108 | -24.243036046109 | -24.243036046108 | -24.243036046109 | -24.243036046109 | -24.243036046118 | -24.243036046116 | -24.243036046116 | -24.243036046112 | -24.243036046110 | -24.243036046113 | -24.243036046112 | -24.243036046118 | ATOM/regtest-2/slater_2.inp | |
| ATOM/regtest-2/slater_3.inp | 35 | 1.0e-12 | -2.838751324071 | -2.8387513240710001 | 0 | 0 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | ATOM/regtest-2/slater_3.inp | |
| ATOM/regtest-2/slater_4.inp | 35 | 1.0e-12 | 8.063992740899 | 8.0639927408989998 | 0 | 0 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | ATOM/regtest-2/slater_4.inp | |
| ATOM/regtest-2/slater_5.inp | 46 | 1.0e-12 | 0.2059904548 | 0.2059904548 | 0 | 0 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | 0.2059904548 | ATOM/regtest-2/slater_5.inp | |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-10 | 0.9482249258 | 0.94822492579999995 | 1.0546e-10 | 0 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249259 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249258 | 0.9482249259 | 0.9482249258 | 0.9482249258 | 0.9482249258 | 0.9482249259 | 0.9482249257 | 0.9482249258 | 0.9482249258 | 0.9482249259 | 0.9482249258 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249258 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249259 | 0.9482249258 | 0.9482249258 | 0.9482249259 | 0.9482249259 | 0.9482249259 | ATOM/regtest-2/slater_6.inp | |
| ATOM/regtest-2/slater_7.inp | 46 | 1.0e-12 | -2.8616551247 | -2.8616551246999999 | 0 | 0 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | ATOM/regtest-2/slater_7.inp | |
| ATOM/regtest-2/slater_8.inp | 46 | 1.0e-12 | -0.1875976021 | -0.18759760210000001 | 0 | 0 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | ATOM/regtest-2/slater_8.inp | |
| ATOM/regtest-2/slater_9.inp | 46 | 1.0e-12 | -525.7615443522 | -525.76154435219996 | 0 | 0 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | ATOM/regtest-2/slater_9.inp | |
| ATOM/regtest-libxc/C_tpss_libxc.inp | 35 | 1.0e-12 | -37.642908568791 | -37.642908568791 | 0 | 0 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | ATOM/regtest-libxc/C_tpss_libxc.inp | |||||||||||
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 0.0006073242 | 0.00060732419999999997 | 0 | 0 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | 0.0006073242 | ATOM/regtest-pseudo/C-HF-q4.inp | |
| ATOM/regtest-pseudo/C_basis1.inp | 35 | 1.0e-12 | -37.747721651890 | -37.747721651889997 | 2.65411e-14 | 0 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -37.747721651890 | -37.747721651890 | ATOM/regtest-pseudo/C_basis1.inp | |
| ATOM/regtest-pseudo/C_basis2.inp | 35 | 1.0e-12 | -37.728835366125 | -37.728835366124997 | 0 | 0 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | ATOM/regtest-pseudo/C_basis2.inp | |
| ATOM/regtest-pseudo/C_basis3.inp | 35 | 1.0e-12 | -13.923782735900 | -13.9237827359 | 0 | 0 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | ATOM/regtest-pseudo/C_basis3.inp | |
| ATOM/regtest-pseudo/C_grb.inp | 35 | 1.0e-12 | -5.360945665362 | -5.3609456653620002 | 0 | 0 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | ATOM/regtest-pseudo/C_grb.inp | |
| ATOM/regtest-pseudo/C_nlcc_1.inp | 35 | 1.0e-12 | -6.841350380260 | -6.8413503802599998 | 0 | 0 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | ATOM/regtest-pseudo/C_nlcc_1.inp | |
| ATOM/regtest-pseudo/C_nlcc_2.inp | 35 | 1.0e-12 | -6.886838336582 | -6.8868383365819996 | 0 | 0 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | ATOM/regtest-pseudo/C_nlcc_2.inp | |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 0.0487762073 | 0.048790550299999999 | 0.000888721 | 0 | 0.0487630368 | 0.0487630368 | 0.0487630368 | 0.0487905503 | 0.0487905503 | 0.0487905503 | 0.0487905503 | 0.0487916553 | 0.0487896729 | 0.0487911584 | 0.0487898687 | 0.0487898687 | 0.0487898687 | 0.0487898687 | 0.0487474580 | 0.0487483917 | 0.0487909058 | 0.0487909058 | 0.0487910655 | 0.0487908719 | 0.0487908719 | 0.0487916289 | 0.0487482383 | 0.0487907497 | 0.0487471891 | 0.0487911059 | 0.0487907497 | 0.0487471891 | 0.0487907497 | 0.0487471891 | 0.0487471891 | 0.0487477321 | 0.0487908487 | 0.0487908487 | 0.0487906602 | 0.0487912518 | 0.0487757061 | 0.0487910386 | 0.0487906871 | ATOM/regtest-pseudo/C_nlcc_3.inp | |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 4.0e-05 | 0.0809227670 | 0.080922855000000002 | 1.43112e-05 | 0 | 0.0809227361 | 0.0809227361 | 0.0809227361 | 0.0809228550 | 0.0809228550 | 0.0809228550 | 0.0809228550 | 0.0809234569 | 0.0809232476 | 0.0809233076 | 0.0809233236 | 0.0809233236 | 0.0809233236 | 0.0809233236 | 0.0809234318 | 0.0809221475 | 0.0809224082 | 0.0809224082 | 0.0809236217 | 0.0809220315 | 0.0809220315 | 0.0809232474 | 0.0809220588 | 0.0809227054 | 0.0809218673 | 0.0809238580 | 0.0809227054 | 0.0809218673 | 0.0809227054 | 0.0809218673 | 0.0809218673 | 0.0809237295 | 0.0809233679 | 0.0809233679 | 0.0809228872 | 0.0809217770 | 0.0809229226 | 0.0809216969 | 0.0809224578 | ATOM/regtest-pseudo/C_nlcc_4.inp | |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 1.0e-07 | 0.0350327794 | 0.035032779200000003 | 3.71081e-08 | 0 | 0.0350327794 | 0.0350327794 | 0.0350327794 | 0.0350327792 | 0.0350327792 | 0.0350327797 | 0.0350327792 | 0.0350327794 | 0.0350327792 | 0.0350327795 | 0.0350327794 | 0.0350327794 | 0.0350327797 | 0.0350327797 | 0.0350327793 | 0.0350327793 | 0.0350327785 | 0.0350327785 | 0.0350327786 | 0.0350327786 | 0.0350327790 | 0.0350327779 | 0.0350327791 | 0.0350327787 | 0.0350327790 | 0.0350327792 | 0.0350327787 | 0.0350327801 | 0.0350327787 | 0.0350327793 | 0.0350327790 | 0.0350327790 | 0.0350327793 | 0.0350327793 | 0.0350327788 | 0.0350327796 | 0.0350327792 | 0.0350327797 | 0.0350327798 | ATOM/regtest-pseudo/H-B3LYP-q1.inp | |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 0.0002771652 | 0.00027716520000000002 | 0 | 0 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | 0.0002771652 | ATOM/regtest-pseudo/O-B97-q6.inp | |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 0.0867738353 | 0.086773835199999996 | 2.65057e-08 | 0 | 0.0867738352 | 0.0867738352 | 0.0867738352 | 0.0867738352 | 0.0867738353 | 0.0867738353 | 0.0867738356 | 0.0867738353 | 0.0867738351 | 0.0867738354 | 0.0867738353 | 0.0867738353 | 0.0867738353 | 0.0867738353 | 0.0867738352 | 0.0867738375 | 0.0867738352 | 0.0867738352 | 0.0867738352 | 0.0867738352 | 0.0867738353 | 0.0867738352 | 0.0867738352 | 0.0867738354 | 0.0867738350 | 0.0867738350 | 0.0867738354 | 0.0867738352 | 0.0867738354 | 0.0867738350 | 0.0867738352 | 0.0867738352 | 0.0867738353 | 0.0867738353 | 0.0867738354 | 0.0867738352 | 0.0867738354 | 0.0867738351 | 0.0867738353 | ATOM/regtest-pseudo/O-PBE0-q6.inp | |
| ATOM/regtest-pseudo/O_KG.inp | 61 | 5.0e-04 | 0.9385713054E-01 | 0.093857130550000001 | 4.2618e-10 | 0 | 0.9385713052E-01 | 0.9385713052E-01 | 0.9385713052E-01 | 0.9385713057E-01 | 0.9385713057E-01 | 0.9385713057E-01 | 0.9385713057E-01 | 0.9385713054E-01 | 0.9385713055E-01 | 0.9385713052E-01 | 0.9385713056E-01 | 0.9385713056E-01 | 0.9385713056E-01 | 0.9385713056E-01 | 0.9385713052E-01 | 0.9385713057E-01 | 0.9385713055E-01 | 0.9385713055E-01 | 0.9385713059E-01 | 0.9385713052E-01 | 0.9385713052E-01 | 0.9385713057E-01 | 0.9385713054E-01 | 0.9385713055E-01 | 0.9385713058E-01 | 0.9385713055E-01 | 0.9385713055E-01 | 0.9385713058E-01 | 0.9385713055E-01 | 0.9385713058E-01 | 0.9385713058E-01 | 0.9385713055E-01 | 0.9385713055E-01 | 0.9385713055E-01 | 0.9385713056E-01 | 0.9385713057E-01 | 0.9385713052E-01 | 0.9385713053E-01 | 0.9385713056E-01 | ATOM/regtest-pseudo/O_KG.inp | |
| ATOM/regtest-pseudo/ecp1.inp | 35 | 1.0e-12 | -5.362932801634 | -5.3629328016339999 | 0 | 0 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | ATOM/regtest-pseudo/ecp1.inp | |
| ATOM/regtest-pseudo/ecp2.inp | 35 | 1.0e-12 | -5.362932801634 | -5.3629328016339999 | 0 | 0 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | -5.362932801634 | ATOM/regtest-pseudo/ecp2.inp | |
| ATOM/regtest-pseudo/ecp3.inp | 35 | 1.0e-12 | -14.882766372379 | -14.882766372379001 | 0 | 0 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | -14.882766372379 | ATOM/regtest-pseudo/ecp3.inp | |
| ATOM/regtest-pseudo/upf1.inp | 35 | 1.0e-12 | -5.352864657647 | -5.3528646576470003 | 0 | 0 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | ATOM/regtest-pseudo/upf1.inp | |
| ATOM/regtest-pseudo/upf2.inp | 35 | 1.0e-12 | -5.363886120380 | -5.3638861203800001 | 0 | 0 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | -5.363886120380 | ATOM/regtest-pseudo/upf2.inp | |
| DFTB/regtest-nonscc/MoS.inp | 1 | 1.0e-14 | -2.99616182900092 | -2.9961618290009202 | 3.40905e-15 | 0 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | DFTB/regtest-nonscc/MoS.inp | |
| DFTB/regtest-nonscc/MoS_atprop.inp | 1 | 1.0e-14 | -2.99616182900092 | -2.9961618290009202 | 3.40905e-15 | 0 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | DFTB/regtest-nonscc/MoS_atprop.inp | |
| DFTB/regtest-nonscc/ch2o-1.inp | 1 | 1.0e-14 | -5.82072731467941 | -5.8207273146794103 | 1.67848e-15 | 0 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467942 | -5.82072731467942 | -5.82072731467941 | -5.82072731467942 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | DFTB/regtest-nonscc/ch2o-1.inp | |
| DFTB/regtest-nonscc/ch2o-2.inp | 1 | 1.0e-14 | -5.82159061359821 | -5.8215906135982003 | 1.67823e-15 | 0 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | DFTB/regtest-nonscc/ch2o-2.inp | |
| DFTB/regtest-nonscc/ch2o-3.inp | 1 | 1.0e-14 | -5.81373413468792 | -5.8137341346879197 | 1.83327e-15 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-3.inp | |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | -5.81373413468792 | -5.8137341346879197 | 1.83327e-15 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-r.inp | |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | -5.81281420275335 | -5.8128142027533496 | 1.68076e-15 | 0 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | DFTB/regtest-nonscc/ch2o_atprop.inp | |
| DFTB/regtest-nonscc/co2_1.inp | 1 | 1.0e-14 | -8.55586246566686 | -8.5558624656668592 | 1.03809e-15 | 0 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | DFTB/regtest-nonscc/co2_1.inp | |
| DFTB/regtest-nonscc/co2_2.inp | 1 | 1.0e-14 | -8.55586246566686 | -8.5558624656668592 | 1.03809e-15 | 0 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | DFTB/regtest-nonscc/co2_2.inp | |
| DFTB/regtest-nonscc/co2_3.inp | 1 | 1.0e-14 | -8.55586246566686 | -8.5558624656668592 | 1.03809e-15 | 0 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | DFTB/regtest-nonscc/co2_3.inp | |
| DFTB/regtest-nonscc/h2-1.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | DFTB/regtest-nonscc/h2-1.inp | |
| DFTB/regtest-nonscc/h2-2.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | DFTB/regtest-nonscc/h2-2.inp | |
| DFTB/regtest-nonscc/h2-3.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | DFTB/regtest-nonscc/h2-3.inp | |
| DFTB/regtest-nonscc/h2-4.inp | 1 | 3.0e-14 | -0.71042952969308004 | -0.71042952969308004 | 1.40647e-14 | 0 | -0.71042952969309 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969309 | -0.71042952969309 | -0.71042952969309 | -0.71042952969309 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | DFTB/regtest-nonscc/h2-4.inp | |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | -131.08636939008761 | -131.08636939008775 | 1.3009e-15 | 0 | -131.08636939008787 | -131.08636939008770 | -131.08636939008787 | -131.08636939008770 | -131.08636939008787 | -131.08636939008770 | -131.08636939008781 | -131.08636939008775 | -131.08636939008775 | -131.08636939008761 | -131.08636939008761 | -131.08636939008778 | -131.08636939008761 | -131.08636939008784 | -131.08636939008787 | -131.08636939008781 | -131.08636939008764 | -131.08636939008764 | -131.08636939008761 | -131.08636939008770 | -131.08636939008770 | -131.08636939008761 | -131.08636939008764 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008773 | -131.08636939008761 | -131.08636939008773 | -131.08636939008781 | -131.08636939008781 | -131.08636939008758 | -131.08636939008781 | -131.08636939008781 | -131.08636939008764 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008778 | DFTB/regtest-nonscc/h2o-32_1.inp | |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | -131.07999691054360 | -131.07999691054357 | 4.33654e-16 | 0 | -131.07999691054354 | -131.07999691054357 | -131.07999691054354 | -131.07999691054360 | -131.07999691054363 | -131.07999691054360 | -131.07999691054357 | -131.07999691054360 | -131.07999691054363 | -131.07999691054354 | -131.07999691054351 | -131.07999691054357 | -131.07999691054351 | -131.07999691054354 | -131.07999691054360 | -131.07999691054354 | -131.07999691054354 | -131.07999691054354 | -131.07999691054360 | -131.07999691054354 | -131.07999691054363 | -131.07999691054360 | -131.07999691054357 | -131.07999691054357 | -131.07999691054360 | -131.07999691054354 | -131.07999691054354 | -131.07999691054351 | -131.07999691054354 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054357 | -131.07999691054354 | -131.07999691054357 | -131.07999691054354 | -131.07999691054357 | DFTB/regtest-nonscc/h2o-32_2.inp | |
| DFTB/regtest-nonscc/h2o-32_3.inp | 1 | 4.0e-14 | -131.07520911566399 | -131.07520911566399 | 4.3367e-16 | 0 | -131.07520911566399 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566402 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566405 | -131.07520911566399 | -131.07520911566405 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566405 | -131.07520911566405 | -131.07520911566399 | -131.07520911566399 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566405 | -131.07520911566399 | -131.07520911566405 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566394 | -131.07520911566402 | -131.07520911566397 | -131.07520911566399 | -131.07520911566402 | DFTB/regtest-nonscc/h2o-32_3.inp | |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 5.0e-14 | -131.07520911521166 | -131.07520911521175 | 8.67341e-16 | 0 | -131.07520911521172 | -131.07520911521175 | -131.07520911521172 | -131.07520911521169 | -131.07520911521175 | -131.07520911521169 | -131.07520911521172 | -131.07520911521169 | -131.07520911521172 | -131.07520911521172 | -131.07520911521175 | -131.07520911521175 | -131.07520911521175 | -131.07520911521172 | -131.07520911521175 | -131.07520911521178 | -131.07520911521178 | -131.07520911521178 | -131.07520911521178 | -131.07520911521166 | -131.07520911521175 | -131.07520911521178 | -131.07520911521181 | -131.07520911521178 | -131.07520911521181 | -131.07520911521178 | -131.07520911521166 | -131.07520911521175 | -131.07520911521166 | -131.07520911521181 | -131.07520911521181 | -131.07520911521175 | -131.07520911521178 | -131.07520911521175 | -131.07520911521169 | -131.07520911521178 | -131.07520911521163 | -131.07520911521175 | -131.07520911521178 | DFTB/regtest-nonscc/h2o-32_4.inp | |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | -131.08636939008761 | -131.08636939008775 | 1.3009e-15 | 0 | -131.08636939008787 | -131.08636939008770 | -131.08636939008787 | -131.08636939008770 | -131.08636939008781 | -131.08636939008770 | -131.08636939008781 | -131.08636939008775 | -131.08636939008775 | -131.08636939008761 | -131.08636939008761 | -131.08636939008778 | -131.08636939008761 | -131.08636939008784 | -131.08636939008787 | -131.08636939008781 | -131.08636939008764 | -131.08636939008764 | -131.08636939008761 | -131.08636939008770 | -131.08636939008770 | -131.08636939008761 | -131.08636939008764 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008773 | -131.08636939008761 | -131.08636939008773 | -131.08636939008781 | -131.08636939008781 | -131.08636939008758 | -131.08636939008781 | -131.08636939008781 | -131.08636939008764 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008778 | DFTB/regtest-nonscc/h2o-32_atprop.inp | |
| DFTB/regtest-nonscc/n2.inp | 1 | 1.0e-14 | -4.86560729572791 | -4.8656072957279104 | 2.19051e-15 | 0 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572790 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | DFTB/regtest-nonscc/n2.inp | |
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | -4.83731808711857 | -4.8373180871185699 | 2.01971e-15 | 0 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711856 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711856 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | DFTB/regtest-nonscc/s2.inp | |
| DFTB/regtest-nonscc/si_kp1.inp | 1 | 1.0e-13 | -10.063582034753917 | -10.06358203475393 | 8.82567e-16 | 0 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | DFTB/regtest-nonscc/si_kp1.inp | |
| DFTB/regtest-scc/H+.inp | 1 | 1.0e-14 | 0.23499952947293 | 0.23499952947293001 | 0 | 0 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | DFTB/regtest-scc/H+.inp | |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | -3.91584441338064 | -3.9158444133806398 | 7.71176e-15 | 0 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338064 | -3.91584441338065 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338067 | -3.91584441338067 | -3.91584441338064 | -3.91584441338064 | -3.91584441338065 | -3.91584441338064 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | DFTB/regtest-scc/c2h2_emd_mix.inp | |
| DFTB/regtest-scc/c_kp1.inp | 1 | 1.0e-14 | -13.76936383448730 | -13.769363834487301 | 7.74047e-16 | 0 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448730 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448730 | -13.76936383448729 | -13.76936383448731 | DFTB/regtest-scc/c_kp1.inp | |
| DFTB/regtest-scc/c_kp2.inp | 1 | 7.0e-14 | -13.76786043591555 | -13.76786043591555 | 6.4511e-16 | 0 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | DFTB/regtest-scc/c_kp2.inp | |
| DFTB/regtest-scc/ch2o-1.inp | 1 | 1.0e-14 | -5.76250962732554 | -5.7625096273255396 | 1.84957e-15 | 0 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732555 | DFTB/regtest-scc/ch2o-1.inp | |
| DFTB/regtest-scc/ch2o-2.inp | 1 | 1.0e-14 | -5.75087368892706 | -5.7508736889270704 | 1.85331e-15 | 0 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | DFTB/regtest-scc/ch2o-2.inp | |
| DFTB/regtest-scc/ch2o-3.inp | 1 | 1.0e-14 | -5.75463060809440 | -5.7546306080944003 | 0 | 0 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | DFTB/regtest-scc/ch2o-3.inp | |
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | -5.75087369849484 | -5.7508736984948499 | 6.94991e-15 | 0 | -5.75087369849484 | -5.75087369849485 | -5.75087369849484 | -5.75087369849489 | -5.75087369849484 | -5.75087369849489 | -5.75087369849484 | -5.75087369849486 | -5.75087369849487 | -5.75087369849485 | -5.75087369849483 | -5.75087369849482 | -5.75087369849483 | -5.75087369849485 | -5.75087369849485 | -5.75087369849485 | -5.75087369849486 | -5.75087369849486 | -5.75087369849484 | -5.75087369849483 | -5.75087369849484 | -5.75087369849484 | -5.75087369849484 | -5.75087369849485 | -5.75087369849486 | -5.75087369849487 | -5.75087369849482 | -5.75087369849482 | -5.75087369849483 | -5.75087369849486 | -5.75087369849486 | -5.75087369849485 | -5.75087369849485 | -5.75087369849486 | -5.75087369849489 | -5.75087369849486 | -5.75087369849485 | -5.75087369849486 | -5.75087369849485 | DFTB/regtest-scc/ch2o-4.inp | |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | -5.75463063389089 | -5.7546306338909696 | 1.38907e-14 | 0 | -5.75463063389100 | -5.75463063389098 | -5.75463063389100 | -5.75463063389094 | -5.75463063389099 | -5.75463063389094 | -5.75463063389099 | -5.75463063389092 | -5.75463063389101 | -5.75463063389095 | -5.75463063389104 | -5.75463063389089 | -5.75463063389104 | -5.75463063389094 | -5.75463063389098 | -5.75463063389097 | -5.75463063389096 | -5.75463063389095 | -5.75463063389096 | -5.75463063389098 | -5.75463063389099 | -5.75463063389092 | -5.75463063389098 | -5.75463063389097 | -5.75463063389095 | -5.75463063389093 | -5.75463063389101 | -5.75463063389099 | -5.75463063389097 | -5.75463063389095 | -5.75463063389095 | -5.75463063389090 | -5.75463063389093 | -5.75463063389099 | -5.75463063389101 | -5.75463063389096 | -5.75463063389102 | -5.75463063389100 | -5.75463063389100 | DFTB/regtest-scc/ch2o-5.inp | |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | -5.7581776065727297 | -5.7581776065727102 | 6.94109e-15 | 0 | -5.75817760657273 | -5.75817760657272 | -5.75817760657273 | -5.75817760657271 | -5.75817760657270 | -5.75817760657271 | -5.75817760657270 | -5.75817760657273 | -5.75817760657273 | -5.75817760657273 | -5.75817760657271 | -5.75817760657271 | -5.75817760657271 | -5.75817760657271 | -5.75817760657273 | -5.75817760657273 | -5.75817760657270 | -5.75817760657270 | -5.75817760657273 | -5.75817760657271 | -5.75817760657272 | -5.75817760657272 | -5.75817760657269 | -5.75817760657268 | -5.75817760657271 | -5.75817760657272 | -5.75817760657275 | -5.75817760657271 | -5.75817760657272 | -5.75817760657271 | -5.75817760657271 | -5.75817760657272 | -5.75817760657272 | -5.75817760657272 | -5.75817760657271 | -5.75817760657273 | -5.75817760657270 | -5.75817760657274 | -5.75817760657271 | DFTB/regtest-scc/ch2o-ot1.inp | |
| DFTB/regtest-scc/ch2o-ot2.inp | 1 | 1.0e-14 | -5.60300975790435 | -5.6030097579043501 | 3.4874e-15 | 0 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -5.60300975790437 | -5.60300975790435 | -5.60300975790434 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790434 | -5.60300975790434 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | DFTB/regtest-scc/ch2o-ot2.inp | |
| DFTB/regtest-scc/ch2o-ot3.inp | 1 | 1.0e-14 | -5.74238713882779 | -5.7423871388277901 | 3.55742e-15 | 0 | -5.74238713882779 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882778 | -5.74238713882780 | -5.74238713882778 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882777 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882778 | -5.74238713882778 | -5.74238713882777 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | DFTB/regtest-scc/ch2o-ot3.inp | |
| DFTB/regtest-scc/ch2o-ot4.inp | 1 | 1.0e-14 | -5.71482283252281 | -5.7148228325228096 | 3.41917e-15 | 0 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252279 | -5.71482283252281 | -5.71482283252279 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252279 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252282 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252282 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | DFTB/regtest-scc/ch2o-ot4.inp | |
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | -5.72519022607777 | -5.7251902260777703 | 3.41297e-15 | 0 | -5.72519022607777 | -5.72519022607777 | -5.72519022607777 | -5.72519022607778 | -5.72519022607776 | -5.72519022607778 | -5.72519022607776 | -5.72519022607777 | -5.72519022607777 | -5.72519022607779 | -5.72519022607777 | -5.72519022607776 | -5.72519022607777 | -5.72519022607778 | -5.72519022607777 | -5.72519022607776 | -5.72519022607776 | -5.72519022607776 | -5.72519022607778 | -5.72519022607777 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607777 | -5.72519022607777 | -5.72519022607778 | -5.72519022607777 | -5.72519022607777 | -5.72519022607777 | -5.72519022607777 | -5.72519022607777 | -5.72519022607776 | -5.72519022607778 | -5.72519022607777 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607777 | DFTB/regtest-scc/ch2o-ot6.inp | |
| DFTB/regtest-scc/ch2o-p.inp | 1 | 1.0e-14 | -5.75087391754637 | -5.7508739175463699 | 1.69887e-15 | 0 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | DFTB/regtest-scc/ch2o-p.inp | |
| DFTB/regtest-scc/ch2o-r.inp | 1 | 1.0e-14 | -5.75087391754637 | -5.7508739175463699 | 0 | 0 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | DFTB/regtest-scc/ch2o-r.inp | |
| DFTB/regtest-scc/ch2o.inp | 1 | 1.0e-14 | -5.75087391751536 | -5.7508739175153698 | 1.69887e-15 | 0 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | DFTB/regtest-scc/ch2o.inp | |
| DFTB/regtest-scc/co.inp | 1 | 1.0e-14 | -5.04980895105760 | -5.0498089510576003 | 2.1106e-15 | 0 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105759 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105759 | -5.04980895105760 | -5.04980895105760 | DFTB/regtest-scc/co.inp | |
| DFTB/regtest-scc/fa2_atprop.inp | 1 | 1.0e-14 | -5.75087391754637 | -5.7508739175463699 | 1.69887e-15 | 0 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754636 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | DFTB/regtest-scc/fa2_atprop.inp | |
| DFTB/regtest-scc/fa_atprop.inp | 1 | 1.0e-14 | -5.75463073188988 | -5.7546307318898799 | 1.69776e-15 | 0 | -5.75463073188987 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | DFTB/regtest-scc/fa_atprop.inp | |
| DFTB/regtest-scc/h2o-1.inp | 1 | 1.0e-09 | -130.55701145714866 | -130.55701145714869 | 1.30617e-15 | 0 | -130.55701145714872 | -130.55701145714869 | -130.55701145714877 | -130.55701145714866 | -130.55701145714872 | -130.55701145714869 | -130.55701145714875 | -130.55701145714863 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714860 | -130.55701145714866 | -130.55701145714872 | -130.55701145714869 | -130.55701145714872 | -130.55701145714863 | -130.55701145714855 | -130.55701145714866 | -130.55701145714855 | -130.55701145714852 | -130.55701145714869 | -130.55701145714869 | -130.55701145714883 | -130.55701145714875 | -130.55701145714875 | -130.55701145714869 | -130.55701145714863 | -130.55701145714866 | -130.55701145714875 | -130.55701145714875 | -130.55701145714858 | -130.55701145714877 | -130.55701145714875 | -130.55701145714860 | -130.55701145714872 | -130.55701145714875 | -130.55701145714866 | -130.55701145714872 | DFTB/regtest-scc/h2o-1.inp | |
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | -130.54671503307517 | -130.54671503307503 | 2.39484e-15 | 0 | -130.54671503307500 | -130.54671503307520 | -130.54671503307500 | -130.54671503307523 | -130.54671503307497 | -130.54671503307526 | -130.54671503307497 | -130.54671503307495 | -130.54671503307495 | -130.54671503307517 | -130.54671503307526 | -130.54671503307483 | -130.54671503307526 | -130.54671503307497 | -130.54671503307495 | -130.54671503307497 | -130.54671503307529 | -130.54671503307532 | -130.54671503307523 | -130.54671503307523 | -130.54671503307517 | -130.54671503307520 | -130.54671503307526 | -130.54671503307503 | -130.54671503307495 | -130.54671503307497 | -130.54671503307517 | -130.54671503307515 | -130.54671503307523 | -130.54671503307495 | -130.54671503307495 | -130.54671503307526 | -130.54671503307495 | -130.54671503307495 | -130.54671503307534 | -130.54671503307497 | -130.54671503307497 | -130.54671503307520 | -130.54671503307497 | DFTB/regtest-scc/h2o-2.inp | |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | -130.53135429262704 | -130.53135429262699 | 1.30643e-15 | 0 | -130.53135429262690 | -130.53135429262699 | -130.53135429262684 | -130.53135429262699 | -130.53135429262690 | -130.53135429262701 | -130.53135429262710 | -130.53135429262693 | -130.53135429262682 | -130.53135429262707 | -130.53135429262704 | -130.53135429262690 | -130.53135429262704 | -130.53135429262693 | -130.53135429262687 | -130.53135429262701 | -130.53135429262701 | -130.53135429262716 | -130.53135429262704 | -130.53135429262710 | -130.53135429262699 | -130.53135429262690 | -130.53135429262693 | -130.53135429262690 | -130.53135429262701 | -130.53135429262690 | -130.53135429262707 | -130.53135429262716 | -130.53135429262716 | -130.53135429262701 | -130.53135429262701 | -130.53135429262704 | -130.53135429262690 | -130.53135429262693 | -130.53135429262693 | -130.53135429262693 | -130.53135429262687 | -130.53135429262710 | -130.53135429262690 | DFTB/regtest-scc/h2o-3.inp | |
| DFTB/regtest-scc/h2o-4.inp | 1 | 1.0e-09 | -130.55701231386121 | -130.55701231386132 | 1.30617e-15 | 0 | -130.55701231386149 | -130.55701231386124 | -130.55701231386143 | -130.55701231386121 | -130.55701231386141 | -130.55701231386124 | -130.55701231386138 | -130.55701231386141 | -130.55701231386138 | -130.55701231386115 | -130.55701231386124 | -130.55701231386132 | -130.55701231386124 | -130.55701231386141 | -130.55701231386143 | -130.55701231386141 | -130.55701231386124 | -130.55701231386126 | -130.55701231386124 | -130.55701231386115 | -130.55701231386124 | -130.55701231386121 | -130.55701231386118 | -130.55701231386143 | -130.55701231386146 | -130.55701231386149 | -130.55701231386118 | -130.55701231386118 | -130.55701231386121 | -130.55701231386146 | -130.55701231386146 | -130.55701231386118 | -130.55701231386146 | -130.55701231386149 | -130.55701231386124 | -130.55701231386149 | -130.55701231386138 | -130.55701231386118 | -130.55701231386138 | DFTB/regtest-scc/h2o-4.inp | |
| DFTB/regtest-scc/h2o-5.inp | 1 | 1.0e-09 | -130.55701145714866 | -130.55701145714869 | 1.30617e-15 | 0 | -130.55701145714872 | -130.55701145714869 | -130.55701145714877 | -130.55701145714866 | -130.55701145714872 | -130.55701145714869 | -130.55701145714872 | -130.55701145714869 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714863 | -130.55701145714866 | -130.55701145714872 | -130.55701145714869 | -130.55701145714872 | -130.55701145714863 | -130.55701145714855 | -130.55701145714866 | -130.55701145714855 | -130.55701145714852 | -130.55701145714869 | -130.55701145714869 | -130.55701145714883 | -130.55701145714875 | -130.55701145714875 | -130.55701145714869 | -130.55701145714863 | -130.55701145714866 | -130.55701145714875 | -130.55701145714875 | -130.55701145714858 | -130.55701145714877 | -130.55701145714877 | -130.55701145714860 | -130.55701145714872 | -130.55701145714875 | -130.55701145714866 | -130.55701145714872 | DFTB/regtest-scc/h2o-5.inp | |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | -131.25337238175840 | -131.25337238175837 | 1.55909e-14 | 0 | -131.25337238175811 | -131.25337238175837 | -131.25337238175857 | -131.25337238175828 | -131.25337238175814 | -131.25337238175865 | -131.25337238175865 | -131.25337238175811 | -131.25337238175851 | -131.25337238175791 | -131.25337238175868 | -131.25337238175854 | -131.25337238175854 | -131.25337238175848 | -131.25337238175834 | -131.25337238175860 | -131.25337238175763 | -131.25337238175828 | -131.25337238175828 | -131.25337238175837 | -131.25337238175834 | -131.25337238175851 | -131.25337238175825 | -131.25337238175803 | -131.25337238175865 | -131.25337238175811 | -131.25337238175806 | -131.25337238175743 | -131.25337238176041 | -131.25337238175811 | -131.25337238175840 | -131.25337238175837 | -131.25337238175854 | -131.25337238175845 | -131.25337238175840 | -131.25337238175823 | -131.25337238175842 | -131.25337238175860 | -131.25337238175848 | DFTB/regtest-scc/h2o-6.inp | |
| DFTB/regtest-scc/h2o-7.inp | 1 | 1.0e-08 | -131.26536731088510 | -131.26536731088518 | 1.29913e-15 | 0 | -131.26536731088532 | -131.26536731088513 | -131.26536731088527 | -131.26536731088504 | -131.26536731088527 | -131.26536731088507 | -131.26536731088532 | -131.26536731088524 | -131.26536731088521 | -131.26536731088504 | -131.26536731088504 | -131.26536731088521 | -131.26536731088501 | -131.26536731088524 | -131.26536731088527 | -131.26536731088527 | -131.26536731088507 | -131.26536731088510 | -131.26536731088504 | -131.26536731088515 | -131.26536731088507 | -131.26536731088507 | -131.26536731088510 | -131.26536731088530 | -131.26536731088524 | -131.26536731088524 | -131.26536731088513 | -131.26536731088513 | -131.26536731088513 | -131.26536731088524 | -131.26536731088524 | -131.26536731088507 | -131.26536731088524 | -131.26536731088524 | -131.26536731088507 | -131.26536731088524 | -131.26536731088518 | -131.26536731088504 | -131.26536731088524 | DFTB/regtest-scc/h2o-7.inp | |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | -130.77763673429416 | -130.77763673429408 | 1.08664e-15 | 0 | -130.77763673429402 | -130.77763673429419 | -130.77763673429405 | -130.77763673429419 | -130.77763673429408 | -130.77763673429416 | -130.77763673429408 | -130.77763673429408 | -130.77763673429411 | -130.77763673429402 | -130.77763673429411 | -130.77763673429411 | -130.77763673429405 | -130.77763673429399 | -130.77763673429405 | -130.77763673429402 | -130.77763673429422 | -130.77763673429416 | -130.77763673429408 | -130.77763673429408 | -130.77763673429408 | -130.77763673429416 | -130.77763673429405 | -130.77763673429402 | -130.77763673429402 | -130.77763673429399 | -130.77763673429413 | -130.77763673429408 | -130.77763673429416 | -130.77763673429402 | -130.77763673429402 | -130.77763673429408 | -130.77763673429408 | -130.77763673429402 | -130.77763673429405 | -130.77763673429405 | -130.77763673429411 | -130.77763673429402 | -130.77763673429402 | DFTB/regtest-scc/h2o-atprop1.inp | |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 8.0e-09 | -131.68099680786898 | -131.68099680786892 | 1.7267e-15 | 0 | -131.68099680786872 | -131.68099680786904 | -131.68099680786875 | -131.68099680786895 | -131.68099680786878 | -131.68099680786898 | -131.68099680786875 | -131.68099680786895 | -131.68099680786887 | -131.68099680786895 | -131.68099680786898 | -131.68099680786889 | -131.68099680786906 | -131.68099680786872 | -131.68099680786869 | -131.68099680786878 | -131.68099680786912 | -131.68099680786904 | -131.68099680786901 | -131.68099680786904 | -131.68099680786909 | -131.68099680786904 | -131.68099680786898 | -131.68099680786872 | -131.68099680786875 | -131.68099680786875 | -131.68099680786906 | -131.68099680786898 | -131.68099680786901 | -131.68099680786875 | -131.68099680786875 | -131.68099680786898 | -131.68099680786872 | -131.68099680786875 | -131.68099680786912 | -131.68099680786875 | -131.68099680786878 | -131.68099680786892 | -131.68099680786878 | DFTB/regtest-scc/h2o-atprop2.inp | |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 8.0e-09 | -131.33465952358338 | -131.33465952358353 | 1.73125e-15 | 0 | -131.33465952358370 | -131.33465952358355 | -131.33465952358367 | -131.33465952358338 | -131.33465952358375 | -131.33465952358350 | -131.33465952358367 | -131.33465952358353 | -131.33465952358350 | -131.33465952358338 | -131.33465952358338 | -131.33465952358353 | -131.33465952358333 | -131.33465952358361 | -131.33465952358364 | -131.33465952358367 | -131.33465952358341 | -131.33465952358344 | -131.33465952358335 | -131.33465952358341 | -131.33465952358350 | -131.33465952358338 | -131.33465952358344 | -131.33465952358372 | -131.33465952358372 | -131.33465952358367 | -131.33465952358341 | -131.33465952358335 | -131.33465952358335 | -131.33465952358372 | -131.33465952358372 | -131.33465952358344 | -131.33465952358370 | -131.33465952358367 | -131.33465952358341 | -131.33465952358370 | -131.33465952358358 | -131.33465952358341 | -131.33465952358367 | DFTB/regtest-scc/h2o-atprop3.inp | |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | -130.41378146312945 | -130.41378146312965 | 1.96141e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312971 | -130.41378146312948 | -130.41378146312971 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312971 | -130.41378146312968 | -130.41378146312945 | -130.41378146312945 | -130.41378146312948 | -130.41378146312948 | -130.41378146312945 | -130.41378146312948 | -130.41378146312940 | -130.41378146312974 | -130.41378146312971 | -130.41378146312971 | -130.41378146312948 | -130.41378146312951 | -130.41378146312942 | -130.41378146312971 | -130.41378146312971 | -130.41378146312942 | -130.41378146312974 | -130.41378146312974 | -130.41378146312945 | -130.41378146312971 | -130.41378146312971 | -130.41378146312942 | -130.41378146312965 | DFTB/regtest-scc/h2o.inp | |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 3.0e-09 | -130.55609251468937 | -130.5560925146894 | 1.52388e-15 | 0 | -130.55609251468948 | -130.55609251468925 | -130.55609251468954 | -130.55609251468923 | -130.55609251468954 | -130.55609251468937 | -130.55609251468954 | -130.55609251468937 | -130.55609251468945 | -130.55609251468920 | -130.55609251468934 | -130.55609251468942 | -130.55609251468937 | -130.55609251468942 | -130.55609251468957 | -130.55609251468957 | -130.55609251468934 | -130.55609251468928 | -130.55609251468940 | -130.55609251468923 | -130.55609251468931 | -130.55609251468928 | -130.55609251468925 | -130.55609251468951 | -130.55609251468951 | -130.55609251468960 | -130.55609251468931 | -130.55609251468931 | -130.55609251468940 | -130.55609251468951 | -130.55609251468951 | -130.55609251468928 | -130.55609251468948 | -130.55609251468954 | -130.55609251468931 | -130.55609251468951 | -130.55609251468945 | -130.55609251468931 | -130.55609251468954 | DFTB/regtest-scc/h2o_atprop.inp | |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | -130.41378146312945 | -130.41378146312965 | 1.96141e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312968 | -130.41378146312948 | -130.41378146312968 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312971 | -130.41378146312968 | -130.41378146312945 | -130.41378146312945 | -130.41378146312948 | -130.41378146312948 | -130.41378146312945 | -130.41378146312948 | -130.41378146312940 | -130.41378146312974 | -130.41378146312971 | -130.41378146312971 | -130.41378146312948 | -130.41378146312951 | -130.41378146312942 | -130.41378146312971 | -130.41378146312971 | -130.41378146312942 | -130.41378146312974 | -130.41378146312974 | -130.41378146312945 | -130.41378146312971 | -130.41378146312971 | -130.41378146312942 | -130.41378146312965 | DFTB/regtest-scc/h2o_disp1.inp | |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | -130.75835628011220 | -130.75835628011239 | 1.95625e-15 | 0 | -130.75835628011242 | -130.75835628011220 | -130.75835628011242 | -130.75835628011222 | -130.75835628011242 | -130.75835628011222 | -130.75835628011239 | -130.75835628011254 | -130.75835628011248 | -130.75835628011220 | -130.75835628011220 | -130.75835628011254 | -130.75835628011220 | -130.75835628011242 | -130.75835628011245 | -130.75835628011242 | -130.75835628011220 | -130.75835628011220 | -130.75835628011222 | -130.75835628011222 | -130.75835628011220 | -130.75835628011222 | -130.75835628011214 | -130.75835628011248 | -130.75835628011245 | -130.75835628011245 | -130.75835628011222 | -130.75835628011225 | -130.75835628011217 | -130.75835628011245 | -130.75835628011245 | -130.75835628011217 | -130.75835628011248 | -130.75835628011248 | -130.75835628011220 | -130.75835628011245 | -130.75835628011245 | -130.75835628011217 | -130.75835628011239 | DFTB/regtest-scc/h2o_disp2.inp | |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | -130.76542980403056 | -130.76542980403016 | 3.47758e-15 | 0 | -130.76542980403011 | -130.76542980403048 | -130.76542980403011 | -130.76542980403056 | -130.76542980403005 | -130.76542980403048 | -130.76542980403008 | -130.76542980403016 | -130.76542980403011 | -130.76542980403056 | -130.76542980403050 | -130.76542980403011 | -130.76542980403059 | -130.76542980403002 | -130.76542980403005 | -130.76542980403005 | -130.76542980403045 | -130.76542980403059 | -130.76542980403062 | -130.76542980403059 | -130.76542980403053 | -130.76542980403050 | -130.76542980403056 | -130.76542980403011 | -130.76542980402999 | -130.76542980403002 | -130.76542980403059 | -130.76542980403050 | -130.76542980403062 | -130.76542980402999 | -130.76542980402999 | -130.76542980403056 | -130.76542980403002 | -130.76542980403002 | -130.76542980403056 | -130.76542980403005 | -130.76542980403016 | -130.76542980403048 | -130.76542980402999 | DFTB/regtest-scc/h2o_disp3.inp | |
| DFTB/regtest-scc/h2o_emd.inp | 1 | 1.0e-14 | -4.06522754234820 | -4.0652275423482003 | 2.62178e-15 | 0 | -4.06522754234819 | -4.06522754234819 | -4.06522754234819 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234819 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234819 | -4.06522754234819 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | DFTB/regtest-scc/h2o_emd.inp | |
| DFTB/regtest-scc/h2o_hb_corr.inp | 1 | 1.0e-14 | -12.22019537967386 | -12.220195379673861 | 7.26812e-16 | 0 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | DFTB/regtest-scc/h2o_hb_corr.inp | |
| DFTB/regtest-scc/h2o_hb_corr_1.inp | 1 | 1.0e-14 | -12.22019537967386 | -12.220195379673861 | 7.26812e-16 | 0 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | DFTB/regtest-scc/h2o_hb_corr_1.inp | |
| DFTB/regtest-scc/h2o_hb_corr_2.inp | 1 | 1.0e-14 | -12.22963138552781 | -12.22963138552781 | 8.71501e-16 | 0 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | DFTB/regtest-scc/h2o_hb_corr_2.inp | |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | -130.43511524831297 | -130.43511524831308 | 1.3074e-15 | 0 | -130.43511524831311 | -130.43511524831294 | -130.43511524831314 | -130.43511524831305 | -130.43511524831308 | -130.43511524831302 | -130.43511524831311 | -130.43511524831314 | -130.43511524831311 | -130.43511524831291 | -130.43511524831294 | -130.43511524831308 | -130.43511524831300 | -130.43511524831311 | -130.43511524831317 | -130.43511524831311 | -130.43511524831297 | -130.43511524831294 | -130.43511524831294 | -130.43511524831294 | -130.43511524831297 | -130.43511524831311 | -130.43511524831297 | -130.43511524831314 | -130.43511524831311 | -130.43511524831317 | -130.43511524831302 | -130.43511524831294 | -130.43511524831308 | -130.43511524831311 | -130.43511524831311 | -130.43511524831297 | -130.43511524831311 | -130.43511524831320 | -130.43511524831302 | -130.43511524831317 | -130.43511524831311 | -130.43511524831300 | -130.43511524831311 | DFTB/regtest-scc/h2o_md.inp | |
| DFTB/regtest-scc/h2o_rtp.inp | 1 | 1.0e-14 | -4.06552855730937 | -4.0655285573093698 | 2.40312e-15 | 0 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730936 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730936 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730938 | -4.06552855730936 | -4.06552855730937 | -4.06552855730938 | -4.06552855730937 | -4.06552855730938 | -4.06552855730937 | -4.06552855730936 | -4.06552855730938 | DFTB/regtest-scc/h2o_rtp.inp | |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | -5.75878702495205 | -5.7587870249520599 | 1.04876e-14 | 0 | -5.75878702495205 | -5.75878702495205 | -5.75878702495205 | -5.75878702495210 | -5.75878702495206 | -5.75878702495210 | -5.75878702495206 | -5.75878702495210 | -5.75878702495209 | -5.75878702495204 | -5.75878702495204 | -5.75878702495204 | -5.75878702495204 | -5.75878702495206 | -5.75878702495206 | -5.75878702495206 | -5.75878702495207 | -5.75878702495207 | -5.75878702495205 | -5.75878702495206 | -5.75878702495205 | -5.75878702495205 | -5.75878702495205 | -5.75878702495207 | -5.75878702495209 | -5.75878702495209 | -5.75878702495203 | -5.75878702495204 | -5.75878702495205 | -5.75878702495209 | -5.75878702495209 | -5.75878702495205 | -5.75878702495207 | -5.75878702495207 | -5.75878702495212 | -5.75878702495206 | -5.75878702495208 | -5.75878702495208 | -5.75878702495208 | DFTB/regtest-scc/test-lsd.inp | |
| FE/regtest-1/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng.inp | |
| FE/regtest-1/Solv_alch_chng_dist.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng_dist.inp | |
| FE/regtest-1/Solv_alch_chng_simpl.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng_simpl.inp | |
| FE/regtest-2/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.732003926645E+01 | -7.3200392664500002 | 0 | 0 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | FE/regtest-2/Solv_alch_chng.inp | |
| FE/regtest-3/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.729721409708E+01 | -7.2972140970800004 | 0 | 0 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | FE/regtest-3/Solv_alch_chng.inp | |
| FE/regtest-3/Solv_alch_chng_res.inp | 2 | 1.0e-14 | -0.714137181196E+01 | -7.14137181196 | 0 | 0 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | FE/regtest-3/Solv_alch_chng_res.inp | |
| Fist/regtest-1-1/Si_1000.inp | 2 | 1.0e-14 | -0.170183162315E+03 | -170.183162315 | 0 | 0 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | Fist/regtest-1-1/Si_1000.inp | |
| Fist/regtest-1-1/argon.inp | 2 | 1.0e-14 | -0.211229963864E+00 | -0.211229963864 | 0 | 0 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | Fist/regtest-1-1/argon.inp | |
| Fist/regtest-1-1/argon_muc-r.inp | 2 | 1.0e-14 | -0.419092358902E+00 | -0.41909235890199997 | 0 | 0 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | Fist/regtest-1-1/argon_muc-r.inp | |
| Fist/regtest-1-1/argon_muc.inp | 2 | 1.0e-14 | -0.417066334171E+00 | -0.41706633417099997 | 0 | 0 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | Fist/regtest-1-1/argon_muc.inp | |
| Fist/regtest-1-1/argon_npt.inp | 2 | 1.0e-14 | -0.205974024480E+00 | -0.20597402447999999 | 0 | 0 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | Fist/regtest-1-1/argon_npt.inp | |
| Fist/regtest-1-1/argon_wildcard.inp | 2 | 1.0e-14 | -0.209634929499E+00 | -0.20963492949900001 | 0 | 0 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | Fist/regtest-1-1/argon_wildcard.inp | |
| Fist/regtest-1-1/gmax.inp | 2 | 1.0e-14 | -0.108299222629E+01 | -1.08299222629 | 0 | 0 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | Fist/regtest-1-1/gmax.inp | |
| Fist/regtest-1-1/pot_bend.inp | 2 | 1.0e-14 | 0.639901811696E-02 | 0.0063990181169600001 | 0 | 0 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | Fist/regtest-1-1/pot_bend.inp | |
| Fist/regtest-1-1/pot_bond.inp | 2 | 1.0e-14 | 0.183201063777E-01 | 0.018320106377699999 | 0 | 0 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | Fist/regtest-1-1/pot_bond.inp | |
| Fist/regtest-1-1/pot_input.inp | 2 | 1.0e-14 | 0.427871243040E-01 | 0.042787124304000002 | 0 | 0 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | Fist/regtest-1-1/pot_input.inp | |
| Fist/regtest-1-1/pot_onfo.inp | 2 | 1.0e-14 | -1.35101556757e-05 | -1.35101556757e-05 | 0 | 0 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | Fist/regtest-1-1/pot_onfo.inp | |
| Fist/regtest-1-1/pot_onfo_elec.inp | 2 | 1.0e-14 | -1.35101556757e-05 | -1.35101556757e-05 | 0 | 0 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | Fist/regtest-1-1/pot_onfo_elec.inp | |
| Fist/regtest-1-1/pot_tor.inp | 2 | 1.0e-14 | 0.118778830725E-01 | 0.0118778830725 | 0 | 0 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | Fist/regtest-1-1/pot_tor.inp | |
| Fist/regtest-1-1/pot_ub.inp | 2 | 1.0e-14 | 0.0029592597340700002 | 0.0029592597340700002 | 0 | 0 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | Fist/regtest-1-1/pot_ub.inp | |
| Fist/regtest-1-1/water_1.inp | 2 | 1.0e-14 | 0.374760458659E-02 | 0.00374760458659 | 0 | 0 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | Fist/regtest-1-1/water_1.inp | |
| Fist/regtest-1-1/water_1_res_1.inp | 2 | 1.0e-14 | 0.280676726224E-02 | 0.0028067672622400001 | 0 | 0 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | Fist/regtest-1-1/water_1_res_1.inp | |
| Fist/regtest-1-1/water_1_res_2.inp | 2 | 1.0e-14 | 0.906352439916E-02 | 0.0090635243991600001 | 0 | 0 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | Fist/regtest-1-1/water_1_res_2.inp | |
| Fist/regtest-1-1/water_1_res_3.inp | 2 | 1.0e-14 | 0.801094550498E-02 | 0.0080109455049800007 | 0 | 0 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | Fist/regtest-1-1/water_1_res_3.inp | |
| Fist/regtest-1-1/water_2.inp | 2 | 1.0e-14 | 0.268336530288E-02 | 0.0026833653028800002 | 0 | 0 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | Fist/regtest-1-1/water_2.inp | |
| Fist/regtest-1-1/water_2_rescaleF.inp | 2 | 1.0e-14 | 0.938701018854E+00 | 0.93870101885400004 | 0 | 0 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | Fist/regtest-1-1/water_2_rescaleF.inp | |
| Fist/regtest-1-2/argon_msst.inp | 2 | 3.0e-11 | 0.400621469680E+03 | 400.621469676 | 1.49767e-11 | 0 | 0.400621469680E+03 | 0.400621469680E+03 | 0.400621469680E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469676E+03 | 0.400621469682E+03 | 0.400621469682E+03 | 0.400621469682E+03 | 0.400621469682E+03 | 0.400621469682E+03 | 0.400621469682E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469682E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469676E+03 | Fist/regtest-1-2/argon_msst.inp | |
| Fist/regtest-1-2/argon_msst_damped.inp | 2 | 3.0e-11 | 0.393987889378E+03 | 393.98788937400002 | 1.52289e-11 | 0 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889374E+03 | 0.393987889380E+03 | 0.393987889380E+03 | 0.393987889380E+03 | 0.393987889380E+03 | 0.393987889380E+03 | 0.393987889380E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889380E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889374E+03 | Fist/regtest-1-2/argon_msst_damped.inp | |
| Fist/regtest-1-2/butane.inp | 2 | 1.0e-14 | 0.046591311736799999 | 0.046591311736799999 | 0 | 0 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | Fist/regtest-1-2/butane.inp | |
| Fist/regtest-1-2/deca_ala.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala.inp | |
| Fist/regtest-1-2/deca_ala2.inp | 2 | 1.0e-14 | -1.03614456435 | -1.03614456435 | 0 | 0 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | Fist/regtest-1-2/deca_ala2.inp | |
| Fist/regtest-1-2/deca_ala2_xyz.inp | 2 | 1.0e-14 | -1.0113891018700001 | -1.0113891018700001 | 0 | 0 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | Fist/regtest-1-2/deca_ala2_xyz.inp | |
| Fist/regtest-1-2/deca_ala2_xyz_pdb.inp | 2 | 1.0e-14 | -1.0263837188 | -1.0263837188 | 0 | 0 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | Fist/regtest-1-2/deca_ala2_xyz_pdb.inp | |
| Fist/regtest-1-2/deca_ala3.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala3.inp | |
| Fist/regtest-1-2/deca_ala4.inp | 2 | 2.0e-12 | -1.04188113936 | -1.04188113936 | 0 | 0 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | Fist/regtest-1-2/deca_ala4.inp | |
| Fist/regtest-1-2/deca_ala5.inp | 2 | 1.0e-14 | -0.96264611636700004 | -0.96264611636700004 | 0 | 0 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | Fist/regtest-1-2/deca_ala5.inp | |
| Fist/regtest-1-2/deca_ala_intern.inp | 2 | 1.0e-14 | 0.15279914286599999 | 0.15279914286599999 | 0 | 0 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | Fist/regtest-1-2/deca_ala_intern.inp | |
| Fist/regtest-1-2/deca_ala_reftraj.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala_reftraj.inp | |
| Fist/regtest-1-2/deca_ala_reftraj2.inp | 2 | 2.0e-12 | -1.04188113933 | -1.04188113933 | 0 | 0 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | Fist/regtest-1-2/deca_ala_reftraj2.inp | |
| Fist/regtest-1-2/deca_ala_reftraj3.inp | 2 | 1.0e-14 | -1.0415155385499999 | -1.0415155385499999 | 0 | 0 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | Fist/regtest-1-2/deca_ala_reftraj3.inp | |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 0.0030019318123999999 | 0.0030019318138500002 | 5.36321e-10 | 0 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181224E-02 | 0.300193181224E-02 | 0.300193181224E-02 | Fist/regtest-1-2/ethene.inp | |
| Fist/regtest-1-2/h2.inp | 7 | 1.0e-14 | 0.0031286159 | 0.0031286158999999998 | 0 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2.inp | |
| Fist/regtest-1-2/h2_parse.inp | 7 | 1.0e-14 | 0.0031286159 | 0.0031286158999999998 | 0 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2_parse.inp | |
| Fist/regtest-1-2/h2po4.inp | 2 | 1.0e-14 | -0.793833783008E+01 | -7.93833783008 | 0 | 0 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | Fist/regtest-1-2/h2po4.inp | |
| Fist/regtest-1-2/multi_frag.inp | 2 | 1.0e-14 | -0.417322869047E+01 | -4.1732286904700002 | 0 | 0 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | Fist/regtest-1-2/multi_frag.inp | |
| Fist/regtest-1-2/multi_frag_check.inp | 2 | 1.0e-14 | -0.417322869047E+01 | -4.1732286904700002 | 0 | 0 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | Fist/regtest-1-2/multi_frag_check.inp | |
| Fist/regtest-1-2/multi_psf.inp | 2 | 1.0e-14 | -0.379512460146E+01 | -3.79512460146 | 0 | 0 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | Fist/regtest-1-2/multi_psf.inp | |
| Fist/regtest-1-2/water32_hbonds_2.inp | 2 | 1.0e-14 | -0.110790662421E+01 | -1.10790662421 | 0 | 0 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | Fist/regtest-1-2/water32_hbonds_2.inp | |
| Fist/regtest-1-2/water_3.inp | 2 | 1.0e-14 | 0.247694666375E-02 | 0.0024769466637500001 | 0 | 0 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | Fist/regtest-1-2/water_3.inp | |
| Fist/regtest-1-2/water_3_dist.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-1-2/water_3_dist.inp | |
| Fist/regtest-1-2/water_3_g3x3.inp | 2 | 1.0e-14 | -0.146091283588E-03 | -0.000146091283588 | 0 | 0 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | Fist/regtest-1-2/water_3_g3x3.inp | |
| Fist/regtest-1-2/water_hbonds_dist.inp | 2 | 3.0e-12 | 0.757996144597E-04 | 7.5799614459699997e-05 | 2.63864e-12 | 0 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144598E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144598E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | Fist/regtest-1-2/water_hbonds_dist.inp | |
| Fist/regtest-1-2/water_intern.inp | 2 | 1.0e-14 | 0.326709021725E-02 | 0.0032670902172499999 | 0 | 0 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | Fist/regtest-1-2/water_intern.inp | |
| Fist/regtest-1-3/1atom_multipole.inp | 11 | 1.0e-14 | 0.000000342644949 | 3.4264494900000001e-07 | 0 | 0 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | Fist/regtest-1-3/1atom_multipole.inp | |
| Fist/regtest-1-3/H+.inp | 11 | 3.0e-11 | 0.016349647995117 | 0.016349647995117001 | 4.8934e-13 | 0 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995113 | 0.016349647995113 | 0.016349647995117 | 0.016349647995109 | 0.016349647995117 | 0.016349647995113 | 0.016349647995113 | 0.016349647995117 | 0.016349647995113 | 0.016349647995113 | 0.016349647995109 | 0.016349647995113 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | Fist/regtest-1-3/H+.inp | |
| Fist/regtest-1-3/TNF2.inp | 7 | 1.0e-14 | -0.0277253995 | -0.027725399500000001 | 0 | 0 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | Fist/regtest-1-3/TNF2.inp | |
| Fist/regtest-1-3/TNF2_OPLS.inp | 7 | 1.0e-14 | -0.0322667243 | -0.032266724300000001 | 0 | 0 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | Fist/regtest-1-3/TNF2_OPLS.inp | |
| Fist/regtest-1-3/deca_ala_include.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-3/deca_ala_include.inp | |
| Fist/regtest-1-3/ef.inp | 11 | 1.0e-14 | 0.000237442973528 | 0.000237442973528 | 0 | 0 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | Fist/regtest-1-3/ef.inp | |
| Fist/regtest-1-3/h2o-32-g3x3-mult.inp | 2 | 1.0e-14 | -0.610881161775E+00 | -0.61088116177499996 | 0 | 0 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | Fist/regtest-1-3/h2o-32-g3x3-mult.inp | |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp | 11 | 1.0e-14 | -1.244734914782993 | -1.2447349147829929 | 7.13548e-16 | 0 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782992 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp | |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp | 11 | 2.0e-14 | -1.2447346538555231 | -1.2447346538555251 | 8.74097e-15 | 0 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -1.244734653855535 | -1.244734653855517 | -1.244734653855535 | -1.244734653855517 | -1.244734653855523 | -1.244734653855523 | -1.244734653855536 | -1.244734653855536 | -1.244734653855525 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855534 | -1.244734653855534 | -1.244734653855534 | -1.244734653855534 | -1.244734653855519 | -1.244734653855517 | -1.244734653855517 | -1.244734653855536 | -1.244734653855534 | -1.244734653855536 | -1.244734653855517 | -1.244734653855517 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855534 | -1.244734653855517 | -1.244734653855524 | -1.244734653855535 | -1.244734653855519 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp | |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp | 11 | 2.0e-13 | -1.2459294877174329 | -1.2459294877174329 | 3.45739e-14 | 0 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717447 | -1.245929487717476 | -1.245929487717447 | -1.245929487717476 | -1.245929487717447 | -1.245929487717447 | -1.245929487717433 | -1.245929487717419 | -1.245929487717405 | -1.245929487717419 | -1.245929487717419 | -1.245929487717419 | -1.245929487717476 | -1.245929487717476 | -1.245929487717476 | -1.245929487717419 | -1.245929487717419 | -1.245929487717419 | -1.245929487717405 | -1.245929487717419 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717405 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717405 | -1.245929487717433 | -1.245929487717405 | -1.245929487717447 | -1.245929487717476 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp | |
| Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp | 11 | 1.0e-14 | -0.425959838400946 | -0.42595983840094598 | 2.34576e-15 | 0 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400945 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400947 | -0.425959838400947 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp | |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp | 11 | 1.0e-14 | -1.023163612537030 | -1.02316361253703 | 1.08509e-15 | 0 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537029 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | -1.023163612537030 | Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp | |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp | 11 | 1.0e-14 | -1.023163702783028 | -1.02316370278303 | 3.90632e-15 | 0 | -1.023163702783028 | -1.023163702783034 | -1.023163702783028 | -1.023163702783032 | -1.023163702783027 | -1.023163702783032 | -1.023163702783027 | -1.023163702783028 | -1.023163702783028 | -1.023163702783034 | -1.023163702783033 | -1.023163702783029 | -1.023163702783033 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783033 | -1.023163702783033 | -1.023163702783034 | -1.023163702783032 | -1.023163702783032 | -1.023163702783032 | -1.023163702783032 | -1.023163702783028 | -1.023163702783026 | -1.023163702783026 | -1.023163702783034 | -1.023163702783032 | -1.023163702783034 | -1.023163702783026 | -1.023163702783026 | -1.023163702783034 | -1.023163702783028 | -1.023163702783028 | -1.023163702783032 | -1.023163702783026 | -1.023163702783030 | -1.023163702783034 | -1.023163702783028 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp | |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp | 11 | 2.0e-12 | -1.084720514104845 | -1.084720514104788 | 3.67031e-13 | 0 | -1.084720514104731 | -1.084720514104788 | -1.084720514104731 | -1.084720514105072 | -1.084720514105129 | -1.084720514105072 | -1.084720514105129 | -1.084720514105186 | -1.084720514105186 | -1.084720514104788 | -1.084720514104788 | -1.084720514104731 | -1.084720514104788 | -1.084720514104731 | -1.084720514104731 | -1.084720514104788 | -1.084720514104902 | -1.084720514104902 | -1.084720514104845 | -1.084720514104959 | -1.084720514104845 | -1.084720514104788 | -1.084720514104902 | -1.084720514104731 | -1.084720514104731 | -1.084720514104731 | -1.084720514104788 | -1.084720514104845 | -1.084720514104788 | -1.084720514104731 | -1.084720514104731 | -1.084720514104788 | -1.084720514104902 | -1.084720514104902 | -1.084720514104788 | -1.084720514104731 | -1.084720514104617 | -1.084720514105129 | -1.084720514105015 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp | |
| Fist/regtest-1-3/multipole_charge.dbg_f.inp | 11 | 1.0e-14 | -0.448601140084368 | -0.44860114008436802 | 0 | 0 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | Fist/regtest-1-3/multipole_charge.dbg_f.inp | |
| Fist/regtest-1-3/multipole_charge.dbg_f_real.inp | 11 | 8.0e-14 | -0.44554830102055099 | -0.44554830102055099 | 4.0492e-14 | 0 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020534 | -0.445548301020568 | -0.445548301020534 | -0.445548301020568 | -0.445548301020551 | -0.445548301020551 | -0.445548301020534 | -0.445548301020534 | -0.445548301020551 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020535 | -0.445548301020535 | -0.445548301020535 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020551 | -0.445548301020534 | -0.445548301020569 | Fist/regtest-1-3/multipole_charge.dbg_f_real.inp | |
| Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | 11 | 1.0e-14 | -0.448621623307337 | -0.44862162330733701 | 6.6818e-15 | 0 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307340 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | -15.287642442896628 | -15.287642442896628 | 1.04576e-15 | 0 | -15.287642442896628 | -15.287642442896617 | -15.287642442896628 | -15.287642442896619 | -15.287642442896630 | -15.287642442896619 | -15.287642442896630 | -15.287642442896644 | -15.287642442896644 | -15.287642442896617 | -15.287642442896617 | -15.287642442896642 | -15.287642442896617 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896628 | -15.287642442896640 | -15.287642442896615 | -15.287642442896628 | Fist/regtest-1-3/multipole_charge.inp | |
| Fist/regtest-1-3/multipole_charge2.inp | 11 | 1.0e-14 | 6.596674009793624 | 6.5966740097936238 | 5.38561e-16 | 0 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793622 | 6.596674009793624 | 6.596674009793622 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793622 | 6.596674009793622 | 6.596674009793622 | 6.596674009793622 | 6.596674009793624 | 6.596674009793622 | 6.596674009793622 | 6.596674009793624 | 6.596674009793622 | 6.596674009793624 | 6.596674009793622 | 6.596674009793622 | 6.596674009793624 | 6.596674009793624 | 6.596674009793624 | 6.596674009793622 | 6.596674009793622 | 6.596674009793626 | 6.596674009793627 | 6.596674009793626 | Fist/regtest-1-3/multipole_charge2.inp | |
| Fist/regtest-1-3/multipole_charge3.inp | 11 | 1.0e-14 | 2.733060249900690 | 2.7330602499006869 | 1.13742e-15 | 0 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900688 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900690 | 2.733060249900687 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900688 | 2.733060249900687 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | Fist/regtest-1-3/multipole_charge3.inp | |
| Fist/regtest-1-3/multipole_charge_check.inp | 11 | 1.0e-14 | -15.287641646632421 | -15.287641646632427 | 5.69358e-15 | 0 | -15.287641646632403 | -15.287641646632464 | -15.287641646632421 | -15.287641646632434 | -15.287641646632403 | -15.287641646632457 | -15.287641646632419 | -15.287641646632339 | -15.287641646632343 | -15.287641646632434 | -15.287641646632435 | -15.287641646632371 | -15.287641646632467 | -15.287641646632421 | -15.287641646632403 | -15.287641646632403 | -15.287641646632434 | -15.287641646632446 | -15.287641646632434 | -15.287641646632434 | -15.287641646632434 | -15.287641646632434 | -15.287641646632434 | -15.287641646632403 | -15.287641646632403 | -15.287641646632421 | -15.287641646632434 | -15.287641646632434 | -15.287641646632434 | -15.287641646632403 | -15.287641646632403 | -15.287641646632434 | -15.287641646632403 | -15.287641646632403 | -15.287641646632434 | -15.287641646632403 | -15.287641646632391 | -15.287641646632427 | -15.287641646632428 | Fist/regtest-1-3/multipole_charge_check.inp | |
| Fist/regtest-1-3/multipole_charge_dipole.inp | 11 | 1.0e-14 | -0.075070707584016 | -0.075070707584016003 | 0 | 0 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | Fist/regtest-1-3/multipole_charge_dipole.inp | |
| Fist/regtest-1-3/multipole_charge_quadrupole.inp | 11 | 1.0e-14 | -0.075069611498002 | -0.075069611498001995 | 0 | 0 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | Fist/regtest-1-3/multipole_charge_quadrupole.inp | |
| Fist/regtest-1-3/multipole_dipole.inp | 11 | 1.0e-14 | -0.010818588952921 | -0.010818588952921 | 0 | 0 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | Fist/regtest-1-3/multipole_dipole.inp | |
| Fist/regtest-1-3/multipole_dipole_quadrupole.inp | 11 | 1.0e-14 | -0.002019442612467 | -0.0020194426124670001 | 0 | 0 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | Fist/regtest-1-3/multipole_dipole_quadrupole.inp | |
| Fist/regtest-1-3/multipole_quadrupole.inp | 11 | 1.0e-14 | -0.001005395772078 | -0.0010053957720779999 | 0 | 0 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | Fist/regtest-1-3/multipole_quadrupole.inp | |
| Fist/regtest-1-3/multipole_zero.inp | 11 | 1.0e-14 | 0.11389003560341 | 0.11389003560341 | 8.77338e-15 | 0 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | Fist/regtest-1-3/multipole_zero.inp | |
| Fist/regtest-1-4/argon_atprop.inp | 2 | 1.0e-14 | -0.211229963864E+00 | -0.211229963864 | 0 | 0 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | Fist/regtest-1-4/argon_atprop.inp | |
| Fist/regtest-1-4/deca_ala_avg2.inp | 2 | 1.0e-14 | -1.04640393141 | -1.04640393141 | 0 | 0 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | Fist/regtest-1-4/deca_ala_avg2.inp | |
| Fist/regtest-1-4/deca_ala_noavg.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-4/deca_ala_noavg.inp | |
| Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | 42 | 1.0e-02 | 0.0000000140 | 1.4e-08 | 0 | 0 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | |
| Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 3.6300000000000001e-08 | 3.6300000000000001e-08 | 0.00275482 | 0 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000362 | 0.0000000362 | 0.0000000362 | 0.0000000362 | 0.0000000362 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000363 | Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp | |
| Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp | 42 | 4.0e-03 | 5.1399999999999997e-08 | 5.1399999999999997e-08 | 0.00194553 | 0 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000515 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000514 | Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp | |
| Fist/regtest-1-4/multipole_charge.dbg_st.inp | 42 | 1.0e-14 | 0.0000000017 | 1.6999999999999999e-09 | 0 | 0 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | Fist/regtest-1-4/multipole_charge.dbg_st.inp | |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp | 11 | 9.0e-14 | 0.045112539846754 | 0.045112539846754 | 4.42981e-14 | 0 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846755 | 0.045112539846755 | 0.045112539846755 | 0.045112539846755 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846756 | 0.045112539846755 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846755 | 0.045112539846754 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp | |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp | 11 | 9.0e-14 | 0.045112873818485999 | 0.045112873818486998 | 6.64467e-14 | 0 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818488 | 0.045112873818487 | 0.045112873818488 | 0.045112873818487 | 0.045112873818485 | 0.045112873818485 | 0.045112873818486 | 0.045112873818487 | 0.045112873818484 | 0.045112873818487 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818487 | 0.045112873818487 | 0.045112873818487 | 0.045112873818489 | 0.045112873818488 | 0.045112873818488 | 0.045112873818488 | 0.045112873818486 | 0.045112873818488 | 0.045112873818488 | 0.045112873818486 | 0.045112873818488 | 0.045112873818486 | 0.045112873818488 | 0.045112873818488 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818489 | 0.045112873818488 | 0.045112873818484 | 0.045112873818487 | 0.045112873818486 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp | |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp | 11 | 4.0e-13 | -2.0682219291060728 | -2.0682219291060728 | 2.19444e-13 | 0 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106244 | -2.068221929106244 | -2.068221929106244 | -2.068221929106244 | -2.068221929106130 | -2.068221929106130 | -2.068221929106016 | -2.068221929106073 | -2.068221929105903 | -2.068221929106073 | -2.068221929106073 | -2.068221929106073 | -2.068221929106016 | -2.068221929106244 | -2.068221929106244 | -2.068221929106073 | -2.068221929106073 | -2.068221929106187 | -2.068221929106073 | -2.068221929106073 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106073 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106073 | -2.068221929106016 | -2.068221929105619 | -2.068221929106130 | -2.068221929106187 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp | |
| Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 0.0000000326 | 3.2600000000000001e-08 | 0 | 0 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp | |
| Fist/regtest-1-4/multipole_dipole.dbg_f.inp | 11 | 1.0e-14 | -0.386352316921446 | -0.386352316921445 | 2.58624e-15 | 0 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921445 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | Fist/regtest-1-4/multipole_dipole.dbg_f.inp | |
| Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | 11 | 1.0e-14 | -0.386351982869722 | -0.386351982869722 | 7.75873e-15 | 0 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869725 | -0.386351982869725 | -0.386351982869721 | -0.386351982869721 | -0.386351982869725 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869725 | -0.386351982869721 | -0.386351982869722 | Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | |
| Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp | 11 | 6.0e-13 | -0.38754686934573401 | -0.38754686934573401 | 1.29057e-13 | 0 | -0.387546869345726 | -0.387546869345734 | -0.387546869345726 | -0.387546869345741 | -0.387546869345762 | -0.387546869345741 | -0.387546869345762 | -0.387546869345748 | -0.387546869345748 | -0.387546869345734 | -0.387546869345734 | -0.387546869345719 | -0.387546869345734 | -0.387546869345726 | -0.387546869345726 | -0.387546869345783 | -0.387546869345755 | -0.387546869345755 | -0.387546869345734 | -0.387546869345712 | -0.387546869345734 | -0.387546869345712 | -0.387546869345712 | -0.387546869345726 | -0.387546869345726 | -0.387546869345726 | -0.387546869345734 | -0.387546869345712 | -0.387546869345734 | -0.387546869345726 | -0.387546869345726 | -0.387546869345734 | -0.387546869345726 | -0.387546869345726 | -0.387546869345712 | -0.387546869345726 | -0.387546869345684 | -0.387546869345734 | -0.387546869345762 | Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp | |
| Fist/regtest-1-4/multipole_dipole.dbg_st.inp | 42 | 1.0e+00 | 0.0000000107 | 1.07e-08 | 0.00934579 | 0 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000106 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | Fist/regtest-1-4/multipole_dipole.dbg_st.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp | 11 | 1.0e-14 | -0.964925621204285 | -0.96492562120428504 | 1.03552e-15 | 0 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204284 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | 11 | 4.0e-14 | -0.964925621217121 | -0.964925621217121 | 1.86394e-14 | 0 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217138 | -0.964925621217138 | -0.964925621217121 | -0.964925621217121 | -0.964925621217139 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217121 | -0.964925621217119 | -0.964925621217119 | -0.964925621217121 | -0.964925621217120 | -0.964925621217121 | -0.964925621217119 | -0.964925621217119 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217120 | -0.964925621217119 | -0.964925621217139 | -0.964925621217121 | -0.964925621217121 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp | 11 | 1.0e-12 | -1.0264752856214729 | -1.0264752856214729 | 3.32047e-13 | 0 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621700 | -1.026475285621757 | -1.026475285621700 | -1.026475285621757 | -1.026475285621757 | -1.026475285621757 | -1.026475285621473 | -1.026475285621530 | -1.026475285621530 | -1.026475285621530 | -1.026475285621473 | -1.026475285621473 | -1.026475285621302 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621416 | -1.026475285621530 | -1.026475285621473 | -1.026475285621416 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621416 | -1.026475285621416 | -1.026475285621473 | -1.026475285621473 | -1.026475285621132 | -1.026475285621586 | -1.026475285621643 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp | 42 | 7.0e-03 | 5.7900000000000002e-08 | 5.7900000000000002e-08 | 0.00345423 | 0 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000580 | 0.0000000580 | 0.0000000580 | 0.0000000580 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000581 | 0.0000000580 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000580 | 0.0000000579 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000579 | 0.0000000579 | Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp | |
| Fist/regtest-1-4/water_atprop_ewald.inp | 2 | 1.0e-14 | 0.375664704477E-02 | 0.0037566470447699999 | 0 | 0 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | Fist/regtest-1-4/water_atprop_ewald.inp | |
| Fist/regtest-1-4/water_atprop_pme.inp | 2 | 5.0e-12 | 0.375555760821E-02 | 0.0037555576082099998 | 0 | 0 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | Fist/regtest-1-4/water_atprop_pme.inp | |
| Fist/regtest-1-4/water_atprop_spme.inp | 2 | 1.0e-14 | 0.374760458659E-02 | 0.00374760458659 | 0 | 0 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | Fist/regtest-1-4/water_atprop_spme.inp | |
| Fist/regtest-1-4/water_charge_array.inp | 2 | 5.0e-12 | -0.00039643674836100002 | -0.00039643674836100002 | 2.52251e-12 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | Fist/regtest-1-4/water_charge_array.inp | |
| Fist/regtest-1-4/water_charge_array_ewald.inp | 2 | 1.0e-11 | -0.396497432806E-03 | -0.00039649743280699998 | 2.52198e-12 | 0 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | Fist/regtest-1-4/water_charge_array_ewald.inp | |
| Fist/regtest-1-4/water_charge_array_pme.inp | 2 | 5.0e-12 | -0.00039643668510199999 | -0.00039643668510199999 | 2.52251e-12 | 0 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | Fist/regtest-1-4/water_charge_array_pme.inp | |
| Fist/regtest-1-4/water_charge_no_array.inp | 2 | 5.0e-12 | -0.00039643674836100002 | -0.00039643674836100002 | 2.52251e-12 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | Fist/regtest-1-4/water_charge_no_array.inp | |
| Fist/regtest-1-4/water_charge_no_array_ewald.inp | 2 | 5.0e-12 | -0.00039649743280699998 | -0.00039649743280699998 | 2.52198e-12 | 0 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | Fist/regtest-1-4/water_charge_no_array_ewald.inp | |
| Fist/regtest-1-4/water_charge_no_array_pme.inp | 2 | 5.0e-12 | -0.00039643668510199999 | -0.00039643668510199999 | 2.52251e-12 | 0 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | Fist/regtest-1-4/water_charge_no_array_pme.inp | |
| Fist/regtest-10/2gly_mtd_dprmsd.inp | 2 | 7.0e-12 | -0.287254064957E+00 | -0.28725406495599998 | 3.48136e-12 | 0 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | Fist/regtest-10/2gly_mtd_dprmsd.inp | |
| Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp | 2 | 2.0e-11 | -0.286918916536E+00 | -0.28691891653599999 | 3.48542e-12 | 0 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp | |
| Fist/regtest-10/2gly_mtd_rprmsd.inp | 2 | 5.0e-11 | -0.283975150003 | -0.28397515000200002 | 3.52155e-12 | 0 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | Fist/regtest-10/2gly_mtd_rprmsd.inp | |
| Fist/regtest-10/ar3_angvel_zero_000.inp | 2 | 1.0e-14 | -0.189300330270E-03 | -0.00018930033027000001 | 0 | 0 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | Fist/regtest-10/ar3_angvel_zero_000.inp | |
| Fist/regtest-10/ar3_angvel_zero_001.inp | 2 | 1.0e-14 | -0.281894421237E-03 | -0.00028189442123700002 | 0 | 0 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | Fist/regtest-10/ar3_angvel_zero_001.inp | |
| Fist/regtest-10/ar3_angvel_zero_002.inp | 2 | 1.0e-14 | -0.187969911467E-03 | -0.00018796991146700001 | 0 | 0 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | Fist/regtest-10/ar3_angvel_zero_002.inp | |
| Fist/regtest-10/c60_meta_lagr.inp | 2 | 1.0e-14 | -0.146982914564E+02 | -14.6982914564 | 0 | 0 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | Fist/regtest-10/c60_meta_lagr.inp | |
| Fist/regtest-10/c60_pl_pl_angl1_restr.inp | 2 | 1.0e-14 | -0.148068455776E+02 | -14.806845577600001 | 0 | 0 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | Fist/regtest-10/c60_pl_pl_angl1_restr.inp | |
| Fist/regtest-10/c60_pl_pl_angl2_restr.inp | 2 | 1.0e-14 | -0.147676373113E+02 | -14.7676373113 | 0 | 0 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | Fist/regtest-10/c60_pl_pl_angl2_restr.inp | |
| Fist/regtest-10/nh3-meta-0.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-10/nh3-meta-0.inp | |
| Fist/regtest-10/nh3-meta-1.inp | 2 | 1.0e-14 | 0.239548069118E-01 | 0.023954806911799999 | 0 | 0 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | Fist/regtest-10/nh3-meta-1.inp | |
| Fist/regtest-10/nh3-meta-2.inp | 2 | 2.0e-10 | 0.0064611945330999999 | 0.006461194533 | 6.65511e-11 | 0 | 0.646119453310E-02 | 0.646119453297E-02 | 0.646119453310E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453321E-02 | 0.646119453282E-02 | 0.646119453310E-02 | 0.646119453282E-02 | 0.646119453310E-02 | 0.646119453286E-02 | 0.646119453291E-02 | 0.646119453328E-02 | 0.646119453328E-02 | 0.646119453304E-02 | 0.646119453278E-02 | 0.646119453280E-02 | 0.646119453337E-02 | 0.646119453337E-02 | 0.646119453310E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453297E-02 | 0.646119453280E-02 | 0.646119453300E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453300E-02 | 0.646119453310E-02 | 0.646119453288E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453296E-02 | 0.646119453289E-02 | 0.646119453289E-02 | Fist/regtest-10/nh3-meta-2.inp | |
| Fist/regtest-10/nh3-meta-3.inp | 2 | 8.0e-12 | 0.256487807803E-02 | 0.0025648780780399998 | 3.89875e-12 | 0 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807803E-02 | Fist/regtest-10/nh3-meta-3.inp | |
| Fist/regtest-10/nh3-meta-4.inp | 2 | 1.0e-11 | 0.015294452581499999 | 0.015294452581499999 | 6.53831e-12 | 0 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | Fist/regtest-10/nh3-meta-4.inp | |
| Fist/regtest-10/water_2_angvel_zero_000.inp | 2 | 1.0e-14 | 0.419276310080E-02 | 0.0041927631007999998 | 0 | 0 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | Fist/regtest-10/water_2_angvel_zero_000.inp | |
| Fist/regtest-10/water_2_angvel_zero_001.inp | 2 | 1.0e-14 | 0.434526284501E-02 | 0.0043452628450100002 | 0 | 0 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | Fist/regtest-10/water_2_angvel_zero_001.inp | |
| Fist/regtest-10/water_2_angvel_zero_002.inp | 2 | 1.0e-14 | 0.654998307196E-03 | 0.00065499830719600003 | 0 | 0 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | Fist/regtest-10/water_2_angvel_zero_002.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp | 2 | 1.0e-14 | -0.609208076083E+00 | -0.60920807608299998 | 0 | 0 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp | 2 | 1.0e-14 | -0.532133592588E+00 | -0.53213359258799997 | 0 | 0 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp | 2 | 1.0e-14 | -0.500113893497E+00 | -0.50011389349699997 | 0 | 0 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp | 2 | 1.0e-14 | -0.509272888286E+00 | -0.50927288828600004 | 0 | 0 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp | 2 | 1.0e-14 | -0.458244617541E+00 | -0.45824461754099999 | 0 | 0 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp | 2 | 1.0e-14 | -0.505086327342E+00 | -0.50508632734199999 | 0 | 0 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp | 2 | 1.0e-14 | -0.448996689945E+00 | -0.44899668994500003 | 0 | 0 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp | |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp | 2 | 1.0e-14 | -0.505086327342E+00 | -0.50508632734199999 | 0 | 0 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp | |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp | 2 | 1.0e-14 | -0.492823650978E+00 | -0.49282365097800002 | 0 | 0 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp | |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp | 2 | 1.0e-14 | -0.495791635301E+00 | -0.49579163530100001 | 0 | 0 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp | |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp | 2 | 1.0e-14 | -0.494111874054E+00 | -0.49411187405399998 | 0 | 0 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp | |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp | 2 | 1.0e-14 | -0.484511068410E+00 | -0.48451106841000002 | 0 | 0 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp | |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp | 2 | 1.0e-14 | -0.470407397710E+00 | -0.47040739771000001 | 0 | 0 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp | |
| Fist/regtest-12/H2O-constr_1_ext.inp | 2 | 1.0e-11 | -0.215250233163E-04 | -2.15250233163e-05 | 4.64579e-12 | 0 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | Fist/regtest-12/H2O-constr_1_ext.inp | |
| Fist/regtest-12/H2O-fixd-rest-2.inp | 2 | 1.0e-14 | 0.113616767819E-02 | 0.00113616767819 | 0 | 0 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | Fist/regtest-12/H2O-fixd-rest-2.inp | |
| Fist/regtest-12/H2O-fixd-rest.inp | 2 | 1.0e-14 | 0.270339895452E-02 | 0.00270339895452 | 0 | 0 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | Fist/regtest-12/H2O-fixd-rest.inp | |
| Fist/regtest-12/H2O-restraint_1.inp | 2 | 1.0e-14 | 0.302410439733E-02 | 0.0030241043973300002 | 0 | 0 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | Fist/regtest-12/H2O-restraint_1.inp | |
| Fist/regtest-12/H2O-restraint_1_ext.inp | 2 | 1.0e-14 | 0.302410439733E-02 | 0.0030241043973300002 | 0 | 0 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | Fist/regtest-12/H2O-restraint_1_ext.inp | |
| Fist/regtest-12/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.549027732099E-02 | 0.0054902773209900002 | 0 | 0 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | Fist/regtest-12/H2O-restraint_2.inp | |
| Fist/regtest-12/H2OFe-5_75-3.inp | 2 | 1.0e-14 | -0.468442186412E+01 | -4.6844218641199999 | 0 | 0 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | Fist/regtest-12/H2OFe-5_75-3.inp | |
| Fist/regtest-12/H2OFe-5_75-4.inp | 2 | 1.0e-14 | -0.463709905128E+01 | -4.6370990512799999 | 0 | 0 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | Fist/regtest-12/H2OFe-5_75-4.inp | |
| Fist/regtest-12/H2OFe-5_75-5.inp | 2 | 1.0e-14 | -0.463709905128E+01 | -4.6370990512799999 | 0 | 0 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | Fist/regtest-12/H2OFe-5_75-5.inp | |
| Fist/regtest-12/H2OFe-5_75-6.inp | 2 | 1.0e-14 | -0.484120270229E+01 | -4.8412027022900004 | 0 | 0 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | Fist/regtest-12/H2OFe-5_75-6.inp | |
| Fist/regtest-12/H2OFe-5_75-7.inp | 2 | 1.0e-14 | -0.506501402353E+01 | -5.0650140235299999 | 0 | 0 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | Fist/regtest-12/H2OFe-5_75-7.inp | |
| Fist/regtest-12/Si_tersoff.inp | 7 | 1.0e-14 | -4.9278652447 | -4.9278652447000004 | 0 | 0 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | Fist/regtest-12/Si_tersoff.inp | |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | -0.1961397953 | -0.19613980080000001 | 3.32926e-07 | 0 | -0.1961398050 | -0.1961397956 | -0.1961398017 | -0.1961397687 | -0.1961398184 | -0.1961398064 | -0.1961397988 | -0.1961398220 | -0.1961398022 | -0.1961397355 | -0.1961398003 | -0.1961397772 | -0.1961398285 | -0.1961397855 | -0.1961397958 | -0.1961397662 | -0.1961397775 | -0.1961398341 | -0.1961398017 | -0.1961398151 | -0.1961398018 | -0.1961397680 | -0.1961397987 | -0.1961397662 | -0.1961398027 | -0.1961398185 | -0.1961398089 | -0.1961397709 | -0.1961397934 | -0.1961398027 | -0.1961398027 | -0.1961398002 | -0.1961398008 | -0.1961398008 | -0.1961398360 | -0.1961397959 | -0.1961397926 | -0.1961398085 | -0.1961398110 | Fist/regtest-12/argon_opt_cell.inp | |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | -0.19517552769999999 | -0.19517266019999999 | 1.49985e-05 | 0 | -0.1951725521 | -0.1951727325 | -0.1951724997 | -0.1951755694 | -0.1951755603 | -0.1951730503 | -0.1951723997 | -0.1951726602 | -0.1951724630 | -0.1951755875 | -0.1951723153 | -0.1951755605 | -0.1951755772 | -0.1951724360 | -0.1951724037 | -0.1951755723 | -0.1951755562 | -0.1951755585 | -0.1951724566 | -0.1951726667 | -0.1951724676 | -0.1951755562 | -0.1951724404 | -0.1951755727 | -0.1951724767 | -0.1951725041 | -0.1951725106 | -0.1951755683 | -0.1951728572 | -0.1951724767 | -0.1951724767 | -0.1951724548 | -0.1951724394 | -0.1951724394 | -0.1951728192 | -0.1951755455 | -0.1951723595 | -0.1951755585 | -0.1951755526 | Fist/regtest-12/argon_opt_cell_ks.inp | |
| Fist/regtest-12/argon_opt_cell_md.inp | 7 | 1.0e-14 | 0.1617110873 | 0.1617110873 | 0 | 0 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | Fist/regtest-12/argon_opt_cell_md.inp | |
| Fist/regtest-12/bonded-1.inp | 2 | 1.0e-14 | 0.163326996014E-02 | 0.00163326996014 | 0 | 0 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | Fist/regtest-12/bonded-1.inp | |
| Fist/regtest-12/bonded-2.inp | 2 | 1.0e-14 | -0.321706670827E+00 | -0.321706670827 | 0 | 0 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | Fist/regtest-12/bonded-2.inp | |
| Fist/regtest-12/bonded-3.inp | 2 | 1.0e-14 | 0.168535489010E-02 | 0.0016853548901 | 0 | 0 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | Fist/regtest-12/bonded-3.inp | |
| Fist/regtest-12/ch4legendre.inp | 11 | 1.0e-14 | 0.000337730329915 | 0.000337730329915 | 0 | 0 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | Fist/regtest-12/ch4legendre.inp | |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0044422066059699996 | 0.0044422066042200002 | 3.98451e-10 | 0 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660599E-02 | 0.444220660599E-02 | 0.444220660599E-02 | Fist/regtest-12/ethene_colv3.inp | |
| Fist/regtest-12/interface.inp | 2 | 1.0e-14 | -0.582242994901E+00 | -0.58224299490099996 | 0 | 0 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | Fist/regtest-12/interface.inp | |
| Fist/regtest-12/mfi.inp | 2 | 1.0e-14 | 0.433855168086E+00 | 0.433855168086 | 0 | 0 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | Fist/regtest-12/mfi.inp | |
| Fist/regtest-12/mfi_geo.inp | 7 | 1.0e-14 | 0.1229559807 | 0.12295598069999999 | 0 | 0 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | Fist/regtest-12/mfi_geo.inp | |
| Fist/regtest-12/mfi_geo2.inp | 7 | 1.0e-14 | 0.0119785072 | 0.0119785072 | 0 | 0 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | Fist/regtest-12/mfi_geo2.inp | |
| Fist/regtest-12/mfi_geo3.inp | 7 | 1.0e-14 | 0.0000039863 | 3.9863000000000003e-06 | 0 | 0 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | Fist/regtest-12/mfi_geo3.inp | |
| Fist/regtest-12/nh3_4x6_ext.inp | 2 | 1.0e-14 | -0.448911308961E+00 | -0.44891130896100001 | 0 | 0 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | Fist/regtest-12/nh3_4x6_ext.inp | |
| Fist/regtest-12/nh3_4x6_fixd.inp | 2 | 1.0e-14 | -0.614486476805E+00 | -0.61448647680500001 | 0 | 0 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | Fist/regtest-12/nh3_4x6_fixd.inp | |
| Fist/regtest-12/nh3_fixd_x.inp | 2 | 1.0e-14 | -0.551955955308E+00 | -0.55195595530800001 | 0 | 0 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | Fist/regtest-12/nh3_fixd_x.inp | |
| Fist/regtest-12/nh3_fixd_xy.inp | 2 | 1.0e-14 | -0.558215902527E+00 | -0.55821590252700004 | 0 | 0 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | Fist/regtest-12/nh3_fixd_xy.inp | |
| Fist/regtest-12/nh3_fixd_y.inp | 2 | 1.0e-14 | -0.546765909699E+00 | -0.54676590969899996 | 0 | 0 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | Fist/regtest-12/nh3_fixd_y.inp | |
| Fist/regtest-12/nh3_fixd_z.inp | 2 | 1.0e-14 | -0.558873806830E+00 | -0.55887380682999999 | 0 | 0 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | Fist/regtest-12/nh3_fixd_z.inp | |
| Fist/regtest-12/nh3_r4x6_ext.inp | 2 | 1.0e-14 | -0.448319509376E+00 | -0.44831950937600001 | 0 | 0 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | Fist/regtest-12/nh3_r4x6_ext.inp | |
| Fist/regtest-12/nptf_ortho.inp | 2 | 4.0e-09 | -1.68009364663 | -1.6800936482 | 3.05935e-09 | 0 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009365195E+01 | -0.168009365334E+01 | -0.168009365334E+01 | -0.168009365334E+01 | -0.168009365334E+01 | -0.168009365334E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364640E+01 | -0.168009364646E+01 | -0.168009364646E+01 | -0.168009364663E+01 | -0.168009364663E+01 | -0.168009364820E+01 | -0.168009364664E+01 | -0.168009364664E+01 | -0.168009364820E+01 | -0.168009364664E+01 | -0.168009364820E+01 | -0.168009364664E+01 | -0.168009364664E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364598E+01 | -0.168009364664E+01 | -0.168009364973E+01 | -0.168009365195E+01 | -0.168009365195E+01 | Fist/regtest-12/nptf_ortho.inp | |
| Fist/regtest-12/nptf_ortho_screen.inp | 2 | 8.0e-09 | -1.68087079556 | -1.6808707977799999 | 2.87351e-09 | 0 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087080078E+01 | -0.168087080261E+01 | -0.168087080261E+01 | -0.168087080261E+01 | -0.168087080261E+01 | -0.168087080261E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079518E+01 | -0.168087079556E+01 | -0.168087079556E+01 | -0.168087079555E+01 | -0.168087079555E+01 | -0.168087079778E+01 | -0.168087079555E+01 | -0.168087079555E+01 | -0.168087079778E+01 | -0.168087079555E+01 | -0.168087079778E+01 | -0.168087079555E+01 | -0.168087079555E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079487E+01 | -0.168087079555E+01 | -0.168087079968E+01 | -0.168087080078E+01 | -0.168087080078E+01 | Fist/regtest-12/nptf_ortho_screen.inp | |
| Fist/regtest-12/test_pair.inp | 11 | 1.0e-14 | -0.138093943980071 | -0.13809394398007099 | 0 | 0 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | Fist/regtest-12/test_pair.inp | |
| Fist/regtest-12/test_ub1.inp | 11 | 1.0e-14 | 3.217393655177664 | 3.2173936551776641 | 0 | 0 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | Fist/regtest-12/test_ub1.inp | |
| Fist/regtest-12/test_ub2.inp | 11 | 1.0e-14 | 2.580760859555949 | 2.5807608595559488 | 0 | 0 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | Fist/regtest-12/test_ub2.inp | |
| Fist/regtest-12/water32_hbonds_3.inp | 2 | 1.0e-14 | -0.153983716098E-01 | -0.0153983716098 | 0 | 0 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | Fist/regtest-12/water32_hbonds_3.inp | |
| Fist/regtest-12/water32_hbonds_4.inp | 2 | 1.0e-14 | -0.306067373566E-01 | -0.030606737356600001 | 0 | 0 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | Fist/regtest-12/water32_hbonds_4.inp | |
| Fist/regtest-12/water_3_dist_2.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-12/water_3_dist_2.inp | |
| Fist/regtest-12/water_3_dist_2_restr.inp | 2 | 3.0e-12 | 0.705966204146E-03 | 0.00070596620414599995 | 0 | 0 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | Fist/regtest-12/water_3_dist_2_restr.inp | |
| Fist/regtest-12/water_3_dist_3.inp | 2 | 1.0e-14 | 0.125671951245E-02 | 0.0012567195124500001 | 0 | 0 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | Fist/regtest-12/water_3_dist_3.inp | |
| Fist/regtest-12/water_3_dist_inter.inp | 2 | 6.0e-12 | 0.313590831335E-02 | 0.0031359083133500002 | 0 | 0 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | Fist/regtest-12/water_3_dist_inter.inp | |
| Fist/regtest-12/water_3_dist_inter2.inp | 2 | 1.0e-11 | -0.00015041643107799999 | -0.00015041643107799999 | 6.64812e-12 | 0 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | Fist/regtest-12/water_3_dist_inter2.inp | |
| Fist/regtest-12/water_3_dist_mix.inp | 2 | 1.0e-14 | 0.237036295788E-02 | 0.0023703629578800001 | 0 | 0 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | Fist/regtest-12/water_3_dist_mix.inp | |
| Fist/regtest-12/water_3_dist_startC.inp | 2 | 7.0e-12 | -0.145189973904E-03 | -0.000145189973904 | 6.88762e-12 | 0 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | Fist/regtest-12/water_3_dist_startC.inp | |
| Fist/regtest-12/water_3_g3x3_ext.inp | 2 | 1.0e-14 | 0.385661810330E-02 | 0.0038566181033000001 | 0 | 0 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | Fist/regtest-12/water_3_g3x3_ext.inp | |
| Fist/regtest-12/water_3_g3x3_fxd.inp | 2 | 1.0e-14 | -0.151680542408E-03 | -0.00015168054240800001 | 0 | 0 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | Fist/regtest-12/water_3_g3x3_fxd.inp | |
| Fist/regtest-12/water_3_rg3x3_ext.inp | 2 | 1.0e-14 | 0.113447756830E-02 | 0.0011344775683 | 0 | 0 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | Fist/regtest-12/water_3_rg3x3_ext.inp | |
| Fist/regtest-12/water_massive.inp | 2 | 2.0e-09 | -6.4367113013499999 | -6.4367113013499999 | 1.32521e-09 | 0 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671130873E+01 | -0.643671130988E+01 | -0.643671130988E+01 | -0.643671130988E+01 | -0.643671130988E+01 | -0.643671130988E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130071E+01 | -0.643671129960E+01 | -0.643671129960E+01 | -0.643671129980E+01 | -0.643671129980E+01 | -0.643671130135E+01 | -0.643671129979E+01 | -0.643671129979E+01 | -0.643671130135E+01 | -0.643671129979E+01 | -0.643671130135E+01 | -0.643671129979E+01 | -0.643671129979E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671129828E+01 | -0.643671129979E+01 | -0.643671130898E+01 | -0.643671130873E+01 | -0.643671130873E+01 | Fist/regtest-12/water_massive.inp | |
| Fist/regtest-13/H2O2_auto_excl.inp | 11 | 1.0e-14 | 1.344430914415782 | 1.344430914415782 | 0 | 0 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | Fist/regtest-13/H2O2_auto_excl.inp | |
| Fist/regtest-13/H2O2_topo_excl.inp | 11 | 1.0e-14 | 1.351188670996930 | 1.3511886709969301 | 0 | 0 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | Fist/regtest-13/H2O2_topo_excl.inp | |
| Fist/regtest-13/Pt_1H2O_eam_tersoff.inp | 11 | 1.0e-14 | -0.323317211983553 | -0.32331721198355301 | 0 | 0 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | Fist/regtest-13/Pt_1H2O_eam_tersoff.inp | |
| Fist/regtest-13/SF6_auto_excl.inp | 11 | 1.0e-14 | 0.036554090374405 | 0.036554090374404997 | 0 | 0 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | Fist/regtest-13/SF6_auto_excl.inp | |
| Fist/regtest-13/SF6_topo_excl.inp | 11 | 1.0e-14 | 0.050504879801888 | 0.050504879801888003 | 0 | 0 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | Fist/regtest-13/SF6_topo_excl.inp | |
| Fist/regtest-13/check_ex_14.inp | 11 | 1.0e-14 | 0.005020140884419 | 0.005020140884419 | 0 | 0 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | Fist/regtest-13/check_ex_14.inp | |
| Fist/regtest-13/pc-222.inp | 2 | 1.0e-14 | -0.105177118522E+02 | -10.5177118522 | 0 | 0 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | Fist/regtest-13/pc-222.inp | |
| Fist/regtest-13/si_muc_cell_opt.inp | 7 | 1.0e-14 | -2.7222286209 | -2.7222286209000002 | 0 | 0 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | Fist/regtest-13/si_muc_cell_opt.inp | |
| Fist/regtest-13/test_ex_14.inp | 11 | 1.0e-14 | 0.005020140884419 | 0.005020140884419 | 0 | 0 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | Fist/regtest-13/test_ex_14.inp | |
| Fist/regtest-14/11_exvdw_11_exei.inp | 11 | 1.0e-14 | -3.230293212724743 | -3.2302932127247428 | 4.12429e-16 | 0 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724743 | -3.230293212724743 | Fist/regtest-14/11_exvdw_11_exei.inp | |
| Fist/regtest-14/11_exvdw_12_exei.inp | 11 | 1.0e-14 | 1.750198649929873 | 1.750198649929873 | 6.34341e-16 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | Fist/regtest-14/11_exvdw_12_exei.inp | |
| Fist/regtest-14/12_exvdw_12_exei.inp | 11 | 1.0e-14 | 1.313453412771051 | 1.313453412771052 | 6.76216e-16 | 0 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | Fist/regtest-14/12_exvdw_12_exei.inp | |
| Fist/regtest-14/12_exvdw_12_exei_list_1.inp | 11 | 1.0e-14 | -3.667038449883563 | -3.6670384498835631 | 2.42206e-16 | 0 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883563 | -3.667038449883563 | Fist/regtest-14/12_exvdw_12_exei_list_1.inp | |
| Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp | 11 | 1.0e-14 | -3.667038449883563 | -3.6670384498835631 | 2.42206e-16 | 0 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883563 | -3.667038449883563 | Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp | |
| Fist/regtest-14/12_exvdw_12_exei_list_2.inp | 11 | 1.0e-14 | 1.750198649929873 | 1.750198649929873 | 6.34341e-16 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | Fist/regtest-14/12_exvdw_12_exei_list_2.inp | |
| Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp | 11 | 1.0e-14 | 1.750198649929873 | 1.750198649929873 | 6.34341e-16 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp | |
| Fist/regtest-14/12_exvdw_12_exei_list_empty.inp | 11 | 1.0e-14 | -3.230293212724743 | -3.2302932127247428 | 4.12429e-16 | 0 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724743 | -3.230293212724743 | Fist/regtest-14/12_exvdw_12_exei_list_empty.inp | |
| Fist/regtest-14/H2O-1-fues.inp | 11 | 1.0e-14 | 0.015367750775911 | 0.015367750775911 | 0 | 0 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | 0.015367750775911 | Fist/regtest-14/H2O-1-fues.inp | |
| Fist/regtest-14/argon-csvr.inp | 2 | 1.0e-14 | -0.170032262039E+00 | -0.17003226203899999 | 0 | 0 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | Fist/regtest-14/argon-csvr.inp | |
| Fist/regtest-14/argon-gle.inp | 2 | 1.0e-14 | -0.178882251343E+00 | -0.17888225134300001 | 0 | 0 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | Fist/regtest-14/argon-gle.inp | |
| Fist/regtest-14/argon-gle_r.inp | 2 | 2.0e-11 | -0.170320310331E+00 | -0.17032031033100001 | 1.17425e-11 | 0 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310333E+00 | Fist/regtest-14/argon-gle_r.inp | |
| Fist/regtest-14/argon-nose.inp | 2 | 1.0e-14 | -0.169562375558E+00 | -0.16956237555799999 | 0 | 0 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | Fist/regtest-14/argon-nose.inp | |
| Fist/regtest-14/argon-nve.inp | 2 | 1.0e-14 | -0.174623742212E+00 | -0.174623742212 | 0 | 0 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | Fist/regtest-14/argon-nve.inp | |
| Fist/regtest-14/ignore.inp | 2 | 1.0e-14 | -0.911636536623E-06 | -9.11636536623e-07 | 0 | 0 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | Fist/regtest-14/ignore.inp | |
| Fist/regtest-14/imp_test_11.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_11.inp | |
| Fist/regtest-14/imp_test_12.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_12.inp | |
| Fist/regtest-14/imp_test_21.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_21.inp | |
| Fist/regtest-14/imp_test_22.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_22.inp | |
| Fist/regtest-14/lamol.inp | 2 | 1.0e-14 | 0.734695738723E+00 | 0.73469573872299998 | 0 | 0 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | Fist/regtest-14/lamol.inp | |
| Fist/regtest-14/opbend_test.inp | 11 | 1.0e-14 | 3.691532536434223 | 3.6915325364342229 | 0 | 0 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | Fist/regtest-14/opbend_test.inp | |
| Fist/regtest-14/water_mm3.inp | 11 | 1.0e-14 | 0.003534941656640 | 0.00353494165664 | 0 | 0 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | Fist/regtest-14/water_mm3.inp | |
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 17.200199874623529 | 17.200199874623518 | 6.19652e-16 | 0 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623515 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623522 | 17.200199874623522 | 17.200199874623511 | 17.200199874623511 | 17.200199874623522 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623515 | 17.200199874623518 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623518 | 17.200199874623515 | 17.200199874623529 | Fist/regtest-15/fixed_points.inp | |
| Fist/regtest-15/metadyn1.inp | 2 | 1.0e-14 | -0.465672945738E-02 | -0.0046567294573800003 | 0 | 0 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | Fist/regtest-15/metadyn1.inp | |
| Fist/regtest-15/metadyn2.inp | 2 | 1.0e-14 | -0.146726946152E-02 | -0.0014672694615199999 | 0 | 0 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | Fist/regtest-15/metadyn2.inp | |
| Fist/regtest-15/metadyn3.inp | 2 | 1.0e-14 | -0.465541396806E-02 | -0.00465541396806 | 0 | 0 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | Fist/regtest-15/metadyn3.inp | |
| Fist/regtest-15/metadyn4.inp | 2 | 1.0e-14 | -0.466434098306E-02 | -0.00466434098306 | 0 | 0 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | Fist/regtest-15/metadyn4.inp | |
| Fist/regtest-15/metadyn5.inp | 2 | 1.0e-14 | 0.260815657919E-02 | 0.0026081565791900001 | 0 | 0 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | Fist/regtest-15/metadyn5.inp | |
| Fist/regtest-15/metadyn6.inp | 2 | 1.0e-11 | -0.000190599068492 | -0.000190599068492 | 0 | 0 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | Fist/regtest-15/metadyn6.inp | |
| Fist/regtest-15/metadyn7.inp | 2 | 1.0e-14 | -0.339349055640E-03 | -0.00033934905564000001 | 0 | 0 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | Fist/regtest-15/metadyn7.inp | |
| Fist/regtest-15/metadyn8.inp | 2 | 1.0e-14 | 0.980940093151E-02 | 0.0098094009315100004 | 0 | 0 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | Fist/regtest-15/metadyn8.inp | |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | -0.0075284445289499997 | -0.0075284445290200001 | 7.83695e-11 | 0 | -0.752844452928E-02 | -0.752844452874E-02 | -0.752844452863E-02 | -0.752844452857E-02 | -0.752844452888E-02 | -0.752844452895E-02 | -0.752844452897E-02 | -0.752844452879E-02 | -0.752844452887E-02 | -0.752844452870E-02 | -0.752844452876E-02 | -0.752844452902E-02 | -0.752844452846E-02 | -0.752844452900E-02 | -0.752844452876E-02 | -0.752844452867E-02 | -0.752844452922E-02 | -0.752844452929E-02 | -0.752844452904E-02 | -0.752844452855E-02 | -0.752844452917E-02 | -0.752844452921E-02 | -0.752844452921E-02 | -0.752844452928E-02 | -0.752844452928E-02 | -0.752844452913E-02 | -0.752844452908E-02 | -0.752844452905E-02 | -0.752844452892E-02 | -0.752844452928E-02 | -0.752844452928E-02 | -0.752844452908E-02 | -0.752844452927E-02 | -0.752844452927E-02 | -0.752844452908E-02 | -0.752844452928E-02 | -0.752844452890E-02 | -0.752844452843E-02 | -0.752844452897E-02 | Fist/regtest-15/mtd_test0.inp | |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | -0.0087614863493099999 | -0.00876148634898 | 2.99036e-10 | 0 | -0.876148635003E-02 | -0.876148634852E-02 | -0.876148634896E-02 | -0.876148635096E-02 | -0.876148635154E-02 | -0.876148635044E-02 | -0.876148635101E-02 | -0.876148635114E-02 | -0.876148635055E-02 | -0.876148635087E-02 | -0.876148635042E-02 | -0.876148634938E-02 | -0.876148635160E-02 | -0.876148635072E-02 | -0.876148635027E-02 | -0.876148634873E-02 | -0.876148634984E-02 | -0.876148634856E-02 | -0.876148634995E-02 | -0.876148634825E-02 | -0.876148634877E-02 | -0.876148634813E-02 | -0.876148634813E-02 | -0.876148635003E-02 | -0.876148634786E-02 | -0.876148634727E-02 | -0.876148634810E-02 | -0.876148634871E-02 | -0.876148634789E-02 | -0.876148634786E-02 | -0.876148634786E-02 | -0.876148634810E-02 | -0.876148634769E-02 | -0.876148634769E-02 | -0.876148634898E-02 | -0.876148634786E-02 | -0.876148635069E-02 | -0.876148635109E-02 | -0.876148635037E-02 | Fist/regtest-15/mtd_test0_cuthill.inp | |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | -0.0098079474489199993 | -0.00980794744893 | 4.07825e-12 | 0 | -0.980794744890E-02 | -0.980794744893E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744889E-02 | -0.980794744891E-02 | -0.980794744892E-02 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744892E-02 | -0.980794744893E-02 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744893E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744892E-02 | -0.980794744893E-02 | -0.980794744893E-02 | -0.980794744894E-02 | -0.980794744892E-02 | -0.980794744892E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744891E-02 | Fist/regtest-15/mtd_test0_cuthillslow.inp | |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | -0.827793953456E-02 | -0.0082779395345600002 | 2.41602e-12 | 0 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953458E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | Fist/regtest-15/mtd_test0_hill.inp | |
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | -0.0097527193334199999 | -0.0097527193334300006 | 4.10134e-12 | 0 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933344E-02 | -0.975271933345E-02 | -0.975271933346E-02 | -0.975271933344E-02 | -0.975271933347E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933341E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933345E-02 | -0.975271933342E-02 | -0.975271933341E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933342E-02 | Fist/regtest-15/mtd_test0_hillslow.inp | |
| Fist/regtest-2/H2O-32_NPT.inp | 2 | 1.0e-14 | -0.614523994245E+00 | -0.61452399424500004 | 0 | 0 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | Fist/regtest-2/H2O-32_NPT.inp | |
| Fist/regtest-2/H2O-32_NPT_res_1.inp | 2 | 1.0e-14 | -0.597314905695E+00 | -0.59731490569500001 | 0 | 0 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | Fist/regtest-2/H2O-32_NPT_res_1.inp | |
| Fist/regtest-2/H2O-32_NPT_res_2.inp | 2 | 1.0e-14 | -0.588376552563E+00 | -0.58837655256300003 | 0 | 0 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | Fist/regtest-2/H2O-32_NPT_res_2.inp | |
| Fist/regtest-2/H2O-32_NPT_res_3.inp | 2 | 1.0e-14 | -0.601709162862E+00 | -0.60170916286200005 | 0 | 0 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | Fist/regtest-2/H2O-32_NPT_res_3.inp | |
| Fist/regtest-2/H2O-32_NPT_res_4.inp | 2 | 1.0e-14 | -0.617383381810E+00 | -0.61738338180999996 | 0 | 0 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | Fist/regtest-2/H2O-32_NPT_res_4.inp | |
| Fist/regtest-2/H2O-32_NPT_res_5.inp | 2 | 1.0e-14 | -0.614523994245E+00 | -0.61452399424500004 | 0 | 0 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | Fist/regtest-2/H2O-32_NPT_res_5.inp | |
| Fist/regtest-2/H2O-32_PME.inp | 2 | 1.0e-14 | -0.611544181350E+00 | -0.61154418134999999 | 0 | 0 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | Fist/regtest-2/H2O-32_PME.inp | |
| Fist/regtest-2/H2O-32_SPME.inp | 2 | 1.0e-14 | -0.611545021294E+00 | -0.61154502129400001 | 0 | 0 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | Fist/regtest-2/H2O-32_SPME.inp | |
| Fist/regtest-2/H2O-32_SPME_avg2.inp | 32 | 1.0e-14 | -0.605273198468E+00 | -0.60527319846799998 | 0 | 0 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | Fist/regtest-2/H2O-32_SPME_avg2.inp | |
| Fist/regtest-2/H2O-32_SPME_fixed.inp | 2 | 1.0e-14 | -0.624623885392E+00 | -0.62462388539199998 | 0 | 0 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | Fist/regtest-2/H2O-32_SPME_fixed.inp | |
| Fist/regtest-2/H2O-32_SPME_fixed_clv.inp | 2 | 5.0e-12 | -8.0220274432699995E-05 | -8.0220274432699995e-05 | 1.24645e-12 | 0 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | Fist/regtest-2/H2O-32_SPME_fixed_clv.inp | |
| Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp | 2 | 1.0e-14 | -0.452324222648E-02 | -0.0045232422264799999 | 0 | 0 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp | |
| Fist/regtest-2/H2O-32_SPME_fixed_mol.inp | 2 | 1.0e-14 | -0.629346529701E+00 | -0.62934652970100002 | 0 | 0 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | Fist/regtest-2/H2O-32_SPME_fixed_mol.inp | |
| Fist/regtest-2/H2O-32_SPME_res_1.inp | 2 | 1.0e-14 | -0.600749554011E+00 | -0.60074955401100005 | 0 | 0 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | Fist/regtest-2/H2O-32_SPME_res_1.inp | |
| Fist/regtest-2/H2O-32_SPME_res_2.inp | 2 | 3.0e-12 | -0.58993480332299997 | -0.58993480332299997 | 1.69507e-12 | 0 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | Fist/regtest-2/H2O-32_SPME_res_2.inp | |
| Fist/regtest-2/H2O-32_SPME_res_3.inp | 2 | 1.0e-14 | -0.595881653299E+00 | -0.595881653299 | 0 | 0 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | Fist/regtest-2/H2O-32_SPME_res_3.inp | |
| Fist/regtest-2/H2O-32_SPME_res_4.inp | 2 | 1.0e-14 | -0.608953026888E+00 | -0.60895302688800002 | 0 | 0 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | Fist/regtest-2/H2O-32_SPME_res_4.inp | |
| Fist/regtest-2/H2O-32_ewald.inp | 2 | 1.0e-14 | -0.611543935804E+00 | -0.61154393580400002 | 0 | 0 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | Fist/regtest-2/H2O-32_ewald.inp | |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 1.9802000000000001e-06 | 1.9808000000000002e-06 | 0.00141357 | 0 | 0.0000019782 | 0.0000019829 | 0.0000019783 | 0.0000019821 | 0.0000019782 | 0.0000019832 | 0.0000019786 | 0.0000019803 | 0.0000019803 | 0.0000019817 | 0.0000019813 | 0.0000019808 | 0.0000019824 | 0.0000019784 | 0.0000019784 | 0.0000019784 | 0.0000019818 | 0.0000019828 | 0.0000019818 | 0.0000019818 | 0.0000019818 | 0.0000019818 | 0.0000019818 | 0.0000019782 | 0.0000019784 | 0.0000019787 | 0.0000019818 | 0.0000019821 | 0.0000019818 | 0.0000019784 | 0.0000019784 | 0.0000019818 | 0.0000019784 | 0.0000019784 | 0.0000019818 | 0.0000019784 | 0.0000019799 | 0.0000019833 | 0.0000019780 | Fist/regtest-2/H2O-ST_debug.inp | |
| Fist/regtest-2/H2O_cs_intra_debug.inp | 82 | 1.0e-14 | 0.00000157 | 1.57e-06 | 0 | 0 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | 0.00000157 | Fist/regtest-2/H2O_cs_intra_debug.inp | |
| Fist/regtest-2/H2O_cs_intra_geo_opt.inp | 11 | 1.0e-14 | -0.917699614533378 | -0.91769961453337801 | 1.08881e-15 | 0 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | -0.917699614533377 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | Fist/regtest-2/H2O_cs_intra_geo_opt.inp | |
| Fist/regtest-2/nacl_wat.inp | 2 | 1.0e-14 | -0.911029622425E+01 | -9.1102962242499999 | 0 | 0 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | Fist/regtest-2/nacl_wat.inp | |
| Fist/regtest-2/sod.inp | 2 | 1.0e-14 | 0.119421504330E+02 | 11.942150433 | 0 | 0 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | Fist/regtest-2/sod.inp | |
| Fist/regtest-2/sod2.inp | 2 | 1.0e-14 | 0.119421504330E+02 | 11.942150433 | 0 | 0 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | Fist/regtest-2/sod2.inp | |
| Fist/regtest-2/water_IPBV.inp | 2 | 1.0e-09 | -7.7442661855899999 | -7.7442661855899999 | 7.17951e-10 | 0 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618540E+01 | -0.774426618003E+01 | -0.774426618003E+01 | -0.774426618003E+01 | -0.774426618003E+01 | -0.774426618003E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618787E+01 | -0.774426618434E+01 | -0.774426618434E+01 | -0.774426618682E+01 | -0.774426618682E+01 | -0.774426618559E+01 | -0.774426618682E+01 | -0.774426618682E+01 | -0.774426618559E+01 | -0.774426618682E+01 | -0.774426618559E+01 | -0.774426618682E+01 | -0.774426618682E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426619115E+01 | -0.774426618682E+01 | -0.774426618698E+01 | -0.774426618540E+01 | -0.774426618540E+01 | Fist/regtest-2/water_IPBV.inp | |
| Fist/regtest-2/water_IPBV_flex.inp | 2 | 9.0e-10 | -6.42809999235 | -6.42809999235 | 7.52944e-10 | 0 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809999568E+01 | -0.642809999475E+01 | -0.642809999475E+01 | -0.642809999475E+01 | -0.642809999475E+01 | -0.642809999475E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999360E+01 | -0.642809998981E+01 | -0.642809998981E+01 | -0.642809998999E+01 | -0.642809998999E+01 | -0.642809999235E+01 | -0.642809998997E+01 | -0.642809998997E+01 | -0.642809999235E+01 | -0.642809998997E+01 | -0.642809999235E+01 | -0.642809998997E+01 | -0.642809998997E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809998910E+01 | -0.642809998997E+01 | -0.642809999719E+01 | -0.642809999568E+01 | -0.642809999568E+01 | Fist/regtest-2/water_IPBV_flex.inp | |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | -0.3582893449 | -0.35654543 | 4.42244e-06 | 0 | -0.3565454300 | -0.3565454300 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565454300 | -0.3565460304 | -0.3565460304 | -0.3565460304 | -0.3565460304 | -0.3565460304 | -0.3565442304 | -0.3565459601 | -0.3565459601 | -0.3565452460 | -0.3565452460 | -0.3565452460 | -0.3565452460 | -0.3565452460 | -0.3565454300 | -0.3565452460 | -0.3565452460 | -0.3565454300 | -0.3565452460 | -0.3565454300 | -0.3565452460 | -0.3565452460 | -0.3565454300 | -0.3565452460 | -0.3565452460 | -0.3565452460 | -0.3565452460 | -0.3565467014 | -0.3565467014 | Fist/regtest-3/2d_pot.inp | ||
| Fist/regtest-3/NaCl-H2O.inp | 2 | 1.0e-14 | -0.848001875280E+01 | -8.4800187527999995 | 0 | 0 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | Fist/regtest-3/NaCl-H2O.inp | ||
| Fist/regtest-3/NaCl.inp | 2 | 1.0e-14 | -0.754271873807E+02 | -75.427187380700005 | 0 | 0 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | Fist/regtest-3/NaCl.inp | ||
| Fist/regtest-3/ace_ala_nme-ambconn.inp | 7 | 1.0e-14 | -0.1185300850 | -0.11853008499999999 | 0 | 0 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | Fist/regtest-3/ace_ala_nme-ambconn.inp | ||
| Fist/regtest-3/ace_ala_nme-amber.inp | 7 | 1.0e-14 | -0.1257394724 | -0.1257394724 | 0 | 0 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | Fist/regtest-3/ace_ala_nme-amber.inp | ||
| Fist/regtest-3/ace_ala_nme.inp | 7 | 1.0e-14 | -0.1185300854 | -0.1185300854 | 0 | 0 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | Fist/regtest-3/ace_ala_nme.inp | ||
| Fist/regtest-3/agpt.inp | 2 | 1.0e-14 | -0.292077327941E+01 | -2.9207732794100001 | 0 | 0 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | Fist/regtest-3/agpt.inp | ||
| Fist/regtest-3/al2o3-res.inp | 2 | 1.0e-14 | -0.281518554272E+03 | -281.51855427200002 | 0 | 0 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | Fist/regtest-3/al2o3-res.inp | ||
| Fist/regtest-3/al2o3.inp | 2 | 1.0e-14 | -0.281494799779E+03 | -281.494799779 | 0 | 0 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | Fist/regtest-3/al2o3.inp | ||
| Fist/regtest-3/argon.inp | 25 | 1.0e-14 | -0.0001787063 | -0.00017870629999999999 | 0 | 0 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | Fist/regtest-3/argon.inp | ||
| Fist/regtest-3/cu_eam_0.inp | 11 | 1.0e-14 | 0.165412608009751 | 0.16541260800975099 | 0 | 0 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | Fist/regtest-3/cu_eam_0.inp | ||
| Fist/regtest-3/cu_eam_1.inp | 2 | 1.0e-14 | -0.409714991820E+01 | -4.0971499182000004 | 0 | 0 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | Fist/regtest-3/cu_eam_1.inp | ||
| Fist/regtest-3/cu_eam_2.inp | 2 | 1.0e-14 | -0.409677836585E+01 | -4.0967783658499997 | 0 | 0 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | Fist/regtest-3/cu_eam_2.inp | ||
| Fist/regtest-3/cu_eam_3.inp | 11 | 1.0e-14 | -0.089118611086518 | -0.089118611086518001 | 0 | 0 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | Fist/regtest-3/cu_eam_3.inp | ||
| Fist/regtest-3/fli_nopol_small1.inp | 11 | 1.0e-14 | 2.935980450547099 | 2.935980450547099 | 0 | 0 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | Fist/regtest-3/fli_nopol_small1.inp | ||
| Fist/regtest-3/fli_nopol_small2.inp | 11 | 1.0e-14 | 0.008731955712438 | 0.0087319557124380005 | 0 | 0 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | Fist/regtest-3/fli_nopol_small2.inp | ||
| Fist/regtest-3/fli_nopol_small3.inp | 11 | 1.0e-14 | 0.000003641354401 | 3.6413544010000001e-06 | 0 | 0 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | Fist/regtest-3/fli_nopol_small3.inp | ||
| Fist/regtest-3/flibe_nopol.inp | 2 | 1.0e-14 | 0.112600280917E-01 | 0.0112600280917 | 0 | 0 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | Fist/regtest-3/flibe_nopol.inp | ||
| Fist/regtest-3/nh3_4x6.inp | 2 | 1.0e-14 | -0.609069034682E+00 | -0.60906903468200002 | 0 | 0 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | Fist/regtest-3/nh3_4x6.inp | ||
| Fist/regtest-3/nh3_4x6_npt.inp | 2 | 3.0e-12 | -0.612567635316 | -0.612567635316 | 1.63244e-12 | 0 | -0.612567635316E+00 | -0.612567635317E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | Fist/regtest-3/nh3_4x6_npt.inp | ||
| Fist/regtest-3/nh3_dist.inp | 2 | 1.0e-14 | -0.609068776607E+00 | -0.60906877660699998 | 0 | 0 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | Fist/regtest-3/nh3_dist.inp | ||
| Fist/regtest-3/nh3_dist_npt.inp | 2 | 3.0e-12 | -0.61256754941299996 | -0.61256754941299996 | 1.63244e-12 | 0 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | Fist/regtest-3/nh3_dist_npt.inp | ||
| Fist/regtest-3/silicon_cluster.inp | 7 | 1.0e-14 | -14.0002460043 | -14.000246004299999 | 0 | 0 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | Fist/regtest-3/silicon_cluster.inp | ||
| Fist/regtest-3/silicon_cluster_2.inp | 2 | 1.0e-14 | -0.141634971034E+02 | -14.163497103399999 | 0 | 0 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | Fist/regtest-3/silicon_cluster_2.inp | ||
| Fist/regtest-3/silicon_cluster_3.inp | 7 | 1.0e-14 | -14.5034022524 | -14.503402252400001 | 0 | 0 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | Fist/regtest-3/silicon_cluster_3.inp | ||
| Fist/regtest-3/silicon_cluster_4.inp | 7 | 1.0e-14 | -14.5520435455 | -14.5520435455 | 0 | 0 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | Fist/regtest-3/silicon_cluster_4.inp | ||
| Fist/regtest-3/silicon_cluster_5.inp | 7 | 1.0e-14 | -14.5662767168 | -14.566276716799999 | 0 | 0 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | Fist/regtest-3/silicon_cluster_5.inp | ||
| Fist/regtest-3/silicon_cluster_6.inp | 2 | 1.0e-14 | -0.145636857875E+02 | -14.563685787500001 | 0 | 0 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | Fist/regtest-3/silicon_cluster_6.inp | ||
| Fist/regtest-3/water_2_TS.inp | 25 | 1.0e-14 | -0.0007023080 | -0.00070230800000000001 | 0 | 0 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | Fist/regtest-3/water_2_TS.inp | ||
| Fist/regtest-3/water_2_TS_CG.inp | 25 | 1.0e-14 | -0.0034700359 | -0.0034700359000000001 | 0 | 0 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | Fist/regtest-3/water_2_TS_CG.inp | ||
| Fist/regtest-4/H2O-1.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-1.inp | |||
| Fist/regtest-4/H2O-2-mul0.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-mul0.inp | |||
| Fist/regtest-4/H2O-2-multi-pw.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi-pw.inp | |||
| Fist/regtest-4/H2O-2-multi.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi.inp | |||
| Fist/regtest-4/H2O-2-ovwr.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-ovwr.inp | |||
| Fist/regtest-4/H2O-32_SPME_fp.inp | 2 | 1.0e-14 | -0.573500908078E+00 | -0.57350090807800003 | 0 | 0 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | Fist/regtest-4/H2O-32_SPME_fp.inp | |||
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 0.00104137484729 | 0.00104137484729 | 0.0258895 | 0 | 0.104312613924E-02 | 0.104312613924E-02 | 0.104312613924E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.104312613924E-02 | 0.106833548552E-02 | 0.106833548552E-02 | 0.106833548552E-02 | 0.106833548552E-02 | 0.106833548552E-02 | 0.102277945175E-02 | 0.102947842150E-02 | 0.102947842150E-02 | 0.102649855543E-02 | 0.103696287866E-02 | 0.103696287866E-02 | 0.103696287866E-02 | 0.103696287866E-02 | 0.104312613924E-02 | 0.104137484729E-02 | 0.104137484729E-02 | 0.104312613924E-02 | 0.103696287866E-02 | 0.104348759338E-02 | 0.104137484729E-02 | 0.104137484729E-02 | 0.104348759338E-02 | 0.104137484729E-02 | 0.104137484729E-02 | 0.104899463208E-02 | 0.104137484729E-02 | 0.104696205643E-02 | Fist/regtest-4/H2O-meta-combine.inp | |||
| Fist/regtest-4/H2O-restraint.inp | 2 | 1.0e-14 | 0.160734238008E-02 | 0.0016073423800799999 | 0 | 0 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | Fist/regtest-4/H2O-restraint.inp | |||
| Fist/regtest-4/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.200251478411E-03 | 0.000200251478411 | 0 | 0 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | Fist/regtest-4/H2O-restraint_2.inp | |||
| Fist/regtest-4/H2O-restraint_2r.inp | 2 | 9.0e-12 | 0.232271778520E-03 | 0.00023227177852 | 4.30524e-12 | 0 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778519E-03 | Fist/regtest-4/H2O-restraint_2r.inp | |||
| Fist/regtest-4/H2O-restraint_3x3.inp | 2 | 3.0e-12 | 0.769155421056E-03 | 0.00076915542105599995 | 1.30007e-12 | 0 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421055E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | Fist/regtest-4/H2O-restraint_3x3.inp | |||
| Fist/regtest-4/acn.inp | 2 | 1.0e-14 | -0.188181595734E+00 | -0.18818159573400001 | 0 | 0 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | Fist/regtest-4/acn.inp | |||
| Fist/regtest-4/acn_respa.inp | 2 | 1.0e-14 | -0.161228239673E+00 | -0.16122823967300001 | 0 | 0 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | Fist/regtest-4/acn_respa.inp | |||
| Fist/regtest-4/cycbut.inp | 2 | 1.0e-14 | 0.146699955633E+00 | 0.14669995563300001 | 0 | 0 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | Fist/regtest-4/cycbut.inp | |||
| Fist/regtest-4/cyhex.inp | 2 | 1.0e-14 | 0.334467445119E-01 | 0.033446744511900002 | 0 | 0 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | Fist/regtest-4/cyhex.inp | |||
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 4.0e-12 | 0.00080042617086399995 | 0.00080042617086399995 | 3.74799e-12 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | Fist/regtest-4/ethene-ck-restraint.inp | |||
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 4.0e-12 | 0.00080042617086399995 | 0.00080042617086399995 | 3.74799e-12 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | Fist/regtest-4/ethene-no-restraint.inp | |||
| Fist/regtest-4/ethene-restraint.inp | 2 | 1.0e-10 | 0.00081393113312400005 | 0.00081393113312400005 | 6.14304e-12 | 0 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133119E-03 | Fist/regtest-4/ethene-restraint.inp | |||
| Fist/regtest-4/ethene-restraint2.inp | 2 | 1.0e-10 | 0.813931133125E-03 | 0.00081393113312500001 | 3.6858e-12 | 0 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133122E-03 | Fist/regtest-4/ethene-restraint2.inp | |||
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 0.0064638931085700003 | 0.0064638931110599998 | 4.16158e-10 | 0 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389310837E-02 | Fist/regtest-4/ethene_colv0.inp | |||
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 0.0064656266809200004 | 0.00646562668341 | 4.16046e-10 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668072E-02 | Fist/regtest-4/ethene_colv1.inp | |||
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 0.0124972876295 | 0.0124972876336 | 3.60078e-10 | 0 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876291E-01 | Fist/regtest-4/ethene_colv1_growth.inp | |||
| Fist/regtest-4/ethene_colv1_growth_lim.inp | 2 | 8.0e-10 | 0.0087716206527799993 | 0.0087716206562900006 | 4.34355e-10 | 0 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065248E-02 | Fist/regtest-4/ethene_colv1_growth_lim.inp | |||
| Fist/regtest-4/ethene_colv1_npt.inp | 2 | 4.0e-09 | 0.00171895688846 | 0.00171895688589 | 1.49509e-09 | 0 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688834E-02 | Fist/regtest-4/ethene_colv1_npt.inp | |||
| Fist/regtest-4/ethene_colv2.inp | 2 | 3.0e-10 | 0.017674386846599999 | 0.017674386846599999 | 3.39476e-11 | 0 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868472E-01 | Fist/regtest-4/ethene_colv2.inp | |||
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 0.0039278397253399997 | 0.0039278397253399997 | 1.32388e-10 | 0 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972519E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972534E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972534E-02 | 0.392783972531E-02 | 0.392783972534E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972534E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972490E-02 | Fist/regtest-4/ethene_colv2_npt.inp | |||
| Fist/regtest-4/gly_amber.inp | 2 | 1.0e-11 | -0.734794690516E-02 | -0.0073479469051600001 | 1.3609e-12 | 0 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690517E-02 | -0.734794690517E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690517E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | Fist/regtest-4/gly_amber.inp | |||
| Fist/regtest-4/h2o2_amber.inp | 2 | 1.0e-14 | 0.379102174525E-01 | 0.037910217452499999 | 0 | 0 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | Fist/regtest-4/h2o2_amber.inp | |||
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | -25.423499443424980 | -25.423499443424976 | 4.19224e-16 | 0 | -25.423499443424976 | -25.423499443424976 | -25.423499443424973 | -25.423499443424980 | -25.423499443424983 | -25.423499443424976 | -25.423499443424980 | -25.423499443424976 | -25.423499443424983 | -25.423499443424973 | -25.423499443424973 | -25.423499443424980 | -25.423499443424966 | -25.423499443424980 | -25.423499443424973 | -25.423499443424973 | -25.423499443424969 | -25.423499443424973 | -25.423499443424969 | -25.423499443424969 | -25.423499443424976 | -25.423499443424980 | -25.423499443424976 | -25.423499443424976 | -25.423499443424976 | -25.423499443424976 | -25.423499443424976 | -25.423499443424980 | -25.423499443424976 | -25.423499443424976 | -25.423499443424976 | -25.423499443424973 | -25.423499443424980 | -25.423499443424980 | -25.423499443424969 | -25.423499443424976 | -25.423499443424969 | Fist/regtest-4/lewis.inp | |||
| Fist/regtest-4/loop.inp | 2 | 1.0e-14 | -0.110975214201E+01 | -1.1097521420100001 | 0 | 0 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | Fist/regtest-4/loop.inp | |||
| Fist/regtest-4/mol_amber.inp | 2 | 1.0e-14 | -0.785339124023E-02 | -0.0078533912402300003 | 0 | 0 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | Fist/regtest-4/mol_amber.inp | |||
| Fist/regtest-4/nh3-meta-1.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-4/nh3-meta-1.inp | |||
| Fist/regtest-4/nh3-meta-2.inp | 2 | 1.0e-14 | 0.103662033913E+00 | 0.103662033913 | 0 | 0 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | Fist/regtest-4/nh3-meta-2.inp | |||
| Fist/regtest-4/nh3-meta-walks_1.inp | 2 | 1.0e-14 | 0.709668226001E-03 | 0.00070966822600100003 | 0 | 0 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | Fist/regtest-4/nh3-meta-walks_1.inp | |||
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 0.0095586840152099995 | 0.0095586840152099995 | 2.0923e-12 | 0 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401520E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401520E-02 | 0.955868401523E-02 | 0.955868401521E-02 | 0.955868401522E-02 | Fist/regtest-4/nh3-meta-walks_1r.inp | |||
| Fist/regtest-4/nh3-meta-walks_2.inp | 2 | 1.0e-14 | 0.116427166940E-01 | 0.011642716694000001 | 0 | 0 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | Fist/regtest-4/nh3-meta-walks_2.inp | |||
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 0.014663352649999999 | 0.014663352649999999 | 2.72789e-10 | 0 | 0.146633526500E-01 | 0.146633526504E-01 | 0.146633526500E-01 | 0.146633526479E-01 | 0.146633526488E-01 | 0.146633526479E-01 | 0.146633526488E-01 | 0.146633526496E-01 | 0.146633526533E-01 | 0.146633526483E-01 | 0.146633526535E-01 | 0.146633526536E-01 | 0.146633526535E-01 | 0.146633526508E-01 | 0.146633526492E-01 | 0.146633526488E-01 | 0.146633526520E-01 | 0.146633526520E-01 | 0.146633526461E-01 | 0.146633526514E-01 | 0.146633526511E-01 | 0.146633526516E-01 | 0.146633526516E-01 | 0.146633526500E-01 | 0.146633526500E-01 | 0.146633526500E-01 | 0.146633526504E-01 | 0.146633526516E-01 | 0.146633526513E-01 | 0.146633526500E-01 | 0.146633526500E-01 | 0.146633526513E-01 | 0.146633526483E-01 | 0.146633526468E-01 | 0.146633526540E-01 | 0.146633526500E-01 | 0.146633526511E-01 | Fist/regtest-4/nh3-meta-walks_2r.inp | |||
| Fist/regtest-4/nh3-restraint-fixd-2.inp | 7 | 1.0e-14 | 0.0010863072 | 0.0010863072 | 0 | 0 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | Fist/regtest-4/nh3-restraint-fixd-2.inp | |||
| Fist/regtest-4/nh3-restraint-fixd.inp | 2 | 1.0e-14 | 0.276479131856E-02 | 0.0027647913185599999 | 0 | 0 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | Fist/regtest-4/nh3-restraint-fixd.inp | |||
| Fist/regtest-4/nh3-restraint4x6.inp | 2 | 1.0e-14 | 0.503664372190E-02 | 0.0050366437219000002 | 0 | 0 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | Fist/regtest-4/nh3-restraint4x6.inp | |||
| Fist/regtest-4/nh3_bfgs.inp | 7 | 1.0e-14 | -0.0000637288 | -6.3728799999999999e-05 | 0 | 0 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | Fist/regtest-4/nh3_bfgs.inp | |||
| Fist/regtest-4/nh3_bfgs_r.inp | 7 | 1.0e-14 | -0.0000637306 | -6.3730600000000003e-05 | 0 | 0 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | Fist/regtest-4/nh3_bfgs_r.inp | |||
| Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | 7 | 1.0e-14 | -0.0061030813 | -0.0061030813000000003 | 0 | 0 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | |||
| Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | 7 | 1.0e-14 | -0.0061030820 | -0.0061030820000000001 | 0 | 0 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | |||
| Fist/regtest-4/pentadiene.inp | 2 | 6.0e-12 | 0.347129306924E-01 | 0.034712930692299998 | 2.88087e-12 | 0 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | Fist/regtest-4/pentadiene.inp | |||
| Fist/regtest-5-vib/N3dye_geoopt.inp | 7 | 1.0e-14 | 0.5616272352 | 0.56162723520000002 | 0 | 0 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | Fist/regtest-5-vib/N3dye_geoopt.inp | |||
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 1503.8296069999999 | 1503.828395 | 3.23508e-06 | 0 | 1503.825259 | 1503.828147 | 1503.824033 | 1503.825857 | 1503.829745 | 1503.828641 | 1503.827947 | 1503.823809 | 1503.828395 | 1503.830542 | 1503.827628 | 1503.832677 | 1503.828343 | 1503.833260 | 1503.828154 | 1503.832130 | 1503.826036 | 1503.825826 | 1503.823862 | 1503.827604 | 1503.826198 | 1503.831864 | 1503.833071 | 1503.829986 | 1503.831646 | 1503.830501 | 1503.827409 | 1503.833071 | 1503.833071 | 1503.830955 | 1503.825472 | 1503.827176 | 1503.829275 | 1503.828226 | 1503.830192 | 1503.830689 | 1503.830445 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp | |||
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 1721.1518249999999 | 1721.151828 | 6.39107e-09 | 0 | 1721.151835 | 1721.151828 | 1721.151838 | 1721.151835 | 1721.151826 | 1721.151828 | 1721.151830 | 1721.151838 | 1721.151829 | 1721.151825 | 1721.151830 | 1721.151818 | 1721.151829 | 1721.151818 | 1721.151830 | 1721.151820 | 1721.151834 | 1721.151835 | 1721.151839 | 1721.151831 | 1721.151833 | 1721.151820 | 1721.151818 | 1721.151825 | 1721.151822 | 1721.151824 | 1721.151831 | 1721.151818 | 1721.151818 | 1721.151822 | 1721.151835 | 1721.151832 | 1721.151827 | 1721.151829 | 1721.151825 | 1721.151824 | 1721.151824 | Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | |||
| Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | 18 | 1.0e-14 | 1434.154489 | 1434.154489 | 0 | 0 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | |||
| Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | 18 | 1.0e-14 | 1720.504999 | 1720.504999 | 0 | 0 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | |||
| Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | 18 | 1.0e-14 | 1434.156631 | 1434.1566310000001 | 0 | 0 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | |||
| Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | 18 | 1.0e-14 | 1720.504985 | 1720.504985 | 0 | 0 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | |||
| Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | 18 | 1.0e-14 | 1720.506967 | 1720.506967 | 0 | 0 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | |||
| Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | 21 | 1.0e-14 | 0.005710 | 0.0057099999999999998 | 0 | 0 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | |||
| Fist/regtest-5-vib/wat_freq.inp | 8 | 1.0e-14 | 1736.710173 | 1736.7101729999999 | 0 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq.inp | |||
| Fist/regtest-5-vib/wat_freq_freeze.inp | 8 | 1.0e-14 | -37.593284 | -37.593283999999997 | 0 | 0 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | Fist/regtest-5-vib/wat_freq_freeze.inp | |||
| Fist/regtest-5-vib/wat_freq_norot.inp | 8 | 1.0e-14 | 1736.710173 | 1736.7101729999999 | 0 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq_norot.inp | |||
| Fist/regtest-5-vib/wat_mode_sel.inp | 18 | 2.0e-05 | 3370.3251460000001 | 0.999947 | 2 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.325146 | 3370.325146 | 0.179178 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.329819 | 0.187611 | 3370.325146 | 3370.329819 | Fist/regtest-5-vib/wat_mode_sel.inp | ||||
| Fist/regtest-5-vib/wat_mode_sel_range.inp | 18 | 7.0e-08 | 1736.7185340000001 | 0.999735 | 18 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 1736.718534 | 0.460988 | 1736.718534 | 7.162315 | 7.162315 | 7.162315 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 7.162315 | 7.162315 | 7.162315 | 1736.718534 | 1736.718534 | 1736.718534 | 7.162315 | 7.162315 | 1736.718534 | 7.162315 | 7.162315 | 1736.718534 | 7.162315 | 27.685550 | 1736.718534 | 7.162315 | Fist/regtest-5-vib/wat_mode_sel_range.inp | ||||
| Fist/regtest-5/H2O-1-GENPOT-2.inp | 2 | 1.0e-14 | -0.170754712778E-03 | -0.00017075471277799999 | 0 | 0 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | Fist/regtest-5/H2O-1-GENPOT-2.inp | |
| Fist/regtest-5/H2O-1-GENPOT.inp | 2 | 1.0e-14 | -0.170754712778E-03 | -0.00017075471277799999 | 0 | 0 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | Fist/regtest-5/H2O-1-GENPOT.inp | |
| Fist/regtest-5/H2OFe-5_75.inp | 2 | 1.0e-14 | -0.464085736111E+01 | -4.6408573611100001 | 0 | 0 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | Fist/regtest-5/H2OFe-5_75.inp | |
| Fist/regtest-5/I3.inp | 2 | 1.0e-14 | 0.130398739829E+02 | 13.0398739829 | 0 | 0 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | Fist/regtest-5/I3.inp | |
| Fist/regtest-5/JAC.inp | 2 | 1.0e-14 | -123.353543684 | -123.353543684 | 0 | 0 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | Fist/regtest-5/JAC.inp | |
| Fist/regtest-5/JAC_gen.inp | 2 | 1.0e-14 | -125.33168188099999 | -125.33168188099999 | 0 | 0 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | Fist/regtest-5/JAC_gen.inp | |
| Fist/regtest-5/JAC_us.inp | 2 | 2.0e-11 | -123.302841454 | -123.302841454 | 0 | 0 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | Fist/regtest-5/JAC_us.inp | |
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.10945072437 | 0.109450724368 | 1.8273e-11 | 0 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | Fist/regtest-5/arginine.inp | |
| Fist/regtest-5/arginine0.inp | 2 | 3.0e-11 | 0.115267385339E+00 | 0.11526738533899999 | 0 | 0 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | Fist/regtest-5/arginine0.inp | |
| Fist/regtest-5/arginine_crossC.inp | 2 | 3.0e-11 | 0.115267385339E+00 | 0.11526738533899999 | 0 | 0 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | Fist/regtest-5/arginine_crossC.inp | |
| Fist/regtest-5/argon_GENPOT.inp | 2 | 1.0e-14 | -0.211229954170E+00 | -0.21122995417000001 | 0 | 0 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | Fist/regtest-5/argon_GENPOT.inp | |
| Fist/regtest-5/argon_GENPOT_fcc-ql.inp | 2 | 1.0e-14 | 0.737253314905E+00 | 0.73725331490500001 | 0 | 0 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | Fist/regtest-5/argon_GENPOT_fcc-ql.inp | |
| Fist/regtest-5/liquid.inp | 2 | 1.0e-14 | -0.857747949868E+02 | -85.774794986800003 | 0 | 0 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | Fist/regtest-5/liquid.inp | |
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.21873884825500001 | 0.21873884825500001 | 5.486e-11 | 0 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848243E+00 | 0.218738848243E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848243E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | Fist/regtest-5/phenobenz.inp | |
| Fist/regtest-5/wat125.inp | 2 | 1.0e-14 | -0.201482786158E+01 | -2.0148278615800002 | 0 | 0 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | Fist/regtest-5/wat125.inp | |
| Fist/regtest-5/wat125_Tanneal.inp | 70 | 1.0e-02 | 125.767 | 125.767 | 0 | 0 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | Fist/regtest-5/wat125_Tanneal.inp | |
| Fist/regtest-5/wat125_Tanneal_restart.inp | 70 | 1.0e-02 | 443.013 | 443.01299999999998 | 0 | 0 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | Fist/regtest-5/wat125_Tanneal_restart.inp | |
| Fist/regtest-5/water_reord.inp | 2 | 1.0e-14 | 0.183700943310E-02 | 0.0018370094331 | 0 | 0 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | Fist/regtest-5/water_reord.inp | |
| Fist/regtest-5/water_tip4p.inp | 2 | 1.0e-14 | -0.111390529409E-01 | -0.0111390529409 | 0 | 0 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | Fist/regtest-5/water_tip4p.inp | |
| Fist/regtest-6/C_tersoff.inp | 2 | 1.0e-14 | -0.971545611681E+02 | -97.154561168100003 | 0 | 0 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | Fist/regtest-6/C_tersoff.inp | |
| Fist/regtest-6/H2O-32_PME_distr.inp | 2 | 1.0e-14 | -0.611544181350E+00 | -0.61154418134999999 | 0 | 0 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | Fist/regtest-6/H2O-32_PME_distr.inp | |
| Fist/regtest-6/JAC_distr.inp | 2 | 1.0e-14 | -123.353543684 | -123.353543684 | 0 | 0 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | Fist/regtest-6/JAC_distr.inp | |
| Fist/regtest-6/NaCl_fe.inp | 2 | 1.0e-14 | 0.127003379061E+01 | 1.2700337906100001 | 0 | 0 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | Fist/regtest-6/NaCl_fe.inp | |
| Fist/regtest-6/SiH_tersoff.inp | 2 | 1.0e-14 | -0.343343965527E+01 | -3.4334396552699999 | 0 | 0 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | Fist/regtest-6/SiH_tersoff.inp | |
| Fist/regtest-6/Si_tersoff.inp | 2 | 1.0e-14 | -0.441068723056E+01 | -4.4106872305599998 | 0 | 0 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | Fist/regtest-6/Si_tersoff.inp | |
| Fist/regtest-6/Si_tersoff_2.inp | 2 | 1.0e-14 | -0.168775130786E+01 | -1.6877513078599999 | 0 | 0 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | Fist/regtest-6/Si_tersoff_2.inp | |
| Fist/regtest-6/Si_tersoff_3.inp | 2 | 1.0e-14 | -0.759727944846E+01 | -7.5972794484600001 | 0 | 0 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | Fist/regtest-6/Si_tersoff_3.inp | |
| Fist/regtest-6/Si_tersoff_rcut.inp | 2 | 1.0e-14 | -0.441068723056E+01 | -4.4106872305599998 | 0 | 0 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | Fist/regtest-6/Si_tersoff_rcut.inp | |
| Fist/regtest-6/argon_ext.inp | 2 | 1.0e-14 | 0.184419373617E-01 | 0.018441937361699998 | 0 | 0 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | Fist/regtest-6/argon_ext.inp | |
| Fist/regtest-6/cf_genpot.inp | 2 | 1.0e-14 | -0.437747928494E+00 | -0.43774792849400002 | 0 | 0 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | Fist/regtest-6/cf_genpot.inp | |
| Fist/regtest-6/cubane_0.inp | 7 | 1.0e-14 | 0.1143720633 | 0.11437206329999999 | 0 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_0.inp | |
| Fist/regtest-6/cubane_15.inp | 7 | 1.0e-14 | 0.1143720633 | 0.11437206329999999 | 0 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_15.inp | |
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 0.0064656266809200004 | 0.00646562668341 | 4.16046e-10 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668072E-02 | 0.646562668072E-02 | 0.646562668072E-02 | Fist/regtest-6/ethene_colv1_g.inp | |
| Fist/regtest-6/ethene_colv2_g.inp | 2 | 3.0e-10 | 0.017674386846599999 | 0.017674386846599999 | 3.39476e-11 | 0 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868470E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868472E-01 | 0.176743868467E-01 | 0.176743868467E-01 | Fist/regtest-6/ethene_colv2_g.inp | |
| Fist/regtest-6/extern_pot-test-01.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-01.inp | |
| Fist/regtest-6/extern_pot-test-02.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-02.inp | |
| Fist/regtest-6/extern_pot-test-03.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-03.inp | |
| Fist/regtest-6/nh3-meta-1_g.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-6/nh3-meta-1_g.inp | |
| Fist/regtest-6/siepmann_sprik_H3O.inp | 2 | 1.0e-14 | -0.559829150856E-01 | -0.0559829150856 | 0 | 0 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | Fist/regtest-6/siepmann_sprik_H3O.inp | |
| Fist/regtest-6/siepmann_sprik_O.inp | 2 | 1.0e-14 | -0.576203680700E-01 | -0.057620368069999997 | 0 | 0 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | Fist/regtest-6/siepmann_sprik_O.inp | |
| Fist/regtest-6/siepmann_sprik_OH.inp | 2 | 1.0e-14 | -0.075739572366600005 | -0.075739572366600005 | 0 | 0 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | Fist/regtest-6/siepmann_sprik_OH.inp | |
| Fist/regtest-6/siepmann_sprik_fcc.inp | 2 | 1.0e-14 | -0.561022623398E-02 | -0.0056102262339799997 | 0 | 0 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | Fist/regtest-6/siepmann_sprik_fcc.inp | |
| Fist/regtest-6/siepmann_sprik_top.inp | 2 | 1.0e-14 | -0.138487875314E-01 | -0.0138487875314 | 0 | 0 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | Fist/regtest-6/siepmann_sprik_top.inp | |
| Fist/regtest-6/uo2_buckmorse_nve.inp | 2 | 1.0e-14 | -0.507683890563E+02 | -50.768389056300002 | 0 | 0 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | Fist/regtest-6/uo2_buckmorse_nve.inp | |
| Fist/regtest-6/water_3_ddist.inp | 2 | 1.0e-14 | 0.124331490580E-01 | 0.012433149058 | 0 | 0 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | Fist/regtest-6/water_3_ddist.inp | |
| Fist/regtest-6/water_3_ddist_g.inp | 2 | 1.0e-14 | 0.124331490580E-01 | 0.012433149058 | 0 | 0 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | Fist/regtest-6/water_3_ddist_g.inp | |
| Fist/regtest-6/water_3_dist_centers.inp | 2 | 1.0e-14 | 0.123695356882E-03 | 0.000123695356882 | 0 | 0 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | Fist/regtest-6/water_3_dist_centers.inp | |
| Fist/regtest-6/water_3_dist_centers2.inp | 2 | 1.0e-14 | 0.111776817045E-02 | 0.0011177681704499999 | 0 | 0 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | Fist/regtest-6/water_3_dist_centers2.inp | |
| Fist/regtest-6/water_3_dist_centers3.inp | 2 | 1.0e-14 | 0.396688628991E-02 | 0.0039668862899099998 | 0 | 0 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | Fist/regtest-6/water_3_dist_centers3.inp | |
| Fist/regtest-6/water_3_dist_g.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-6/water_3_dist_g.inp | |
| Fist/regtest-6/water_3_dist_xyz.inp | 2 | 1.0e-14 | 0.367836190353E-03 | 0.00036783619035299998 | 0 | 0 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | Fist/regtest-6/water_3_dist_xyz.inp | |
| Fist/regtest-7-1/UO2-2x2x2-conn_user.inp | 47 | 1.0e-14 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | Fist/regtest-7-1/UO2-2x2x2-conn_user.inp | |
| Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | 2 | 1.0e-14 | -0.774510363915E+02 | -77.451036391499997 | 0 | 0 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | 11 | 2.0e-14 | -77.461096471996356 | -77.461096471996356 | 9.72327e-15 | 0 | -77.461096471996342 | -77.461096471996413 | -77.461096471996328 | -77.461096471996385 | -77.461096471996356 | -77.461096471996385 | -77.461096471996314 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996385 | -77.461096471996299 | -77.461096471996342 | -77.461096471996342 | -77.461096471996470 | -77.461096471996456 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996342 | -77.461096471996342 | -77.461096471996314 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996342 | -77.461096471996342 | -77.461096471996385 | -77.461096471996342 | -77.461096471996342 | -77.461096471996470 | -77.461096471996342 | -77.461096471995660 | -77.461096471996356 | -77.461096471996356 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | -77.461096471996356 | -77.461096471996356 | 9.72327e-15 | 0 | -77.461096471996342 | -77.461096471996399 | -77.461096471996328 | -77.461096471996385 | -77.461096471996356 | -77.461096471996356 | -77.461096471996299 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996385 | -77.461096471996342 | -77.461096471996342 | -77.461096471996342 | -77.461096471996470 | -77.461096471996456 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996342 | -77.461096471996342 | -77.461096471996328 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996342 | -77.461096471996342 | -77.461096471996385 | -77.461096471996342 | -77.461096471996342 | -77.461096471996470 | -77.461096471996342 | -77.461096471995660 | -77.461096471996314 | -77.461096471996370 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | -77.461096471996385 | -77.461096471996441 | 1.28421e-15 | 0 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996413 | -77.461096471996342 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996441 | -77.461096471996441 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996512 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996356 | -77.461096471996342 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | -77.461096471996257 | -77.461096471996271 | 8.07215e-15 | 0 | -77.461096471996242 | -77.461096471996399 | -77.461096471996242 | -77.461096471996385 | -77.461096471996242 | -77.461096471996342 | -77.461096471996257 | -77.461096471995674 | -77.461096471995688 | -77.461096471996385 | -77.461096471996385 | -77.461096471995816 | -77.461096471996399 | -77.461096471996257 | -77.461096471996242 | -77.461096471996242 | -77.461096471996470 | -77.461096471996456 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996470 | -77.461096471996242 | -77.461096471996242 | -77.461096471996257 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996242 | -77.461096471996242 | -77.461096471996385 | -77.461096471996242 | -77.461096471996242 | -77.461096471996470 | -77.461096471996242 | -77.461096471995646 | -77.461096471996328 | -77.461096471996271 | Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | 11 | 4.0e-14 | -77.461096482422832 | -77.461096482422832 | 3.32059e-14 | 0 | -77.461096482422874 | -77.461096482420359 | -77.461096482422832 | -77.461096482420359 | -77.461096482422874 | -77.461096482420373 | -77.461096482422832 | -77.461096482423628 | -77.461096482423642 | -77.461096482420359 | -77.461096482420359 | -77.461096482424040 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482422874 | -77.461096482420359 | -77.461096482420260 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482422846 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482420359 | -77.461096482422874 | -77.461096482424367 | -77.461096482420331 | -77.461096482422832 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | -948.24095020004961 | -948.24095020003915 | 4.86283e-13 | 0 | -948.240950199979125 | -948.240950200277894 | -948.240950199948202 | -948.240950200039151 | -948.240950199934559 | -948.240950200245607 | -948.240950200078260 | -948.240950200003226 | -948.240950200003454 | -948.240950200304269 | -948.240950200266980 | -948.240950200027783 | -948.240950200270163 | -948.240950199989129 | -948.240950200049610 | -948.240950199921826 | -948.240950200092357 | -948.240950200500265 | -948.240950200164662 | -948.240950200181942 | -948.240950200181942 | -948.240950200164662 | -948.240950200164662 | -948.240950199979125 | -948.240950199983672 | -948.240950199945019 | -948.240950200251518 | -948.240950200202406 | -948.240950200251518 | -948.240950199983672 | -948.240950199983672 | -948.240950200251973 | -948.240950199942745 | -948.240950199918188 | -948.240950199948998 | -948.240950199983672 | -948.240950199950930 | -948.240950200373391 | -948.240950199980034 | Fist/regtest-7-1/UO2-4x4x4-autofit.inp | |
| Fist/regtest-7-1/UO2-4x4x4-core-forces.inp | 43 | 1.0e-14 | 0 | 0 | 0 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | Fist/regtest-7-1/UO2-4x4x4-core-forces.inp | |
| Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp | 42 | 3.0e+00 | 4.6877e-06 | 4.8104999999999999e-06 | 1.95019 | 0 | 0.0000024743 | 0.0000136661 | 0.0000022479 | 0.0000136758 | 0.0000024554 | 0.0000137972 | 0.0000021251 | 0.0000028560 | 0.0000027158 | 0.0000137319 | 0.0000137226 | 0.0000029708 | 0.0000139940 | 0.0000023411 | 0.0000024837 | 0.0000024367 | 0.0000137226 | 0.0000141919 | 0.0000137226 | 0.0000137413 | 0.0000137413 | 0.0000137226 | 0.0000137226 | 0.0000024743 | 0.0000024555 | 0.0000021909 | 0.0000137319 | 0.0000137226 | 0.0000137319 | 0.0000024555 | 0.0000024555 | 0.0000137319 | 0.0000024649 | 0.0000024649 | 0.0000137250 | 0.0000024555 | 0.0000048105 | 0.0000137500 | 0.0000023152 | Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp | |
| Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp | 44 | 1.0e-14 | 0 | 0 | 0 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp | |
| Fist/regtest-7-1/uo2_nvt-1.inp | 2 | 1.0e-14 | -0.148187064345E+02 | -14.818706434499999 | 0 | 0 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | Fist/regtest-7-1/uo2_nvt-1.inp | |
| Fist/regtest-7-1/uo2_nvt.inp | 2 | 1.0e-14 | -0.148123953364E+02 | -14.8123953364 | 0 | 0 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | Fist/regtest-7-1/uo2_nvt.inp | |
| Fist/regtest-7-1/uo2_nvt_0.inp | 2 | 1.0e-14 | -0.400382176035E+00 | -0.40038217603499998 | 0 | 0 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | Fist/regtest-7-1/uo2_nvt_0.inp | |
| Fist/regtest-7-1/uo2_nvt_1.inp | 2 | 1.0e-14 | -0.709095213213E+01 | -7.09095213213 | 0 | 0 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | Fist/regtest-7-1/uo2_nvt_1.inp | |
| Fist/regtest-7-1/uo2_nvt_2.inp | 2 | 1.0e-14 | -0.708697516574E+01 | -7.0869751657400002 | 0 | 0 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | Fist/regtest-7-1/uo2_nvt_2.inp | |
| Fist/regtest-7-1/uo2_nvt_3.inp | 2 | 1.0e-14 | -0.707933127356E+01 | -7.0793312735600002 | 0 | 0 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | Fist/regtest-7-1/uo2_nvt_3.inp | |
| Fist/regtest-7-1/uo2_nvt_4.inp | 2 | 1.0e-14 | -0.708325654905E+01 | -7.0832565490499997 | 0 | 0 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | Fist/regtest-7-1/uo2_nvt_4.inp | |
| Fist/regtest-7-1/uo2_shell_npe_1.inp | 2 | 1.0e-14 | -0.118520483143E+03 | -118.52048314300001 | 0 | 0 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | Fist/regtest-7-1/uo2_shell_npe_1.inp | |
| Fist/regtest-7-1/uo2_shell_npe_2.inp | 2 | 1.0e-14 | -0.118483192177E+03 | -118.48319217700001 | 0 | 0 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | Fist/regtest-7-1/uo2_shell_npe_2.inp | |
| Fist/regtest-7-1/uo2_shell_npe_2res.inp | 2 | 1.0e-14 | -0.118447611436E+03 | -118.447611436 | 0 | 0 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | Fist/regtest-7-1/uo2_shell_npe_2res.inp | |
| Fist/regtest-7-1/uo2_shell_npe_3.inp | 2 | 1.0e-14 | -0.118512674801E+03 | -118.512674801 | 0 | 0 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | Fist/regtest-7-1/uo2_shell_npe_3.inp | |
| Fist/regtest-7-1/uo2_shell_npe_4.inp | 2 | 1.0e-14 | -0.118512945670E+03 | -118.51294566999999 | 0 | 0 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | Fist/regtest-7-1/uo2_shell_npe_4.inp | |
| Fist/regtest-7-1/uo2_shell_npe_5.inp | 2 | 1.0e-14 | -0.118481755547E+03 | -118.48175554700001 | 0 | 0 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | Fist/regtest-7-1/uo2_shell_npe_5.inp | |
| Fist/regtest-7-1/uo2_shell_npe_6.inp | 2 | 1.0e-14 | -0.118483273824E+03 | -118.48327382399999 | 0 | 0 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | Fist/regtest-7-1/uo2_shell_npe_6.inp | |
| Fist/regtest-7-1/uo2_shell_npt300.inp | 2 | 1.0e-14 | -0.118480543474E+03 | -118.480543474 | 0 | 0 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | Fist/regtest-7-1/uo2_shell_npt300.inp | |
| Fist/regtest-7-1/uo2_shell_npt_dsc.inp | 2 | 1.0e-14 | -0.118068236454E+03 | -118.068236454 | 0 | 0 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | Fist/regtest-7-1/uo2_shell_npt_dsc.inp | |
| Fist/regtest-7-1/uo2_shell_npt_msd.inp | 2 | 1.0e-14 | -0.118500766505E+03 | -118.500766505 | 0 | 0 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | Fist/regtest-7-1/uo2_shell_npt_msd.inp | |
| Fist/regtest-7-1/uo2_shell_npt_vdt.inp | 2 | 1.0e-14 | -0.118264970082E+03 | -118.264970082 | 0 | 0 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | Fist/regtest-7-1/uo2_shell_npt_vdt.inp | |
| Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp | 2 | 1.0e-14 | -0.117998080269E+03 | -117.998080269 | 0 | 0 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp | |
| Fist/regtest-7-1/uo2_shell_npti.inp | 2 | 1.0e-14 | -0.118479980258E+03 | -118.479980258 | 0 | 0 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | Fist/regtest-7-1/uo2_shell_npti.inp | |
| Fist/regtest-7-1/uo2_shell_npti_b.inp | 2 | 1.0e-14 | -0.118474601750E+03 | -118.47460175000001 | 0 | 0 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | Fist/regtest-7-1/uo2_shell_npti_b.inp | |
| Fist/regtest-7-1/uo2_shell_nve.inp | 2 | 1.0e-14 | -0.118520798627E+03 | -118.520798627 | 0 | 0 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | Fist/regtest-7-1/uo2_shell_nve.inp | |
| Fist/regtest-7-1/uo2_shell_nve_cascade.inp | 2 | 1.0e-14 | -0.118497693908E+03 | -118.497693908 | 0 | 0 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | Fist/regtest-7-1/uo2_shell_nve_cascade.inp | |
| Fist/regtest-7-1/uo2_shell_nve_dsc.inp | 2 | 1.0e-14 | -0.117674397581E+03 | -117.67439758099999 | 0 | 0 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | Fist/regtest-7-1/uo2_shell_nve_dsc.inp | |
| Fist/regtest-7-1/uo2_shell_nve_r.inp | 2 | 1.0e-14 | -0.118527186788E+03 | -118.52718678799999 | 0 | 0 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | Fist/regtest-7-1/uo2_shell_nve_r.inp | |
| Fist/regtest-7-1/uo2_shell_nve_shnose.inp | 2 | 1.0e-14 | -0.118486599707E+03 | -118.486599707 | 0 | 0 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | Fist/regtest-7-1/uo2_shell_nve_shnose.inp | |
| Fist/regtest-7-1/uo2_shell_nve_vdt.inp | 2 | 1.0e-14 | -0.118528714746E+03 | -118.52871474600001 | 0 | 0 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | Fist/regtest-7-1/uo2_shell_nve_vdt.inp | |
| Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp | 2 | 1.0e-14 | -0.118525319398E+03 | -118.52531939799999 | 0 | 0 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp | |
| Fist/regtest-7-1/uo2_shell_nve_zbl.inp | 2 | 1.0e-14 | -0.118482304333E+03 | -118.482304333 | 0 | 0 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | Fist/regtest-7-1/uo2_shell_nve_zbl.inp | |
| Fist/regtest-7-1/uo2_shell_nvt.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | Fist/regtest-7-1/uo2_shell_nvt.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_res.inp | 2 | 1.0e-14 | -0.118452233677E+03 | -118.452233677 | 0 | 0 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | Fist/regtest-7-1/uo2_shell_nvt_res.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_res_2.inp | 2 | 1.0e-14 | -0.118456366184E+03 | -118.456366184 | 0 | 0 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | Fist/regtest-7-1/uo2_shell_nvt_res_2.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp | 2 | 1.0e-14 | -0.118475372005E+03 | -118.475372005 | 0 | 0 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp | 2 | 1.0e-14 | -0.118490839488E+03 | -118.49083948800001 | 0 | 0 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp | 2 | 1.0e-14 | -0.118434129293E+03 | -118.434129293 | 0 | 0 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shnose.inp | 2 | 1.0e-14 | -0.118490839488E+03 | -118.49083948800001 | 0 | 0 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp | 2 | 1.0e-14 | -0.118480159371E+03 | -118.480159371 | 0 | 0 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp | 2 | 1.0e-14 | -0.118482609833E+03 | -118.482609833 | 0 | 0 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp | 2 | 1.0e-14 | -0.118456979583E+03 | -118.45697958300001 | 0 | 0 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp | |
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| Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp | 2 | 1.0e-14 | -0.118439337147E+03 | -118.439337147 | 0 | 0 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | -0.118439337147E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_tkind.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | Fist/regtest-7-1/uo2_shell_nvt_tkind.inp | |
| Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp | 11 | 1.0e-14 | -77.451036391549238 | -77.451036391549238 | 9.17409e-16 | 0 | -77.451036391549238 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549223 | -77.451036391549252 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549252 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | 11 | 1.0e-14 | -77.426819124310725 | -77.426819124310697 | 1.10124e-15 | 0 | -77.426819124310725 | -77.426819124310782 | -77.426819124310697 | -77.426819124310654 | -77.426819124310725 | -77.426819124310711 | -77.426819124310725 | -77.426819124310697 | -77.426819124310683 | -77.426819124310668 | -77.426819124310668 | -77.426819124310697 | -77.426819124310668 | -77.426819124310711 | -77.426819124310725 | -77.426819124310725 | -77.426819124310668 | -77.426819124310754 | -77.426819124310668 | -77.426819124310668 | -77.426819124310654 | -77.426819124310668 | -77.426819124310668 | -77.426819124310725 | -77.426819124310725 | -77.426819124310725 | -77.426819124310640 | -77.426819124310683 | -77.426819124310668 | -77.426819124310725 | -77.426819124310725 | -77.426819124310668 | -77.426819124310725 | -77.426819124310725 | -77.426819124310683 | -77.426819124310725 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | 11 | 1.0e-14 | -77.401272663672373 | -77.401272663672401 | 1.2852e-15 | 0 | -77.401272663672373 | -77.401272663672401 | -77.401272663672358 | -77.401272663672458 | -77.401272663672387 | -77.401272663672387 | -77.401272663672387 | -77.401272663672344 | -77.401272663672358 | -77.401272663672458 | -77.401272663672472 | -77.401272663672330 | -77.401272663672415 | -77.401272663672373 | -77.401272663672373 | -77.401272663672387 | -77.401272663672458 | -77.401272663672401 | -77.401272663672458 | -77.401272663672458 | -77.401272663672458 | -77.401272663672458 | -77.401272663672472 | -77.401272663672373 | -77.401272663672387 | -77.401272663672373 | -77.401272663672458 | -77.401272663672472 | -77.401272663672472 | -77.401272663672387 | -77.401272663672387 | -77.401272663672472 | -77.401272663672401 | -77.401272663672401 | -77.401272663672501 | -77.401272663672387 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp | 11 | 1.0e-14 | -77.384190547741795 | -77.384190547742008 | 3.12188e-15 | 0 | -77.384190547741795 | -77.384190547742008 | -77.384190547741824 | -77.384190547742051 | -77.384190547741795 | -77.384190547742037 | -77.384190547741809 | -77.384190547741852 | -77.384190547741866 | -77.384190547742037 | -77.384190547742051 | -77.384190547741852 | -77.384190547742023 | -77.384190547741838 | -77.384190547741795 | -77.384190547741767 | -77.384190547742051 | -77.384190547742065 | -77.384190547742051 | -77.384190547742051 | -77.384190547742051 | -77.384190547742051 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -77.384190547741824 | -77.384190547742023 | -77.384190547742037 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -77.384190547742037 | -77.384190547741795 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp | 11 | 1.0e-14 | -118.496049328333186 | -118.4960493283333 | 1.91883e-15 | 0 | -118.496049328333186 | -118.496049328333413 | -118.496049328333186 | -118.496049328333413 | -118.496049328333299 | -118.496049328333470 | -118.496049328333243 | -118.496049328333299 | -118.496049328333299 | -118.496049328333470 | -118.496049328333470 | -118.496049328333214 | -118.496049328333470 | -118.496049328333072 | -118.496049328333072 | -118.496049328333243 | -118.496049328333413 | -118.496049328333470 | -118.496049328333413 | -118.496049328333413 | -118.496049328333413 | -118.496049328333413 | -118.496049328333413 | -118.496049328333186 | -118.496049328333186 | -118.496049328333186 | -118.496049328333356 | -118.496049328333413 | -118.496049328333356 | -118.496049328333186 | -118.496049328333186 | -118.496049328333356 | -118.496049328333243 | -118.496049328333243 | -118.496049328333442 | -118.496049328333186 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp | 11 | 1.0e-14 | -118.466826928839851 | -118.46682692883982 | 1.43948e-15 | 0 | -118.466826928839851 | -118.466826928839822 | -118.466826928839907 | -118.466826928839765 | -118.466826928839879 | -118.466826928839765 | -118.466826928839879 | -118.466826928839737 | -118.466826928839851 | -118.466826928839708 | -118.466826928839652 | -118.466826928839680 | -118.466826928839822 | -118.466826928839822 | -118.466826928839879 | -118.466826928839851 | -118.466826928839652 | -118.466826928839822 | -118.466826928839708 | -118.466826928839708 | -118.466826928839708 | -118.466826928839708 | -118.466826928839708 | -118.466826928839851 | -118.466826928839822 | -118.466826928839879 | -118.466826928839652 | -118.466826928839708 | -118.466826928839708 | -118.466826928839822 | -118.466826928839822 | -118.466826928839708 | -118.466826928839822 | -118.466826928839822 | -118.466826928839765 | -118.466826928839822 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp | 11 | 1.0e-14 | -118.436664461699593 | -118.43666446169948 | 2.39974e-15 | 0 | -118.436664461699593 | -118.436664461699309 | -118.436664461699479 | -118.436664461699365 | -118.436664461699593 | -118.436664461699195 | -118.436664461699593 | -118.436664461699536 | -118.436664461699507 | -118.436664461699365 | -118.436664461699337 | -118.436664461699479 | -118.436664461699337 | -118.436664461699536 | -118.436664461699593 | -118.436664461699650 | -118.436664461699365 | -118.436664461699365 | -118.436664461699365 | -118.436664461699252 | -118.436664461699252 | -118.436664461699365 | -118.436664461699365 | -118.436664461699593 | -118.436664461699593 | -118.436664461699479 | -118.436664461699365 | -118.436664461699365 | -118.436664461699365 | -118.436664461699593 | -118.436664461699593 | -118.436664461699309 | -118.436664461699593 | -118.436664461699650 | -118.436664461699337 | -118.436664461699593 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp | 11 | 1.0e-14 | -118.419916184934948 | -118.41991618493489 | 1.44005e-15 | 0 | -118.419916184934948 | -118.419916184934749 | -118.419916184934948 | -118.419916184934806 | -118.419916184935062 | -118.419916184934863 | -118.419916184934948 | -118.419916184934976 | -118.419916184934976 | -118.419916184934863 | -118.419916184934863 | -118.419916184934948 | -118.419916184934863 | -118.419916184934891 | -118.419916184934891 | -118.419916184934948 | -118.419916184934806 | -118.419916184934806 | -118.419916184934806 | -118.419916184934806 | -118.419916184934806 | -118.419916184934863 | -118.419916184934863 | -118.419916184934948 | -118.419916184935005 | -118.419916184935005 | -118.419916184934749 | -118.419916184934806 | -118.419916184934806 | -118.419916184935005 | -118.419916184935005 | -118.419916184934806 | -118.419916184935005 | -118.419916184935062 | -118.419916184934877 | -118.419916184935005 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp | 11 | 9.0e-10 | -118.42118409576369 | -118.42118413181382 | 3.04425e-10 | 0 | -118.421184137358750 | -118.421184095763635 | -118.421184137358864 | -118.421184095763579 | -118.421184137358750 | -118.421184095763408 | -118.421184137358864 | -118.421184132658141 | -118.421184132658141 | -118.421184095763635 | -118.421184095763522 | -118.421184131813817 | -118.421184095763408 | -118.421184137358864 | -118.421184137358807 | -118.421184137358750 | -118.421184095763692 | -118.421184095763465 | -118.421184095763749 | -118.421184095763635 | -118.421184095763635 | -118.421184095763635 | -118.421184095763692 | -118.421184137358864 | -118.421184137358779 | -118.421184137358836 | -118.421184095763579 | -118.421184095763635 | -118.421184095763635 | -118.421184137358779 | -118.421184137358779 | -118.421184095763635 | -118.421184137358836 | -118.421184137358779 | -118.421184095763465 | -118.421184137358779 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp | 11 | 3.0e-09 | -118.43760091155949 | -118.43760091155954 | 4.32537e-10 | 0 | -118.437600962788053 | -118.437600911559315 | -118.437600962788167 | -118.437600911559429 | -118.437600962788053 | -118.437600911559372 | -118.437600962788167 | -118.437600927301844 | -118.437600927301901 | -118.437600911559542 | -118.437600911559485 | -118.437600912721052 | -118.437600911559372 | -118.437600962788110 | -118.437600962788053 | -118.437600962787997 | -118.437600911559485 | -118.437600911559315 | -118.437600911559485 | -118.437600911559542 | -118.437600911559372 | -118.437600911559372 | -118.437600911559429 | -118.437600962788110 | -118.437600962788110 | -118.437600962788167 | -118.437600911559429 | -118.437600911559429 | -118.437600911559485 | -118.437600962788110 | -118.437600962788110 | -118.437600911559542 | -118.437600962788167 | -118.437600962788110 | -118.437600911559471 | -118.437600962788110 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp | 11 | 4.0e-09 | -118.4369699187377 | -118.43696989295299 | 1.94561e-09 | 0 | -118.436969918737873 | -118.436969662520681 | -118.436969918737816 | -118.436969662520738 | -118.436969918737930 | -118.436969662520795 | -118.436969918737816 | -118.436970047130501 | -118.436970047130444 | -118.436969662520681 | -118.436969662520710 | -118.436969892952987 | -118.436969662520710 | -118.436969918737759 | -118.436969918737816 | -118.436969918737873 | -118.436969662520852 | -118.436969662520568 | -118.436969662520795 | -118.436969662520738 | -118.436969662520795 | -118.436969662520852 | -118.436969662520909 | -118.436969918737873 | -118.436969918737873 | -118.436969918737759 | -118.436969662520852 | -118.436969662520681 | -118.436969662520795 | -118.436969918737873 | -118.436969918737873 | -118.436969662520738 | -118.436969918737873 | -118.436969918737930 | -118.436969662520738 | -118.436969918737930 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp | 11 | 5.0e-09 | -118.44029788929353 | -118.44029788929353 | 2.48788e-09 | 0 | -118.440298183958134 | -118.440297889293532 | -118.440298183958134 | -118.440297889293532 | -118.440298183958134 | -118.440297889293475 | -118.440298183958078 | -118.440297934548994 | -118.440297934548994 | -118.440297889293589 | -118.440297889293390 | -118.440297601975146 | -118.440297889293390 | -118.440298183958078 | -118.440298183958078 | -118.440298183958134 | -118.440297889293532 | -118.440297889293532 | -118.440297889293419 | -118.440297889293419 | -118.440297889293475 | -118.440297889293475 | -118.440297889293532 | -118.440298183958191 | -118.440298183958134 | -118.440298183958134 | -118.440297889293532 | -118.440297889293362 | -118.440297889293419 | -118.440298183958134 | -118.440298183958134 | -118.440297889293475 | -118.440298183958078 | -118.440298183958078 | -118.440297889293447 | -118.440298183958078 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp | 11 | 1.0e-14 | -118.496049653055763 | -118.49604965305574 | 1.43912e-15 | 0 | -118.496049653055763 | -118.496049653055735 | -118.496049653055763 | -118.496049653055678 | -118.496049653055763 | -118.496049653055792 | -118.496049653055763 | -118.496049653055707 | -118.496049653055735 | -118.496049653055564 | -118.496049653055564 | -118.496049653055707 | -118.496049653055621 | -118.496049653055650 | -118.496049653055650 | -118.496049653055707 | -118.496049653055735 | -118.496049653055792 | -118.496049653055735 | -118.496049653055735 | -118.496049653055735 | -118.496049653055735 | -118.496049653055735 | -118.496049653055763 | -118.496049653055763 | -118.496049653055763 | -118.496049653055678 | -118.496049653055678 | -118.496049653055735 | -118.496049653055763 | -118.496049653055763 | -118.496049653055678 | -118.496049653055820 | -118.496049653055820 | -118.496049653055650 | -118.496049653055763 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp | 11 | 1.0e-14 | -118.466826735735538 | -118.46682673573548 | 1.19956e-15 | 0 | -118.466826735735538 | -118.466826735735339 | -118.466826735735538 | -118.466826735735424 | -118.466826735735538 | -118.466826735735481 | -118.466826735735481 | -118.466826735735538 | -118.466826735735538 | -118.466826735735339 | -118.466826735735424 | -118.466826735735538 | -118.466826735735424 | -118.466826735735481 | -118.466826735735538 | -118.466826735735538 | -118.466826735735339 | -118.466826735735509 | -118.466826735735367 | -118.466826735735339 | -118.466826735735339 | -118.466826735735339 | -118.466826735735339 | -118.466826735735538 | -118.466826735735481 | -118.466826735735538 | -118.466826735735339 | -118.466826735735339 | -118.466826735735339 | -118.466826735735481 | -118.466826735735481 | -118.466826735735339 | -118.466826735735481 | -118.466826735735481 | -118.466826735735410 | -118.466826735735481 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp | 11 | 1.0e-14 | -118.436663515106090 | -118.43666351510603 | 1.43984e-15 | 0 | -118.436663515106090 | -118.436663515106147 | -118.436663515106034 | -118.436663515106147 | -118.436663515105920 | -118.436663515106204 | -118.436663515105920 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106204 | -118.436663515105920 | -118.436663515105920 | -118.436663515105920 | -118.436663515106034 | -118.436663515106090 | -118.436663515105977 | -118.436663515106034 | -118.436663515106034 | -118.436663515105977 | -118.436663515105977 | -118.436663515106090 | -118.436663515106034 | -118.436663515106034 | -118.436663515105977 | -118.436663515106090 | -118.436663515106034 | -118.436663515106034 | -118.436663515106034 | -118.436663515106034 | -118.436663515106090 | -118.436663515106034 | -118.436663515106190 | -118.436663515106034 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp | 11 | 1.0e-14 | -118.419914424522517 | -118.41991442452257 | 1.20004e-15 | 0 | -118.419914424522517 | -118.419914424522517 | -118.419914424522517 | -118.419914424522631 | -118.419914424522574 | -118.419914424522631 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522716 | -118.419914424522574 | -118.419914424522659 | -118.419914424522574 | -118.419914424522574 | -118.419914424522517 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522631 | -118.419914424522574 | -118.419914424522574 | -118.419914424522517 | -118.419914424522460 | -118.419914424522517 | -118.419914424522631 | -118.419914424522631 | -118.419914424522574 | -118.419914424522460 | -118.419914424522460 | -118.419914424522574 | -118.419914424522517 | -118.419914424522517 | -118.419914424522631 | -118.419914424522460 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp | 11 | 1.0e-14 | -77.447361627232752 | -77.447361627232738 | 1.8349e-15 | 0 | -77.447361627232752 | -77.447361627232695 | -77.447361627232752 | -77.447361627232681 | -77.447361627232752 | -77.447361627232624 | -77.447361627232738 | -77.447361627232866 | -77.447361627232866 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232681 | -77.447361627232738 | -77.447361627232738 | -77.447361627232766 | -77.447361627232667 | -77.447361627232596 | -77.447361627232652 | -77.447361627232681 | -77.447361627232638 | -77.447361627232652 | -77.447361627232723 | -77.447361627232766 | -77.447361627232738 | -77.447361627232780 | -77.447361627232709 | -77.447361627232738 | -77.447361627232667 | -77.447361627232738 | -77.447361627232738 | -77.447361627232709 | -77.447361627232766 | -77.447361627232780 | -77.447361627232695 | -77.447361627232766 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp | 11 | 1.0e-14 | -77.423550550309457 | -77.423550550309514 | 3.30384e-15 | 0 | -77.423550550309457 | -77.423550550309741 | -77.423550550309429 | -77.423550550309713 | -77.423550550309457 | -77.423550550309713 | -77.423550550309457 | -77.423550550309500 | -77.423550550309514 | -77.423550550309770 | -77.423550550309699 | -77.423550550309457 | -77.423550550309713 | -77.423550550309471 | -77.423550550309443 | -77.423550550309457 | -77.423550550309756 | -77.423550550309727 | -77.423550550309670 | -77.423550550309699 | -77.423550550309685 | -77.423550550309727 | -77.423550550309713 | -77.423550550309443 | -77.423550550309457 | -77.423550550309471 | -77.423550550309699 | -77.423550550309756 | -77.423550550309713 | -77.423550550309457 | -77.423550550309457 | -77.423550550309727 | -77.423550550309457 | -77.423550550309471 | -77.423550550309713 | -77.423550550309457 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp | 11 | 1.0e-14 | -118.496676418722132 | -118.49667641872222 | 2.15867e-15 | 0 | -118.496676418722132 | -118.496676418722160 | -118.496676418722188 | -118.496676418722387 | -118.496676418722075 | -118.496676418722387 | -118.496676418722132 | -118.496676418722188 | -118.496676418722217 | -118.496676418722330 | -118.496676418722274 | -118.496676418722160 | -118.496676418722217 | -118.496676418722245 | -118.496676418722188 | -118.496676418721961 | -118.496676418722444 | -118.496676418722274 | -118.496676418722217 | -118.496676418722330 | -118.496676418722330 | -118.496676418722330 | -118.496676418722387 | -118.496676418722075 | -118.496676418722132 | -118.496676418722132 | -118.496676418722387 | -118.496676418722330 | -118.496676418722330 | -118.496676418722132 | -118.496676418722132 | -118.496676418722387 | -118.496676418722075 | -118.496676418722018 | -118.496676418722473 | -118.496676418722132 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp | 11 | 1.0e-14 | -118.46820095021982 | -118.46820095021974 | 3.83856e-15 | 0 | -118.468200950219966 | -118.468200950219511 | -118.468200950220023 | -118.468200950219483 | -118.468200950220023 | -118.468200950219540 | -118.468200950219966 | -118.468200950219767 | -118.468200950219739 | -118.468200950219568 | -118.468200950219511 | -118.468200950219824 | -118.468200950219455 | -118.468200950219966 | -118.468200950219966 | -118.468200950220023 | -118.468200950219568 | -118.468200950219739 | -118.468200950219511 | -118.468200950219511 | -118.468200950219682 | -118.468200950219625 | -118.468200950219511 | -118.468200950220023 | -118.468200950219909 | -118.468200950220023 | -118.468200950219568 | -118.468200950219511 | -118.468200950219625 | -118.468200950219909 | -118.468200950219909 | -118.468200950219511 | -118.468200950219966 | -118.468200950219966 | -118.468200950219284 | -118.468200950219966 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp | 11 | 1.0e-14 | -77.451043466455289 | -77.451043466455289 | 9.17409e-16 | 0 | -77.451043466455289 | -77.451043466455289 | -77.451043466455317 | -77.451043466455218 | -77.451043466455303 | -77.451043466455232 | -77.451043466455317 | -77.451043466455346 | -77.451043466455360 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455289 | -77.451043466455303 | -77.451043466455289 | -77.451043466455303 | -77.451043466455218 | -77.451043466455246 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455289 | -77.451043466455303 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp | 11 | 1.0e-14 | -77.422933585101291 | -77.422933585101362 | 1.28484e-15 | 0 | -77.422933585101291 | -77.422933585101362 | -77.422933585101291 | -77.422933585101404 | -77.422933585101305 | -77.422933585101362 | -77.422933585101333 | -77.422933585101390 | -77.422933585101390 | -77.422933585101376 | -77.422933585101362 | -77.422933585101376 | -77.422933585101362 | -77.422933585101291 | -77.422933585101291 | -77.422933585101305 | -77.422933585101390 | -77.422933585101461 | -77.422933585101404 | -77.422933585101404 | -77.422933585101362 | -77.422933585101390 | -77.422933585101376 | -77.422933585101291 | -77.422933585101347 | -77.422933585101319 | -77.422933585101347 | -77.422933585101390 | -77.422933585101376 | -77.422933585101347 | -77.422933585101347 | -77.422933585101390 | -77.422933585101276 | -77.422933585101319 | -77.422933585101347 | -77.422933585101291 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp | 11 | 1.0e-14 | -118.508379553618425 | -118.50837955361817 | 2.15846e-15 | 0 | -118.508379553618425 | -118.508379553617999 | -118.508379553618369 | -118.508379553618170 | -118.508379553618425 | -118.508379553617999 | -118.508379553618425 | -118.508379553618227 | -118.508379553618227 | -118.508379553618170 | -118.508379553618170 | -118.508379553618170 | -118.508379553618113 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618227 | -118.508379553618170 | -118.508379553618113 | -118.508379553618113 | -118.508379553618113 | -118.508379553618113 | -118.508379553618113 | -118.508379553618425 | -118.508379553618425 | -118.508379553618369 | -118.508379553618113 | -118.508379553618113 | -118.508379553618170 | -118.508379553618425 | -118.508379553618425 | -118.508379553618170 | -118.508379553618425 | -118.508379553618425 | -118.508379553618155 | -118.508379553618425 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp | 11 | 1.0e-14 | -118.506726020459837 | -118.50672602046006 | 2.87798e-15 | 0 | -118.506726020459837 | -118.506726020460064 | -118.506726020459894 | -118.506726020460292 | -118.506726020459837 | -118.506726020460064 | -118.506726020459894 | -118.506726020459865 | -118.506726020459951 | -118.506726020460121 | -118.506726020460064 | -118.506726020459865 | -118.506726020460064 | -118.506726020459837 | -118.506726020459780 | -118.506726020459780 | -118.506726020460349 | -118.506726020460178 | -118.506726020460292 | -118.506726020460292 | -118.506726020460235 | -118.506726020460292 | -118.506726020460292 | -118.506726020459780 | -118.506726020459780 | -118.506726020459837 | -118.506726020460292 | -118.506726020460292 | -118.506726020460292 | -118.506726020459780 | -118.506726020459780 | -118.506726020460292 | -118.506726020459780 | -118.506726020459837 | -118.506726020460405 | -118.506726020459837 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp | 11 | 1.0e-14 | -77.451036422535751 | -77.451036422535879 | 1.83482e-15 | 0 | -77.451036422535751 | -77.451036422535935 | -77.451036422535736 | -77.451036422535907 | -77.451036422535751 | -77.451036422535893 | -77.451036422535751 | -77.451036422535807 | -77.451036422535807 | -77.451036422535907 | -77.451036422535879 | -77.451036422535793 | -77.451036422535879 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535893 | -77.451036422535907 | -77.451036422535893 | -77.451036422535893 | -77.451036422535893 | -77.451036422535893 | -77.451036422535893 | -77.451036422535751 | -77.451036422535765 | -77.451036422535765 | -77.451036422535893 | -77.451036422535893 | -77.451036422535879 | -77.451036422535765 | -77.451036422535765 | -77.451036422535893 | -77.451036422535765 | -77.451036422535765 | -77.451036422535893 | -77.451036422535765 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp | 11 | 1.0e-14 | -77.426818554410275 | -77.426818554410261 | 1.10124e-15 | 0 | -77.426818554410275 | -77.426818554410247 | -77.426818554410289 | -77.426818554410232 | -77.426818554410261 | -77.426818554410275 | -77.426818554410261 | -77.426818554410190 | -77.426818554410204 | -77.426818554410247 | -77.426818554410232 | -77.426818554410175 | -77.426818554410232 | -77.426818554410275 | -77.426818554410275 | -77.426818554410275 | -77.426818554410232 | -77.426818554410261 | -77.426818554410232 | -77.426818554410232 | -77.426818554410232 | -77.426818554410232 | -77.426818554410247 | -77.426818554410275 | -77.426818554410275 | -77.426818554410275 | -77.426818554410247 | -77.426818554410261 | -77.426818554410232 | -77.426818554410275 | -77.426818554410275 | -77.426818554410247 | -77.426818554410289 | -77.426818554410289 | -77.426818554410247 | -77.426818554410275 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp | 11 | 1.0e-14 | -77.401271299843842 | -77.401271299843842 | 9.17999e-16 | 0 | -77.401271299843842 | -77.401271299843856 | -77.401271299843842 | -77.401271299843870 | -77.401271299843827 | -77.401271299843870 | -77.401271299843827 | -77.401271299843799 | -77.401271299843785 | -77.401271299843856 | -77.401271299843842 | -77.401271299843813 | -77.401271299843870 | -77.401271299843827 | -77.401271299843813 | -77.401271299843813 | -77.401271299843856 | -77.401271299843870 | -77.401271299843856 | -77.401271299843856 | -77.401271299843842 | -77.401271299843856 | -77.401271299843870 | -77.401271299843842 | -77.401271299843842 | -77.401271299843813 | -77.401271299843842 | -77.401271299843884 | -77.401271299843856 | -77.401271299843842 | -77.401271299843842 | -77.401271299843884 | -77.401271299843827 | -77.401271299843827 | -77.401271299843913 | -77.401271299843827 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp | 11 | 1.0e-14 | -77.384189078997920 | -77.384189078997892 | 7.34561e-16 | 0 | -77.384189078997920 | -77.384189078997835 | -77.384189078997892 | -77.384189078997878 | -77.384189078997920 | -77.384189078997878 | -77.384189078997892 | -77.384189078997892 | -77.384189078997906 | -77.384189078997835 | -77.384189078997835 | -77.384189078997892 | -77.384189078997863 | -77.384189078997920 | -77.384189078997935 | -77.384189078997935 | -77.384189078997849 | -77.384189078997835 | -77.384189078997849 | -77.384189078997849 | -77.384189078997835 | -77.384189078997849 | -77.384189078997892 | -77.384189078997920 | -77.384189078997935 | -77.384189078997920 | -77.384189078997835 | -77.384189078997906 | -77.384189078997835 | -77.384189078997935 | -77.384189078997935 | -77.384189078997892 | -77.384189078997935 | -77.384189078997949 | -77.384189078997892 | -77.384189078997920 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp | 11 | 5.0e-13 | -77.223324647986928 | -77.223324647991376 | 4.02458e-13 | 0 | -77.223324647984967 | -77.223324647984967 | -77.223324647984981 | -77.223324647985493 | -77.223324647985564 | -77.223324647985550 | -77.223324647985564 | -77.223324647985748 | -77.223324647985748 | -77.223324647987056 | -77.223324647992939 | -77.223324647992996 | -77.223324647992982 | -77.223324647992982 | -77.223324647992825 | -77.223324647988207 | -77.223324647991376 | -77.223324647991433 | -77.223324648001451 | -77.223324647995867 | -77.223324647986004 | -77.223324647991291 | -77.223324647991177 | -77.223324647984967 | -77.223324648008088 | -77.223324648008102 | -77.223324647984896 | -77.223324648008060 | -77.223324647987070 | -77.223324648008088 | -77.223324648008088 | -77.223324647984782 | -77.223324648011953 | -77.223324648011953 | -77.223324648022455 | -77.223324648008287 | Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | 11 | 1.0e-14 | -77.461096482420359 | -77.461096482420359 | 7.33832e-16 | 0 | -77.461096482420359 | -77.461096482420373 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420302 | -77.461096482420345 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420345 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420331 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | -77.461096482422946 | -77.461096482420373 | 4.45803e-14 | 0 | -77.461096482423017 | -77.461096482420359 | -77.461096482422960 | -77.461096482420359 | -77.461096482423017 | -77.461096482420373 | -77.461096482422974 | -77.461096482423827 | -77.461096482423827 | -77.461096482420359 | -77.461096482420359 | -77.461096482423628 | -77.461096482420373 | -77.461096482422946 | -77.461096482423017 | -77.461096482423017 | -77.461096482420359 | -77.461096482420260 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482423017 | -77.461096482423017 | -77.461096482422974 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482423017 | -77.461096482423017 | -77.461096482420359 | -77.461096482423017 | -77.461096482423017 | -77.461096482420359 | -77.461096482423017 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp | 11 | 2.0e-13 | -118.53015882785337 | -118.53015882784567 | 6.92978e-14 | 0 | -118.530158827853711 | -118.530158827845327 | -118.530158827853825 | -118.530158827844645 | -118.530158827853882 | -118.530158827845668 | -118.530158827853711 | -118.530158827853029 | -118.530158827853029 | -118.530158827844645 | -118.530158827844645 | -118.530158827852972 | -118.530158827844986 | -118.530158827853711 | -118.530158827853654 | -118.530158827853768 | -118.530158827844872 | -118.530158827845554 | -118.530158827844758 | -118.530158827844417 | -118.530158827844417 | -118.530158827844701 | -118.530158827844758 | -118.530158827853711 | -118.530158827853654 | -118.530158827853711 | -118.530158827844758 | -118.530158827844645 | -118.530158827844815 | -118.530158827853654 | -118.530158827853654 | -118.530158827844758 | -118.530158827853825 | -118.530158827853768 | -118.530158827844375 | -118.530158827853597 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp | 11 | 1.0e-11 | -118.530158827850585 | -118.53015882785161 | 7.55322e-14 | 0 | -118.530158827850585 | -118.530158827851182 | -118.530158827852347 | -118.530158827852489 | -118.530158827851153 | -118.530158827853057 | -118.530158827848368 | -118.530158827852290 | -118.530158827852404 | -118.530158827849760 | -118.530158827852091 | -118.530158827851608 | -118.530158827853057 | -118.530158827850357 | -118.530158827851437 | -118.530158827849903 | -118.530158827849306 | -118.530158827851807 | -118.530158827849874 | -118.530158827842655 | -118.530158827842655 | -118.530158827849874 | -118.530158827849874 | -118.530158827850585 | -118.530158827851665 | -118.530158827852233 | -118.530158827851920 | -118.530158827852546 | -118.530158827850386 | -118.530158827851665 | -118.530158827851665 | -118.530158827851920 | -118.530158827852347 | -118.530158827852347 | -118.530158827849064 | -118.530158827851665 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp | 11 | 3.0e-14 | -118.530158827854791 | -118.53015882785513 | 4.31612e-15 | 0 | -118.530158827854791 | -118.530158827855161 | -118.530158827854621 | -118.530158827855445 | -118.530158827854819 | -118.530158827854848 | -118.530158827854734 | -118.530158827855615 | -118.530158827855587 | -118.530158827855217 | -118.530158827855217 | -118.530158827855246 | -118.530158827855132 | -118.530158827854621 | -118.530158827854677 | -118.530158827855018 | -118.530158827854905 | -118.530158827855388 | -118.530158827855445 | -118.530158827855331 | -118.530158827855331 | -118.530158827855445 | -118.530158827855445 | -118.530158827854791 | -118.530158827854990 | -118.530158827854819 | -118.530158827855473 | -118.530158827855644 | -118.530158827855502 | -118.530158827854990 | -118.530158827854990 | -118.530158827855331 | -118.530158827854962 | -118.530158827854962 | -118.530158827854919 | -118.530158827854990 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | 11 | 1.0e-14 | -77.461096432231159 | -77.461096432231216 | 1.10075e-15 | 0 | -77.461096432231159 | -77.461096432231273 | -77.461096432231159 | -77.461096432231216 | -77.461096432231159 | -77.461096432231273 | -77.461096432231159 | -77.461096432231301 | -77.461096432231301 | -77.461096432231216 | -77.461096432231230 | -77.461096432231301 | -77.461096432231244 | -77.461096432231145 | -77.461096432231159 | -77.461096432231173 | -77.461096432231230 | -77.461096432231273 | -77.461096432231230 | -77.461096432231230 | -77.461096432231216 | -77.461096432231230 | -77.461096432231230 | -77.461096432231159 | -77.461096432231173 | -77.461096432231173 | -77.461096432231216 | -77.461096432231230 | -77.461096432231230 | -77.461096432231173 | -77.461096432231173 | -77.461096432231216 | -77.461096432231173 | -77.461096432231173 | -77.461096432231230 | -77.461096432231173 | Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | 11 | 1.0e-14 | -77.448416774070523 | -77.448416774070523 | 6.60557e-15 | 0 | -77.448416774070552 | -77.448416774070509 | -77.448416774070523 | -77.448416774070637 | -77.448416774070679 | -77.448416774070751 | -77.448416774070665 | -77.448416774070878 | -77.448416774070878 | -77.448416774070438 | -77.448416774070452 | -77.448416774070864 | -77.448416774070495 | -77.448416774070509 | -77.448416774070552 | -77.448416774070523 | -77.448416774070424 | -77.448416774070409 | -77.448416774070438 | -77.448416774070040 | -77.448416774070012 | -77.448416774070026 | -77.448416774070026 | -77.448416774070552 | -77.448416774070779 | -77.448416774070751 | -77.448416774070466 | -77.448416774070040 | -77.448416774070466 | -77.448416774070779 | -77.448416774070779 | -77.448416774070466 | -77.448416774070580 | -77.448416774070566 | -77.448416774070040 | -77.448416774070793 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | 11 | 1.0e-13 | -77.448416774069074 | -77.448416774068605 | 3.30278e-14 | 0 | -77.448416774069074 | -77.448416774069116 | -77.448416774069074 | -77.448416774067127 | -77.448416774067780 | -77.448416774068335 | -77.448416774069031 | -77.448416774067582 | -77.448416774068605 | -77.448416774069457 | -77.448416774069457 | -77.448416774068761 | -77.448416774067468 | -77.448416774068150 | -77.448416774068164 | -77.448416774068150 | -77.448416774068875 | -77.448416774068605 | -77.448416774068875 | -77.448416774068875 | -77.448416774068647 | -77.448416774068875 | -77.448416774068875 | -77.448416774069074 | -77.448416774068605 | -77.448416774069074 | -77.448416774068050 | -77.448416774066047 | -77.448416774069457 | -77.448416774068605 | -77.448416774068605 | -77.448416774069457 | -77.448416774068605 | -77.448416774068605 | -77.448416774069017 | -77.448416774068605 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | 11 | 1.0e-14 | -77.448416774070864 | -77.448416774070878 | 4.03674e-15 | 0 | -77.448416774070651 | -77.448416774070921 | -77.448416774070651 | -77.448416774070978 | -77.448416774070608 | -77.448416774070878 | -77.448416774070608 | -77.448416774070708 | -77.448416774070694 | -77.448416774071021 | -77.448416774070907 | -77.448416774070793 | -77.448416774070907 | -77.448416774070651 | -77.448416774070623 | -77.448416774070623 | -77.448416774071006 | -77.448416774070907 | -77.448416774071006 | -77.448416774071006 | -77.448416774071077 | -77.448416774071006 | -77.448416774070992 | -77.448416774070651 | -77.448416774070566 | -77.448416774070594 | -77.448416774070964 | -77.448416774070978 | -77.448416774070935 | -77.448416774070566 | -77.448416774070566 | -77.448416774070992 | -77.448416774070566 | -77.448416774070566 | -77.448416774070964 | -77.448416774070594 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | 11 | 1.0e-14 | -77.447361627232752 | -77.447361627232738 | 1.46792e-15 | 0 | -77.447361627232752 | -77.447361627232709 | -77.447361627232752 | -77.447361627232681 | -77.447361627232752 | -77.447361627232667 | -77.447361627232780 | -77.447361627232851 | -77.447361627232851 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232638 | -77.447361627232738 | -77.447361627232738 | -77.447361627232766 | -77.447361627232667 | -77.447361627232667 | -77.447361627232652 | -77.447361627232681 | -77.447361627232638 | -77.447361627232652 | -77.447361627232723 | -77.447361627232766 | -77.447361627232738 | -77.447361627232752 | -77.447361627232709 | -77.447361627232738 | -77.447361627232667 | -77.447361627232738 | -77.447361627232738 | -77.447361627232709 | -77.447361627232766 | -77.447361627232780 | -77.447361627232695 | -77.447361627232766 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | 11 | 1.0e-14 | -118.468476040377197 | -118.4684760403772 | 1.19955e-15 | 0 | -118.468476040377197 | -118.468476040377226 | -118.468476040377197 | -118.468476040377169 | -118.468476040377197 | -118.468476040377226 | -118.468476040377141 | -118.468476040377197 | -118.468476040377197 | -118.468476040377169 | -118.468476040377169 | -118.468476040377141 | -118.468476040377226 | -118.468476040377141 | -118.468476040377197 | -118.468476040377197 | -118.468476040377283 | -118.468476040377169 | -118.468476040377283 | -118.468476040377283 | -118.468476040377340 | -118.468476040377340 | -118.468476040377283 | -118.468476040377254 | -118.468476040377254 | -118.468476040377197 | -118.468476040377226 | -118.468476040377283 | -118.468476040377340 | -118.468476040377254 | -118.468476040377254 | -118.468476040377226 | -118.468476040377197 | -118.468476040377197 | -118.468476040377254 | -118.468476040377197 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | 11 | 1.0e-14 | -77.400614122543701 | -77.400614122543729 | 1.10161e-15 | 0 | -77.400614122543701 | -77.400614122543786 | -77.400614122543686 | -77.400614122543729 | -77.400614122543729 | -77.400614122543772 | -77.400614122543729 | -77.400614122543686 | -77.400614122543658 | -77.400614122543786 | -77.400614122543701 | -77.400614122543644 | -77.400614122543729 | -77.400614122543729 | -77.400614122543729 | -77.400614122543729 | -77.400614122543729 | -77.400614122543786 | -77.400614122543772 | -77.400614122543757 | -77.400614122543743 | -77.400614122543786 | -77.400614122543743 | -77.400614122543715 | -77.400614122543772 | -77.400614122543701 | -77.400614122543757 | -77.400614122543757 | -77.400614122543800 | -77.400614122543772 | -77.400614122543772 | -77.400614122543686 | -77.400614122543701 | -77.400614122543715 | -77.400614122543772 | -77.400614122543772 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | 11 | 1.0e-14 | -77.451043466455289 | -77.451043466455289 | 9.17409e-16 | 0 | -77.451043466455289 | -77.451043466455246 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | -77.451043466455246 | -77.451043466455317 | -77.451043466455360 | -77.451043466455360 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455303 | -77.451043466455303 | -77.451043466455289 | -77.451043466455303 | -77.451043466455218 | -77.451043466455260 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455289 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455218 | -77.451043466455218 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | 11 | 1.0e-14 | -118.461799043114780 | -118.46179904311504 | 3.119e-15 | 0 | -118.461799043114780 | -118.461799043115036 | -118.461799043114723 | -118.461799043115093 | -118.461799043114752 | -118.461799043115150 | -118.461799043114752 | -118.461799043114723 | -118.461799043114667 | -118.461799043115036 | -118.461799043115064 | -118.461799043114752 | -118.461799043115064 | -118.461799043114752 | -118.461799043114695 | -118.461799043114667 | -118.461799043115036 | -118.461799043115093 | -118.461799043115036 | -118.461799043115036 | -118.461799043115036 | -118.461799043115036 | -118.461799043115036 | -118.461799043114780 | -118.461799043114809 | -118.461799043114809 | -118.461799043115036 | -118.461799043115036 | -118.461799043115036 | -118.461799043114809 | -118.461799043114809 | -118.461799043115036 | -118.461799043114809 | -118.461799043114809 | -118.461799043115136 | -118.461799043114809 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | 11 | 1.0e-14 | -77.400354384089582 | -77.400354384089667 | 1.46882e-15 | 0 | -77.400354384089582 | -77.400354384089752 | -77.400354384089553 | -77.400354384089695 | -77.400354384089610 | -77.400354384089724 | -77.400354384089567 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089695 | -77.400354384089610 | -77.400354384089638 | -77.400354384089638 | -77.400354384089695 | -77.400354384089752 | -77.400354384089695 | -77.400354384089695 | -77.400354384089695 | -77.400354384089695 | -77.400354384089738 | -77.400354384089582 | -77.400354384089610 | -77.400354384089567 | -77.400354384089709 | -77.400354384089752 | -77.400354384089695 | -77.400354384089610 | -77.400354384089610 | -77.400354384089724 | -77.400354384089624 | -77.400354384089624 | -77.400354384089766 | -77.400354384089610 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp | 11 | 1.0e-14 | -77.451036391549238 | -77.451036391549238 | 9.17409e-16 | 0 | -77.451036391549238 | -77.451036391549223 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549167 | -77.451036391549195 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549280 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp | 11 | 1.0e-14 | -118.463066793266336 | -118.46306679326634 | 1.91936e-15 | 0 | -118.463066793266336 | -118.463066793266449 | -118.463066793266279 | -118.463066793266449 | -118.463066793266279 | -118.463066793266506 | -118.463066793266279 | -118.463066793266307 | -118.463066793266307 | -118.463066793266279 | -118.463066793266336 | -118.463066793266250 | -118.463066793266336 | -118.463066793266336 | -118.463066793266336 | -118.463066793266279 | -118.463066793266449 | -118.463066793266563 | -118.463066793266449 | -118.463066793266449 | -118.463066793266449 | -118.463066793266449 | -118.463066793266506 | -118.463066793266336 | -118.463066793266279 | -118.463066793266279 | -118.463066793266449 | -118.463066793266449 | -118.463066793266449 | -118.463066793266279 | -118.463066793266279 | -118.463066793266393 | -118.463066793266336 | -118.463066793266336 | -118.463066793266478 | -118.463066793266336 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | 11 | 1.0e-14 | -77.402157165972909 | -77.402157165972937 | 1.10159e-15 | 0 | -77.402157165972909 | -77.402157165972966 | -77.402157165972909 | -77.402157165972980 | -77.402157165972937 | -77.402157165972994 | -77.402157165972909 | -77.402157165972881 | -77.402157165972881 | -77.402157165972952 | -77.402157165972937 | -77.402157165972852 | -77.402157165972980 | -77.402157165972866 | -77.402157165972881 | -77.402157165972923 | -77.402157165972966 | -77.402157165972937 | -77.402157165972966 | -77.402157165972966 | -77.402157165972966 | -77.402157165972966 | -77.402157165972966 | -77.402157165972909 | -77.402157165972923 | -77.402157165972937 | -77.402157165972966 | -77.402157165972966 | -77.402157165972952 | -77.402157165972923 | -77.402157165972923 | -77.402157165972966 | -77.402157165972923 | -77.402157165972923 | -77.402157165972994 | -77.402157165972923 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp | 11 | 1.0e-14 | -77.451036391549238 | -77.451036391549238 | 9.17409e-16 | 0 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549295 | -77.451036391549223 | -77.451036391549167 | -77.451036391549195 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp | 11 | 1.0e-14 | -118.463067373915493 | -118.46306737391515 | 3.59881e-15 | 0 | -118.463067373915493 | -118.463067373915152 | -118.463067373915550 | -118.463067373915095 | -118.463067373915578 | -118.463067373915152 | -118.463067373915578 | -118.463067373915464 | -118.463067373915521 | -118.463067373915038 | -118.463067373915095 | -118.463067373915464 | -118.463067373915152 | -118.463067373915464 | -118.463067373915464 | -118.463067373915493 | -118.463067373915010 | -118.463067373915067 | -118.463067373915038 | -118.463067373915010 | -118.463067373915067 | -118.463067373915010 | -118.463067373915067 | -118.463067373915493 | -118.463067373915464 | -118.463067373915464 | -118.463067373915095 | -118.463067373915010 | -118.463067373915038 | -118.463067373915464 | -118.463067373915464 | -118.463067373915095 | -118.463067373915521 | -118.463067373915464 | -118.463067373915152 | -118.463067373915464 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | 11 | 1.0e-14 | -77.402162598499288 | -77.402162598499288 | 1.83598e-15 | 0 | -77.402162598499288 | -77.402162598499146 | -77.402162598499288 | -77.402162598499260 | -77.402162598499316 | -77.402162598499189 | -77.402162598499331 | -77.402162598499189 | -77.402162598499217 | -77.402162598499288 | -77.402162598499288 | -77.402162598499217 | -77.402162598499302 | -77.402162598499316 | -77.402162598499316 | -77.402162598499316 | -77.402162598499260 | -77.402162598499288 | -77.402162598499245 | -77.402162598499260 | -77.402162598499274 | -77.402162598499245 | -77.402162598499274 | -77.402162598499288 | -77.402162598499288 | -77.402162598499345 | -77.402162598499245 | -77.402162598499288 | -77.402162598499260 | -77.402162598499288 | -77.402162598499288 | -77.402162598499260 | -77.402162598499288 | -77.402162598499288 | -77.402162598499288 | -77.402162598499288 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | ||||
| Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | 11 | 1.0e-14 | -118.471207246616927 | -118.47120724661698 | 2.39904e-15 | 0 | -118.471207246616927 | -118.471207246616984 | -118.471207246616871 | -118.471207246617155 | -118.471207246616984 | -118.471207246617041 | -118.471207246616927 | -118.471207246616899 | -118.471207246616899 | -118.471207246617269 | -118.471207246617155 | -118.471207246616871 | -118.471207246616927 | -118.471207246616899 | -118.471207246616956 | -118.471207246616984 | -118.471207246617098 | -118.471207246616927 | -118.471207246617155 | -118.471207246617098 | -118.471207246617098 | -118.471207246617098 | -118.471207246617098 | -118.471207246616927 | -118.471207246616984 | -118.471207246616927 | -118.471207246617098 | -118.471207246617098 | -118.471207246617155 | -118.471207246616984 | -118.471207246616984 | -118.471207246617212 | -118.471207246616927 | -118.471207246616927 | -118.471207246617141 | -118.471207246616984 | Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | ||||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | 54 | 1.0e-14 | 0.021386 | 0.021385999999999999 | 0 | 0 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | 0.021386 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | ||||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | 54 | 1.0e-14 | 0.041076 | 0.041076000000000001 | 0 | 0 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | ||||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | 44 | 1.0e-14 | 0.017655 | 0.017655000000000001 | 0 | 0 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | ||||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | 43 | 1.0e-14 | 0.008410 | 0.0084100000000000008 | 0 | 0 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | ||||
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | -619.588154772236749 | -619.58815477223504 | 2.42204e-14 | 0 | -619.588154772236749 | -619.588154772229700 | -619.588154772237544 | -619.588154772227767 | -619.588154772235612 | -619.588154772226744 | -619.588154772238568 | -619.588154772237544 | -619.588154772237431 | -619.588154772226403 | -619.588154772227995 | -619.588154772250050 | -619.588154772226972 | -619.588154772237203 | -619.588154772235043 | -619.588154772235953 | -619.588154772227995 | -619.588154772230610 | -619.588154772227995 | -619.588154772227995 | -619.588154772226176 | -619.588154772227995 | -619.588154772226517 | -619.588154772236749 | -619.588154772237431 | -619.588154772237090 | -619.588154772227767 | -619.588154772228108 | -619.588154772226517 | -619.588154772237431 | -619.588154772237431 | -619.588154772225607 | -619.588154772237431 | -619.588154772236749 | -619.588154772229814 | -619.588154772237431 | Fist/regtest-7-2/UO2-4x4x4-fixd.inp | ||||
| Fist/regtest-7-2/UO2-switch2binary_restart-1.inp | 11 | 1.0e-14 | -77.426302152735047 | -77.426302152735047 | 9.17702e-16 | 0 | -77.426302152735047 | -77.426302152734976 | -77.426302152735047 | -77.426302152735062 | -77.426302152735033 | -77.426302152735005 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | -77.426302152735005 | -77.426302152734976 | -77.426302152735047 | -77.426302152735033 | -77.426302152735047 | -77.426302152735047 | -77.426302152735019 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | Fist/regtest-7-2/UO2-switch2binary_restart-1.inp | ||||
| Fist/regtest-7-2/UO2-switch2binary_restart-2.inp | 11 | 1.0e-14 | -77.379440574247923 | -77.379440574247965 | 2.02017e-15 | 0 | -77.379440574247923 | -77.379440574248122 | -77.379440574247909 | -77.379440574248093 | -77.379440574247937 | -77.379440574248108 | -77.379440574247909 | -77.379440574247951 | -77.379440574247965 | -77.379440574248079 | -77.379440574248108 | -77.379440574247951 | -77.379440574248122 | -77.379440574247909 | -77.379440574247937 | -77.379440574247951 | -77.379440574248093 | -77.379440574248093 | -77.379440574248093 | -77.379440574248093 | -77.379440574248079 | -77.379440574248093 | -77.379440574248079 | -77.379440574247923 | -77.379440574247965 | -77.379440574247937 | -77.379440574248093 | -77.379440574248093 | -77.379440574248079 | -77.379440574247965 | -77.379440574247965 | -77.379440574248079 | -77.379440574247965 | -77.379440574247965 | -77.379440574248122 | -77.379440574247965 | Fist/regtest-7-2/UO2-switch2binary_restart-2.inp | ||||
| Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | 11 | 1.0e-14 | -77.372160495540030 | -77.37216049554003 | 1.46935e-15 | 0 | -77.372160495540030 | -77.372160495540030 | -77.372160495540030 | -77.372160495539958 | -77.372160495540072 | -77.372160495540001 | -77.372160495540044 | -77.372160495540072 | -77.372160495540072 | -77.372160495540015 | -77.372160495540044 | -77.372160495540044 | -77.372160495540001 | -77.372160495540030 | -77.372160495540015 | -77.372160495540058 | -77.372160495540030 | -77.372160495540143 | -77.372160495540030 | -77.372160495540030 | -77.372160495540030 | -77.372160495540030 | -77.372160495539944 | -77.372160495540030 | -77.372160495540086 | -77.372160495540058 | -77.372160495540030 | -77.372160495539930 | -77.372160495540030 | -77.372160495540086 | -77.372160495540086 | -77.372160495539944 | -77.372160495540086 | -77.372160495540086 | -77.372160495539944 | -77.372160495540115 | Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | ||||
| Fist/regtest-8/G87.inp | 2 | 1.0e-14 | -0.145433971013E+01 | -1.45433971013 | 0 | 0 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | Fist/regtest-8/G87.inp | |
| Fist/regtest-8/G87_2.inp | 2 | 1.0e-14 | -0.145433971013E+01 | -1.45433971013 | 0 | 0 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | Fist/regtest-8/G87_2.inp | |
| Fist/regtest-8/G96.inp | 2 | 1.0e-14 | -0.136974966200E+01 | -1.369749662 | 0 | 0 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | Fist/regtest-8/G96.inp | |
| Fist/regtest-8/G96_ei_scale.inp | 2 | 1.0e-14 | -0.145768067252E+01 | -1.45768067252 | 0 | 0 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | Fist/regtest-8/G96_ei_scale.inp | |
| Fist/regtest-8/water.inp | 2 | 9.0e-12 | -2.17671791223e-05 | -2.17671791223e-05 | 4.59411e-12 | 0 | -0.217671791224E-04 | -0.217671791224E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | Fist/regtest-8/water.inp | |
| Fist/regtest-8/water_2.inp | 2 | 1.0e-14 | 0.210987116850E-02 | 0.0021098711685000001 | 0 | 0 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | Fist/regtest-8/water_2.inp | |
| Fist/regtest-8/water_vel.inp | 2 | 6.0e-12 | 0.000326955141886 | 0.000326955141886 | 3.05857e-12 | 0 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | Fist/regtest-8/water_vel.inp | |
| Fist/regtest-9/H2O-32_NPT_CVSR.inp | 2 | 1.0e-14 | -0.599486060226E+00 | -0.59948606022600004 | 0 | 0 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | Fist/regtest-9/H2O-32_NPT_CVSR.inp | |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp | 2 | 1.0e-14 | -0.598703932963E+00 | -0.59870393296299995 | 0 | 0 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp | |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp | 2 | 1.0e-14 | -0.609158139561E+00 | -0.60915813956099996 | 0 | 0 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp | |
| Fist/regtest-9/H2O-32_NPT_CVSR_R.inp | 2 | 1.0e-14 | -0.603458129778E+00 | -0.60345812977799995 | 0 | 0 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_R.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp | 2 | 1.0e-14 | -0.606158760439E+00 | -0.60615876043899997 | 0 | 0 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp | 2 | 1.0e-14 | -0.594494369558E+00 | -0.59449436955799995 | 0 | 0 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp | 2 | 1.0e-14 | -0.594494370364E+00 | -0.59449437036399999 | 0 | 0 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp | 2 | 1.0e-14 | -0.441280362084E+00 | -0.44128036208400001 | 0 | 0 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp | 2 | 1.0e-14 | -0.403115665698E+00 | -0.403115665698 | 0 | 0 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp | 2 | 1.0e-14 | -0.403115665698E+00 | -0.403115665698 | 0 | 0 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp | 2 | 1.0e-14 | -0.608903932690E+00 | -0.60890393268999998 | 0 | 0 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp | 2 | 1.0e-14 | -0.606477300601E+00 | -0.60647730060100002 | 0 | 0 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp | |
| Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp | 2 | 1.0e-14 | -0.606477301121E+00 | -0.60647730112099996 | 0 | 0 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp | 11 | 1.0e-14 | -0.041088956064663 | -0.041088956064663 | 0 | 0 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp | 11 | 1.0e-14 | -0.047447252649433 | -0.047447252649433003 | 0 | 0 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp | 11 | 1.0e-14 | -0.057521492659697 | -0.057521492659696999 | 0 | 0 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp | 11 | 1.0e-14 | -0.063879789065085 | -0.063879789065084999 | 0 | 0 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp | 11 | 1.0e-14 | -0.025787659679435 | -0.025787659679434999 | 0 | 0 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp | 11 | 1.0e-14 | -0.032141340839903 | -0.032141340839902999 | 0 | 0 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp | |
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| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp | 11 | 1.0e-14 | -0.048573877255555 | -0.048573877255555002 | 0 | 0 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | -0.048573877255555 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp | 11 | 1.0e-14 | -0.023142340851516 | -0.023142340851516001 | 0 | 0 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp | 11 | 1.0e-14 | -0.029492689748857 | -0.029492689748857 | 0 | 0 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp | 11 | 1.0e-14 | -0.039574877446549 | -0.039574877446549001 | 0 | 0 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp | 11 | 1.0e-14 | -0.045925226164509 | -0.045925226164509003 | 0 | 0 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp | 11 | 1.0e-14 | -0.023056350669822 | -0.023056350669822 | 0 | 0 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp | 11 | 1.0e-14 | -0.029406554051603 | -0.029406554051603001 | 0 | 0 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp | 11 | 1.0e-14 | -0.039488887264855 | -0.039488887264854999 | 0 | 0 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp | 11 | 1.0e-14 | -0.045839090467255 | -0.045839090467254998 | 0 | 0 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp | 11 | 1.0e-14 | -0.027340872855647 | -0.027340872855647 | 0 | 0 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp | 11 | 1.0e-14 | -0.031582460516117 | -0.031582460516117003 | 0 | 0 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp | 11 | 1.0e-14 | -0.031580322453294 | -0.031580322453294001 | 0 | 0 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp | 11 | 1.0e-14 | -0.035821910024322 | -0.035821910024322001 | 0 | 0 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp | 11 | 1.0e-14 | -0.012039576470418 | -0.012039576470417999 | 0 | 0 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp | 11 | 1.0e-14 | -0.016276548706587 | -0.016276548706586999 | 0 | 0 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp | 11 | 1.0e-14 | -0.016279026068066 | -0.016279026068065999 | 0 | 0 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp | 11 | 1.0e-14 | -0.020515998214792 | -0.020515998214792001 | 0 | 0 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp | 11 | 1.0e-14 | -0.009394257642499 | -0.0093942576424989998 | 0 | 0 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp | |
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| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp | 11 | 1.0e-14 | -0.013633707240146 | -0.013633707240146 | 0 | 0 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | -0.013633707240146 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp | |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp | 11 | 1.0e-14 | -0.017867347123746 | -0.017867347123746002 | 0 | 0 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 | -0.017867347123746 |