| Total number of test-cases | 3084 | 100.0% |
| Tests which require flags | 466 | 15.1% |
| Numeric tests, ie. type ≠ 0 | 2678 | 86.8% |
| Numeric tests with fixed reference | 2659 | 86.2% |
| Numeric tests with tolerance ≤ 10-14 | 1021 | 33.1% |
| Numeric tests with tolerance ≤ 10-13 | 1463 | 47.4% |
| Numeric tests with tolerance ≤ 10-12 | 1905 | 61.8% |
| Numeric tests with tolerance ≤ 10-11 | 2054 | 66.6% |
| Numeric tests with tolerance ≤ 10-10 | 2172 | 70.4% |
Click on table header to sort by column.
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 1 #skipped: 12 |
Linux-x86-64-gfortran.ssmp #failed: 3 #skipped: 73 |
Linux-x86-64-gfortran.psmp #failed: 1 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 3 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 0 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 3 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 0 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp #failed: 2 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp #failed: 2 #skipped: 70 |
epcc-x86-64-intel.sdbg #failed: 3 #skipped: 73 |
epcc-x86-64-intel.sopt #failed: 3 #skipped: 73 |
epcc-x86-64-intel.popt #failed: 9 #skipped: 19 |
epcc-x86-64-intel.ssmp #failed: 4 #skipped: 73 |
epcc-x86-64-intel.psmp #failed: 5 #skipped: 19 |
iceberg.popt #failed: 5 #skipped: 94 |
IBM-BGQ-MPI.popt #failed: 11 #skipped: 111 |
Darwin-IntelMacintosh-gfortran.sopt #failed: 0 #skipped: 2672 |
Darwin-IntelMacintosh-gfortran.ssmp #failed: 0 #skipped: 2672 |
Current Toolchain (pdbg) #failed: 1 #skipped: 9 |
Current Toolchain (popt) #failed: 7 #skipped: 8 |
Current Toolchain (psmp) #failed: 6 #skipped: 8 |
Current Toolchain (sdbg) #failed: 3 #skipped: 72 |
Current Toolchain (sopt) #failed: 12 #skipped: 72 |
Current Toolchain (ssmp) #failed: 12 #skipped: 72 |
Minimal arch-file (sdbg) #failed: 3 #skipped: 431 |
Farming (popt) #failed: 6 #skipped: 25 |
Linux-x86-64-valgrind.sdbg #failed: 12 #skipped: 72 |
CRAY-XC40-cce.popt #failed: 5 #skipped: 513 |
Linux-x86-64-intel.ssmp, v17.0.1.132 #failed: 3 #skipped: 184 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 0 #skipped: 134 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 1 #skipped: 12 |
Linux-x86-64-gfortran.ssmp #failed: 3 #skipped: 73 |
Linux-x86-64-gfortran.psmp #failed: 1 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 3 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 0 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 3 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 0 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp #failed: 2 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp #failed: 2 #skipped: 70 |
epcc-x86-64-intel.sdbg #failed: 3 #skipped: 73 |
epcc-x86-64-intel.sopt #failed: 3 #skipped: 73 |
epcc-x86-64-intel.popt #failed: 9 #skipped: 19 |
epcc-x86-64-intel.ssmp #failed: 4 #skipped: 73 |
epcc-x86-64-intel.psmp #failed: 5 #skipped: 19 |
iceberg.popt #failed: 5 #skipped: 94 |
IBM-BGQ-MPI.popt #failed: 11 #skipped: 111 |
Darwin-IntelMacintosh-gfortran.sopt #failed: 0 #skipped: 2672 |
Darwin-IntelMacintosh-gfortran.ssmp #failed: 0 #skipped: 2672 |
Current Toolchain (pdbg) #failed: 1 #skipped: 9 |
Current Toolchain (popt) #failed: 7 #skipped: 8 |
Current Toolchain (psmp) #failed: 6 #skipped: 8 |
Current Toolchain (sdbg) #failed: 3 #skipped: 72 |
Current Toolchain (sopt) #failed: 12 #skipped: 72 |
Current Toolchain (ssmp) #failed: 12 #skipped: 72 |
Minimal arch-file (sdbg) #failed: 3 #skipped: 431 |
Farming (popt) #failed: 6 #skipped: 25 |
Linux-x86-64-valgrind.sdbg #failed: 12 #skipped: 72 |
CRAY-XC40-cce.popt #failed: 5 #skipped: 513 |
Linux-x86-64-intel.ssmp, v17.0.1.132 #failed: 3 #skipped: 184 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 0 #skipped: 134 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | -24338.791030114236 | -24338.791030114236 | 2.54103e-15 | 0 | -24338.791030114236 | -24338.791030114236 | -24338.791030114236 | -24338.791030114255 | -24338.791030114233 | -24338.791030114226 | -24338.791030114251 | -24338.791030114240 | -24338.791030114226 | -24338.791030114215 | -24338.791030114269 | -24338.791030114269 | -24338.791030114262 | -24338.791030114262 | -24338.791030114291 | -24338.791030114175 | -24338.791030114229 | -24338.791030114196 | -24338.791030114251 | -24338.791030114229 | -24338.791030114226 | -24338.791030114247 | -24338.791030114266 | -24338.791030114196 | -24338.791030114211 | -24338.791030114244 | -24338.791030114204 | -24338.791030114189 | ATOM/regtest-1/Ac.inp | ||
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | -5315.691187428922 | -5315.6911874289071 | 1.12924e-14 | 0 | -5315.691187428922 | -5315.691187428922 | -5315.691187428922 | -5315.691187428921 | -5315.691187428921 | -5315.691187428921 | -5315.691187428907 | -5315.691187428901 | -5315.691187428897 | -5315.691187428917 | -5315.691187428903 | -5315.691187428903 | -5315.691187428890 | -5315.691187428890 | -5315.691187428897 | -5315.691187428936 | -5315.691187428935 | -5315.691187428924 | -5315.691187428896 | -5315.691187428935 | -5315.691187428847 | -5315.691187428896 | -5315.691187428936 | -5315.691187428924 | -5315.691187428850 | -5315.691187428869 | -5315.691187428895 | -5315.691187428864 | ATOM/regtest-1/Ag.inp | ||
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | -242.815232497784 | -242.815232497788 | 4.52986e-14 | 0 | -242.815232497784 | -242.815232497784 | -242.815232497784 | -242.815232497788 | -242.815232497788 | -242.815232497787 | -242.815232497788 | -242.815232497785 | -242.815232497782 | -242.815232497785 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497793 | -242.815232497786 | -242.815232497777 | -242.815232497777 | -242.815232497786 | -242.815232497793 | -242.815232497777 | -242.815232497787 | -242.815232497793 | -242.815232497788 | -242.815232497791 | -242.815232497791 | -242.815232497789 | ATOM/regtest-1/Al.inp | ||
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | -30427.792798442733 | -30427.792798442439 | 1.57821e-14 | 0 | -30427.792798442733 | -30427.792798442733 | -30427.792798442733 | -30427.792798442337 | -30427.792798442144 | -30427.792798442246 | -30427.792798442151 | -30427.792798442515 | -30427.792798442122 | -30427.792798442788 | -30427.792798442490 | -30427.792798442490 | -30427.792798442500 | -30427.792798442500 | -30427.792798442479 | -30427.792798442311 | -30427.792798442722 | -30427.792798442399 | -30427.792798442442 | -30427.792798442722 | -30427.792798442009 | -30427.792798441958 | -30427.792798442715 | -30427.792798442009 | -30427.792798442439 | -30427.792798442195 | -30427.792798442406 | -30427.792798442199 | ATOM/regtest-1/Am.inp | ||
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | -526.694446799817 | -526.694446799817 | 3.88529e-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 | -526.694446799816 | -526.694446799816 | -526.694446799817 | -526.694446799816 | -526.694446799816 | -526.694446799817 | -526.694446799815 | -526.694446799816 | -526.694446799818 | -526.694446799817 | -526.694446799818 | -526.694446799817 | ATOM/regtest-1/Ar.inp | ||
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | -2260.822276847683 | -2260.822276847683 | 2.21257e-14 | 0 | -2260.822276847683 | -2260.822276847683 | -2260.822276847683 | -2260.822276847733 | -2260.822276847691 | -2260.822276847681 | -2260.822276847681 | -2260.822276847691 | -2260.822276847680 | -2260.822276847696 | -2260.822276847697 | -2260.822276847697 | -2260.822276847695 | -2260.822276847695 | -2260.822276847697 | -2260.822276847720 | -2260.822276847683 | -2260.822276847705 | -2260.822276847652 | -2260.822276847683 | -2260.822276847640 | -2260.822276847659 | -2260.822276847679 | -2260.822276847705 | -2260.822276847685 | -2260.822276847681 | -2260.822276847681 | -2260.822276847689 | ATOM/regtest-1/As.inp | ||
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | -21838.167125322823 | -21838.167125322845 | 4.33129e-15 | 0 | -21838.167125322823 | -21838.167125322823 | -21838.167125322823 | -21838.167125322878 | -21838.167125322863 | -21838.167125322918 | -21838.167125322940 | -21838.167125322867 | -21838.167125322827 | -21838.167125322885 | -21838.167125322827 | -21838.167125322827 | -21838.167125322831 | -21838.167125322831 | -21838.167125322823 | -21838.167125322845 | -21838.167125322816 | -21838.167125322881 | -21838.167125322889 | -21838.167125322816 | -21838.167125322885 | -21838.167125322860 | -21838.167125322892 | -21838.167125322863 | -21838.167125322794 | -21838.167125322860 | -21838.167125322791 | -21838.167125322878 | ATOM/regtest-1/At.inp | ||
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | -19017.203789898376 | -19017.203789898354 | 6.88678e-15 | 0 | -19017.203789898376 | -19017.203789898376 | -19017.203789898376 | -19017.203789898344 | -19017.203789898329 | -19017.203789898456 | -19017.203789898329 | -19017.203789898354 | -19017.203789898260 | -19017.203789898413 | -19017.203789898380 | -19017.203789898380 | -19017.203789898420 | -19017.203789898420 | -19017.203789898409 | -19017.203789898344 | -19017.203789898311 | -19017.203789898354 | -19017.203789898384 | -19017.203789898311 | -19017.203789898358 | -19017.203789898333 | -19017.203789898402 | -19017.203789898351 | -19017.203789898485 | -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 | ATOM/regtest-1/B.inp | ||
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | -8135.267022793152 | -8135.2670227931003 | 8.16115e-15 | 0 | -8135.267022793152 | -8135.267022793152 | -8135.267022793152 | -8135.267022793098 | -8135.267022793102 | -8135.267022793133 | -8135.267022793089 | -8135.267022793072 | -8135.267022793100 | -8135.267022793118 | -8135.267022793075 | -8135.267022793075 | -8135.267022793073 | -8135.267022793073 | -8135.267022793062 | -8135.267022793037 | -8135.267022793121 | -8135.267022793131 | -8135.267022793137 | -8135.267022793121 | -8135.267022793078 | -8135.267022793038 | -8135.267022793137 | -8135.267022793053 | -8135.267022793167 | -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 | ATOM/regtest-1/Be.inp | ||
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | -21538.492056252682 | -21538.49205625266 | 1.57083e-14 | 0 | -21538.492056252959 | -21538.492056252959 | -21538.492056252959 | -21538.492056252620 | -21538.492056252599 | -21538.492056252602 | -21538.492056252599 | -21538.492056252660 | -21538.492056252577 | -21538.492056252850 | -21538.492056252973 | -21538.492056252973 | -21538.492056252988 | -21538.492056252988 | -21538.492056252999 | -21538.492056252642 | -21538.492056252868 | -21538.492056252573 | -21538.492056252569 | -21538.492056252868 | -21538.492056252573 | -21538.492056252497 | -21538.492056252868 | -21538.492056252449 | -21538.492056252522 | -21538.492056252682 | -21538.492056252657 | -21538.492056252693 | ATOM/regtest-1/Bi.inp | ||
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | -29092.102935137129 | -29092.102935137107 | 3.37636e-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 | -29092.102935137049 | -29092.102935137071 | -29092.102935137133 | -29092.102935137049 | -29092.102935137071 | -29092.102935137133 | -29092.102935137096 | -29092.102935137071 | -29092.102935137147 | -29092.102935137111 | -29092.102935137016 | -29092.102935137038 | ATOM/regtest-1/Bk.inp | ||
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | -2573.230344502089 | -2573.2303445020889 | 1.06033e-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 | -2573.230344502089 | -2573.230344502088 | -2573.230344502089 | -2573.230344502089 | -2573.230344502088 | -2573.230344502089 | -2573.230344502089 | -2573.230344502088 | -2573.230344502086 | -2573.230344502089 | -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 | 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 | ATOM/regtest-1/Ca.inp | ||
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | -4755.162250522530 | -4755.1622505225296 | 1.72138e-15 | 0 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522525 | -4755.162250522530 | -4755.162250522530 | -4755.162250522525 | -4755.162250522535 | -4755.162250522530 | -4755.162250522535 | -4755.162250522527 | -4755.162250522527 | -4755.162250522530 | -4755.162250522530 | -4755.162250522537 | -4755.162250522527 | -4755.162250522521 | -4755.162250522527 | -4755.162250522530 | -4755.162250522521 | -4755.162250522526 | -4755.162250522530 | -4755.162250522526 | -4755.162250522531 | -4755.162250522529 | -4755.162250522525 | -4755.162250522531 | -4755.162250522533 | ATOM/regtest-1/Cd.inp | ||
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | -7580.953295739660 | -7580.9532957396596 | 1.67959e-15 | 0 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739662 | -7580.953295739655 | -7580.953295739662 | -7580.953295739652 | -7580.953295739661 | -7580.953295739652 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739662 | -7580.953295739660 | -7580.953295739656 | -7580.953295739664 | -7580.953295739652 | -7580.953295739656 | -7580.953295739659 | -7580.953295739660 | -7580.953295739650 | -7580.953295739656 | -7580.953295739650 | -7580.953295739657 | -7580.953295739658 | -7580.953295739647 | ATOM/regtest-1/Ce.inp | ||
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | -32945.088998311236 | -32945.088998311287 | 1.4797e-14 | 0 | -32945.088998311236 | -32945.088998311236 | -32945.088998311236 | -32945.088998311170 | -32945.088998311367 | -32945.088998311192 | -32945.088998310799 | -32945.088998311287 | -32945.088998311287 | -32945.088998311592 | -32945.088998311658 | -32945.088998311658 | -32945.088998311694 | -32945.088998311694 | -32945.088998311665 | -32945.088998311148 | -32945.088998311330 | -32945.088998311105 | -32945.088998311236 | -32945.088998311330 | -32945.088998311396 | -32945.088998311177 | -32945.088998311359 | -32945.088998311534 | -32945.088998311301 | -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 | ATOM/regtest-1/Cl.inp | ||
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | -32145.587504856194 | -32145.587504856165 | 2.33134e-14 | 0 | -32145.587504856194 | -32145.587504856194 | -32145.587504856194 | -32145.587504855415 | -32145.587504855928 | -32145.587504856117 | -32145.587504856030 | -32145.587504856176 | -32145.587504855863 | -32145.587504856234 | -32145.587504856638 | -32145.587504856638 | -32145.587504856681 | -32145.587504856681 | -32145.587504856725 | -32145.587504855921 | -32145.587504856165 | -32145.587504856303 | -32145.587504856012 | -32145.587504856165 | -32145.587504856398 | -32145.587504855979 | -32145.587504856034 | -32145.587504856398 | -32145.587504855968 | -32145.587504856012 | -32145.587504855914 | -32145.587504855772 | ATOM/regtest-1/Cm.inp | ||
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | -1380.064008932941 | -1380.064008932947 | 6.59024e-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 | -1380.064008932949 | -1380.064008932952 | -1380.064008932948 | -1380.064008932947 | -1380.064008932947 | -1380.064008932948 | -1380.064008932947 | -1380.064008932947 | -1380.064008932941 | -1380.064008932947 | -1380.064008932945 | -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 | -1048.280115347594 | -1048.280115347594 | -1048.280115347602 | -1048.280115347598 | -1048.280115347596 | -1048.280115347606 | -1048.280115347628 | -1048.280115347628 | -1048.280115347628 | -1048.280115347628 | -1048.280115347628 | -1048.280115347618 | -1048.280115347604 | -1048.280115347573 | -1048.280115347577 | -1048.280115347604 | -1048.280115347620 | -1048.280115347584 | -1048.280115347606 | -1048.280115347589 | -1048.280115347601 | -1048.280115347603 | -1048.280115347600 | -1048.280115347598 | ATOM/regtest-1/Cr.inp | ||
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | -7783.852858867027 | -7783.852858867027 | 1.55402e-14 | 0 | -7783.852858867027 | -7783.852858867027 | -7783.852858867027 | -7783.852858867073 | -7783.852858866975 | -7783.852858867015 | -7783.852858867015 | -7783.852858866981 | -7783.852858867011 | -7783.852858867045 | -7783.852858867061 | -7783.852858867061 | -7783.852858867060 | -7783.852858867060 | -7783.852858867062 | -7783.852858867053 | -7783.852858867063 | -7783.852858866950 | -7783.852858866991 | -7783.852858867063 | -7783.852858866918 | -7783.852858866906 | -7783.852858867042 | -7783.852858866991 | -7783.852858866948 | -7783.852858867109 | -7783.852858867009 | -7783.852858866990 | ATOM/regtest-1/Cs.inp | ||
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | -1664.363882422079 | -1664.363882422072 | 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 | -1664.363882422069 | -1664.363882422073 | -1664.363882422070 | -1664.363882422070 | -1664.363882422071 | -1664.363882422070 | -1664.363882422070 | -1664.363882422071 | -1664.363882422073 | -1664.363882422070 | -1664.363882422072 | -1664.363882422067 | -1664.363882422077 | -1664.363882422072 | ATOM/regtest-1/Cu.inp | ||
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | -12505.237590710038 | -12505.237590710014 | 4.07283e-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 | -12505.237590709969 | -12505.237590710014 | -12505.237590710021 | -12505.237590709969 | -12505.237590710014 | -12505.237590710021 | -12505.237590710012 | -12505.237590710014 | -12505.237590710014 | -12505.237590709963 | -12505.237590710001 | -12505.237590710001 | ATOM/regtest-1/Dy.inp | ||
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | -13458.562631209224 | -13458.56263120919 | 6.21712e-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 | -13458.562631209226 | -13458.562631209186 | -13458.562631209106 | -13458.562631209177 | -13458.562631209181 | -13458.562631209106 | -13458.562631209177 | -13458.562631209181 | -13458.562631209192 | -13458.562631209177 | -13458.562631209186 | -13458.562631209210 | -13458.562631209217 | -13458.562631209179 | ATOM/regtest-1/Er.inp | ||
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | -29422.852775270741 | -29422.852775270796 | 1.85467e-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 | -29422.852775270843 | -29422.852775270741 | -29422.852775270778 | -29422.852775270792 | -29422.852775270789 | -29422.852775270778 | -29422.852775270792 | -29422.852775270789 | -29422.852775270807 | -29422.852775270792 | -29422.852775270792 | -29422.852775270818 | -29422.852775270771 | -29422.852775270741 | ATOM/regtest-1/Es.inp | ||
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | -11103.332486243093 | -11103.332486243093 | 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 | -11103.332486243080 | -11103.332486243098 | -11103.332486243093 | -11103.332486243080 | -11103.332486243098 | -11103.332486243093 | -11103.332486243062 | -11103.332486243098 | -11103.332486243104 | -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 | ATOM/regtest-1/F.inp | ||
| ATOM/regtest-1/Fe.inp | 35 | 1.0e-12 | -1271.081732376030 | -1271.081732376033 | 2.32547e-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 | -1271.081732376031 | -1271.081732376033 | -1271.081732376034 | -1271.081732376033 | -1271.081732376033 | -1271.081732376034 | -1271.081732376033 | -1271.081732376033 | -1271.081732376031 | -1271.081732376033 | -1271.081732376030 | -1271.081732376031 | -1271.081732376033 | -1271.081732376033 | ATOM/regtest-1/Fe.inp | ||
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | -31274.345815344659 | -31274.345815344677 | 5.00196e-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 | -31274.345815344743 | -31274.345815344695 | -31274.345815344695 | -31274.345815344521 | -31274.345815344652 | -31274.345815344695 | -31274.345815344521 | -31274.345815344652 | -31274.345815344706 | -31274.345815344521 | -31274.345815344714 | -31274.345815344732 | -31274.345815344594 | -31274.345815344710 | ATOM/regtest-1/Fm.inp | ||
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | -24256.533496930944 | -24256.533496930657 | 1.4548e-14 | 0 | -24256.533496930944 | -24256.533496930944 | -24256.533496930944 | -24256.533496930657 | -24256.533496930657 | -24256.533496930413 | -24256.533496930413 | -24256.533496930544 | -24256.533496930446 | -24256.533496931010 | -24256.533496930835 | -24256.533496930835 | -24256.533496930817 | -24256.533496930817 | -24256.533496930744 | -24256.533496930580 | -24256.533496930813 | -24256.533496930355 | -24256.533496930348 | -24256.533496930813 | -24256.533496930439 | -24256.533496930348 | -24256.533496930802 | -24256.533496930355 | -24256.533496930406 | -24256.533496930522 | -24256.533496930526 | -24256.533496930522 | ATOM/regtest-1/Fr.inp | ||
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | -141.305136524845 | -141.30513652484501 | 7.24094e-15 | 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 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -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 | 1.40156e-15 | 0 | -10382.687670791604 | -10382.687670791604 | -10382.687670791604 | -10382.687670791593 | -10382.687670791602 | -10382.687670791602 | -10382.687670791602 | -10382.687670791598 | -10382.687670791600 | -10382.687670791604 | -10382.687670791609 | -10382.687670791609 | -10382.687670791609 | -10382.687670791609 | -10382.687670791607 | -10382.687670791594 | -10382.687670791609 | -10382.687670791602 | -10382.687670791607 | -10382.687670791609 | -10382.687670791604 | -10382.687670791609 | -10382.687670791611 | -10382.687670791618 | -10382.687670791602 | -10382.687670791611 | -10382.687670791607 | -10382.687670791602 | ATOM/regtest-1/Gd.inp | ||
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | -2076.605271023545 | -2076.6052710235381 | 8.32147e-15 | 0 | -2076.605271023545 | -2076.605271023545 | -2076.605271023545 | -2076.605271023536 | -2076.605271023536 | -2076.605271023538 | -2076.605271023521 | -2076.605271023535 | -2076.605271023526 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023539 | -2076.605271023531 | -2076.605271023534 | -2076.605271023536 | -2076.605271023532 | -2076.605271023534 | -2076.605271023525 | -2076.605271023532 | -2076.605271023540 | -2076.605271023536 | -2076.605271023544 | -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 | 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 | ATOM/regtest-1/He.inp | ||
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | -14315.157855084748 | -14315.157855084737 | 1.27067e-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 | -14315.157855084741 | -14315.157855084752 | -14315.157855084753 | -14315.157855084737 | -14315.157855084741 | -14315.157855084753 | -14315.157855084737 | -14315.157855084741 | -14315.157855084750 | -14315.157855084737 | -14315.157855084732 | -14315.157855084735 | -14315.157855084744 | -14315.157855084730 | ATOM/regtest-1/Hf.inp | ||
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | -18489.969415112271 | -18489.969415112271 | 4.32859e-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 | -18489.969415112297 | -18489.969415112297 | -18489.969415112286 | -18489.969415112297 | -18489.969415112297 | -18489.969415112286 | -18489.969415112235 | -18489.969415112297 | -18489.969415112322 | -18489.969415112220 | -18489.969415112231 | -18489.969415112209 | ATOM/regtest-1/Hg.inp | ||
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | -12061.463640656326 | -12061.46364065638 | 4.5243e-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 | -12061.463640656390 | -12061.463640656415 | -12061.463640656330 | -12061.463640656380 | -12061.463640656360 | -12061.463640656330 | -12061.463640656380 | -12061.463640656360 | -12061.463640656357 | -12061.463640656380 | -12061.463640656399 | -12061.463640656384 | -12061.463640656386 | -12061.463640656353 | ATOM/regtest-1/Ho.inp | ||
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | -6277.337937891358 | -6277.3379378913578 | 1.88351e-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 | -6277.337937891351 | -6277.337937891351 | -6277.337937891356 | -6277.337937891359 | -6277.337937891349 | -6277.337937891356 | -6277.337937891359 | -6277.337937891349 | -6277.337937891350 | -6277.337937891359 | -6277.337937891357 | -6277.337937891361 | -6277.337937891346 | -6277.337937891361 | ATOM/regtest-1/I.inp | ||
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | -5742.002592064516 | -5742.0025920645248 | 6.33573e-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 | -5742.002592064527 | -5742.002592064547 | -5742.002592064528 | -5742.002592064522 | -5742.002592064525 | -5742.002592064528 | -5742.002592064522 | -5742.002592064525 | -5742.002592064535 | -5742.002592064522 | -5742.002592064528 | -5742.002592064520 | -5742.002592064524 | -5742.002592064524 | ATOM/regtest-1/In.inp | ||
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | -16809.392853649279 | -16809.392853649297 | 4.76136e-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 | -16809.392853649344 | -16809.392853649351 | -16809.392853649289 | -16809.392853649311 | -16809.392853649271 | -16809.392853649289 | -16809.392853649311 | -16809.392853649271 | -16809.392853649217 | -16809.392853649311 | -16809.392853649289 | -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 | -599.894767798059 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798059 | -599.894767798058 | -599.894767798058 | ATOM/regtest-1/K.inp | ||
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | -1202.238539503363 | -1202.2385395033709 | 6.61938e-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 | -1202.238539503372 | -1202.238539503371 | -1202.238539503365 | -1202.238539503374 | -1202.238539503376 | -1202.238539503365 | -1202.238539503374 | -1202.238539503376 | -1202.238539503368 | -1202.238539503374 | -1202.238539503373 | -1202.238539503372 | -1202.238539503372 | -1202.238539503370 | ATOM/regtest-1/Kr.inp | ||
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | -8907.178393448085 | -8907.1783934482028 | 1.87879e-14 | 0 | -8907.178393448085 | -8907.178393448085 | -8907.178393448085 | -8907.178393448148 | -8907.178393448285 | -8907.178393448186 | -8907.178393448354 | -8907.178393448308 | -8907.178393448159 | -8907.178393448323 | -8907.178393448203 | -8907.178393448203 | -8907.178393448203 | -8907.178393448203 | -8907.178393448216 | -8907.178393448370 | -8907.178393448194 | -8907.178393448057 | -8907.178393448256 | -8907.178393448194 | -8907.178393448245 | -8907.178393448256 | -8907.178393448190 | -8907.178393448323 | -8907.178393448226 | -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 | ATOM/regtest-1/Li.inp | ||
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | -33560.761446558608 | -33560.761446558565 | 5.20319e-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 | -33560.761446558739 | -33560.761446558528 | -33560.761446558565 | -33560.761446558536 | -33560.761446558528 | -33560.761446558565 | -33560.761446558536 | -33560.761446558528 | -33560.761446558558 | -33560.761446558536 | -33560.761446558623 | -33560.761446558667 | -33560.761446558587 | -33560.761446558558 | ATOM/regtest-1/Lr.inp | ||
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | -13847.754838320039 | -13847.754838320032 | 4.33476e-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 | -13847.754838319997 | -13847.754838320052 | -13847.754838319972 | -13847.754838320037 | -13847.754838320068 | -13847.754838319972 | -13847.754838320037 | -13847.754838320068 | -13847.754838320037 | -13847.754838320037 | -13847.754838320052 | -13847.754838320010 | -13847.754838320003 | -13847.754838320001 | ATOM/regtest-1/Lu.inp | ||
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | -32034.920390459069 | -32034.920390459069 | 4.08826e-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 | -32034.920390459149 | -32034.920390459018 | -32034.920390459069 | -32034.920390459098 | -32034.920390459072 | -32034.920390459069 | -32034.920390459098 | -32034.920390459072 | -32034.920390459047 | -32034.920390459098 | -32034.920390459043 | -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 | -199.838235999813 | -199.838235999814 | -199.838235999816 | -199.838235999813 | -199.838235999815 | -199.838235999815 | -199.838235999813 | -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 | -1148.4267459923601 | 5.34565e-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 | -1148.426745992361 | -1148.426745992360 | -1148.426745992356 | -1148.426745992355 | -1148.426745992360 | -1148.426745992356 | -1148.426745992355 | -1148.426745992360 | -1148.426745992360 | -1148.426745992355 | -1148.426745992357 | -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 | 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 | 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 | -162.164361900048 | -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 | -162.164361900048 | -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 | -3788.7069447345898 | 3.00068e-15 | 0 | -3788.706944734586 | -3788.706944734586 | -3788.706944734586 | -3788.706944734598 | -3788.706944734601 | -3788.706944734588 | -3788.706944734590 | -3788.706944734593 | -3788.706944734594 | -3788.706944734593 | -3788.706944734584 | -3788.706944734584 | -3788.706944734592 | -3788.706944734592 | -3788.706944734586 | -3788.706944734583 | -3788.706944734583 | -3788.706944734591 | -3788.706944734599 | -3788.706944734583 | -3788.706944734590 | -3788.706944734599 | -3788.706944734586 | -3788.706944734595 | -3788.706944734598 | -3788.706944734583 | -3788.706944734593 | -3788.706944734586 | ATOM/regtest-1/Nb.inp | ||
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | -9285.360557295497 | -9285.3605572954912 | 2.54668e-15 | 0 | -9285.360557295497 | -9285.360557295497 | -9285.360557295497 | -9285.360557295486 | -9285.360557295491 | -9285.360557295491 | -9285.360557295513 | -9285.360557295509 | -9285.360557295491 | -9285.360557295480 | -9285.360557295477 | -9285.360557295477 | -9285.360557295477 | -9285.360557295477 | -9285.360557295495 | -9285.360557295498 | -9285.360557295511 | -9285.360557295504 | -9285.360557295477 | -9285.360557295511 | -9285.360557295486 | -9285.360557295502 | -9285.360557295468 | -9285.360557295486 | -9285.360557295511 | -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 | -128.784840363445 | -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 | -1507.5843691290081 | 2.71476e-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 | -1507.584369129009 | -1507.584369129010 | -1507.584369129011 | -1507.584369129008 | -1507.584369129006 | -1507.584369129011 | -1507.584369129008 | -1507.584369129006 | -1507.584369129010 | -1507.584369129008 | -1507.584369129009 | -1507.584369129012 | -1507.584369129007 | -1507.584369129004 | ATOM/regtest-1/Ni.inp | ||
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | -32781.062987846963 | -32781.06298784697 | 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 | -32781.062987846934 | -32781.062987846941 | -32781.062987847094 | -32781.062987846934 | -32781.062987846992 | -32781.062987847094 | -32781.062987846934 | -32781.062987846992 | -32781.062987847130 | -32781.062987846934 | -32781.062987846984 | -32781.062987847014 | -32781.062987846992 | -32781.062987847079 | ATOM/regtest-1/No.inp | ||
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | -26324.227023421838 | -26324.227023421874 | 3.04038e-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 | -26324.227023421874 | -26324.227023421834 | -26324.227023421885 | -26324.227023421874 | -26324.227023421845 | -26324.227023421885 | -26324.227023421874 | -26324.227023421845 | -26324.227023421856 | -26324.227023421874 | -26324.227023421838 | -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 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218173 | -74.916452218173 | -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 | -16293.593739778929 | 4.13062e-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 | -16293.593739778982 | -16293.593739778980 | -16293.593739778953 | -16293.593739778982 | -16293.593739778980 | -16293.593739778953 | -16293.593739778951 | -16293.593739778980 | -16293.593739778862 | -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 | -341.025422074614 | -341.025422074613 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -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 | -25009.637645804298 | -25009.637645804374 | -25009.637645804305 | -25009.637645804331 | -25009.637645804414 | -25009.637645804305 | -25009.637645804331 | -25009.637645804414 | -25009.637645804352 | -25009.637645804331 | -25009.637645804352 | -25009.637645804291 | -25009.637645804294 | -25009.637645804312 | ATOM/regtest-1/Pa.inp | ||
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | -19523.620036653581 | -19523.62003665357 | 8.19884e-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 | -19523.620036653570 | -19523.620036653560 | -19523.620036653570 | -19523.620036653512 | -19523.620036653472 | -19523.620036653570 | -19523.620036653512 | -19523.620036653472 | -19523.620036653505 | -19523.620036653512 | -19523.620036653410 | -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 | -4937.941493761921 | -4937.941493761941 | -4937.941493761924 | -4937.941493761921 | -4937.941493761941 | -4937.941493761924 | -4937.941493761935 | -4937.941493761941 | -4937.941493761932 | -4937.941493761915 | -4937.941493761934 | -4937.941493761933 | ATOM/regtest-1/Pd.inp | ||
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | -9651.249736044852 | -9651.2497360448906 | 7.53888e-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 | -9651.249736044889 | -9651.249736044883 | -9651.249736044840 | -9651.249736044916 | -9651.249736044891 | -9651.249736044840 | -9651.249736044916 | -9651.249736044891 | -9651.249736044911 | -9651.249736044916 | -9651.249736044909 | -9651.249736044894 | -9651.249736044882 | -9651.249736044869 | ATOM/regtest-1/Pm.inp | ||
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | -20670.502303047491 | -20670.502303047506 | 4.04797e-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 | -20670.502303047524 | -20670.502303047491 | -20670.502303047513 | -20670.502303047448 | -20670.502303047513 | -20670.502303047513 | -20670.502303047448 | -20670.502303047513 | -20670.502303047502 | -20670.502303047448 | -20670.502303047535 | -20670.502303047513 | -20670.502303047590 | -20670.502303047506 | ATOM/regtest-1/Po.inp | ||
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | -8895.969300207891 | -8895.9693002079111 | 2.24921e-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 | -8895.969300207913 | -8895.969300207920 | -8895.969300207902 | -8895.969300207913 | -8895.969300207917 | -8895.969300207902 | -8895.969300207913 | -8895.969300207917 | -8895.969300207904 | -8895.969300207913 | -8895.969300207908 | -8895.969300207904 | -8895.969300207911 | -8895.969300207895 | ATOM/regtest-1/Pr.inp | ||
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | -16995.855824396451 | -16995.855824396443 | 2.99671e-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 | -16995.855824396447 | -16995.855824396494 | -16995.855824396458 | -16995.855824396443 | -16995.855824396494 | -16995.855824396458 | -16995.855824396443 | -16995.855824396494 | -16995.855824396473 | -16995.855824396443 | -16995.855824396487 | -16995.855824396436 | -16995.855824396454 | -16995.855824396436 | ATOM/regtest-1/Pt.inp | ||
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | -27028.459891878771 | -27028.4598918788 | 5.92232e-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 | -27028.459891878869 | -27028.459891878862 | -27028.459891878800 | -27028.459891878781 | -27028.459891878960 | -27028.459891878800 | -27028.459891878781 | -27028.459891878960 | -27028.459891878767 | -27028.459891878781 | -27028.459891878880 | -27028.459891878840 | -27028.459891878803 | -27028.459891878738 | ATOM/regtest-1/Pu.inp | ||
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | -14723.104398983784 | -14723.104398983778 | 1.11192e-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 | -14723.104398983780 | -14723.104398983764 | -14723.104398983771 | -14723.104398983767 | -14723.104398983785 | -14723.104398983771 | -14723.104398983767 | -14723.104398983785 | -14723.104398983791 | -14723.104398983767 | -14723.104398983778 | -14723.104398983773 | -14723.104398983771 | -14723.104398983780 | ATOM/regtest-1/Ra.inp | ||
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | -2936.319637163677 | -2936.3196371636759 | 2.63279e-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 | -2936.319637163676 | -2936.319637163680 | -2936.319637163676 | -2936.319637163670 | -2936.319637163674 | -2936.319637163676 | -2936.319637163670 | -2936.319637163674 | -2936.319637163670 | -2936.319637163670 | -2936.319637163682 | -2936.319637163677 | -2936.319637163675 | -2936.319637163673 | ATOM/regtest-1/Rb.inp | ||
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | -15779.783125021524 | -15779.783125021495 | 2.76656e-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 | -15779.783125021469 | -15779.783125021522 | -15779.783125021535 | -15779.783125021495 | -15779.783125021451 | -15779.783125021535 | -15779.783125021495 | -15779.783125021451 | -15779.783125021475 | -15779.783125021495 | -15779.783125021515 | -15779.783125021451 | -15779.783125021473 | -15779.783125021451 | ATOM/regtest-1/Re.inp | ||
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | -4682.991529519688 | -4682.9915295196824 | 4.85531e-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 | -4682.991529519679 | -4682.991529519676 | -4682.991529519686 | -4682.991529519695 | -4682.991529519688 | -4682.991529519686 | -4682.991529519695 | -4682.991529519688 | -4682.991529519692 | -4682.991529519695 | -4682.991529519680 | -4682.991529519688 | -4682.991529519680 | -4682.991529519688 | ATOM/regtest-1/Rh.inp | ||
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | -21819.776384259414 | -21819.77638425945 | 3.5013e-15 | 0 | -21819.776384259414 | -21819.776384259414 | -21819.776384259414 | -21819.776384259458 | -21819.776384259450 | -21819.776384259527 | -21819.776384259450 | -21819.776384259410 | -21819.776384259465 | -21819.776384259443 | -21819.776384259389 | -21819.776384259389 | -21819.776384259389 | -21819.776384259389 | -21819.776384259421 | -21819.776384259461 | -21819.776384259461 | -21819.776384259407 | -21819.776384259483 | -21819.776384259461 | -21819.776384259465 | -21819.776384259469 | -21819.776384259469 | -21819.776384259494 | -21819.776384259403 | -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 | -4438.882360361489 | -4438.882360361475 | -4438.882360361489 | -4438.882360361488 | -4438.882360361486 | -4438.882360361489 | -4438.882360361488 | -4438.882360361486 | -4438.882360361492 | -4438.882360361488 | -4438.882360361476 | -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 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681923 | -398.093297681921 | ATOM/regtest-1/S.inp | ||
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | -6310.230407621436 | -6310.2304076214359 | 3.31499e-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 | -6310.230407621434 | -6310.230407621426 | -6310.230407621454 | -6310.230407621440 | -6310.230407621454 | -6310.230407621454 | -6310.230407621440 | -6310.230407621454 | -6310.230407621432 | -6310.230407621440 | -6310.230407621445 | -6310.230407621428 | -6310.230407621432 | -6310.230407621438 | ATOM/regtest-1/Sb.inp | ||
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | -758.665287388325 | -758.66528738832801 | 3.89613e-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 | -758.665287388329 | -758.665287388328 | -758.665287388328 | -758.665287388329 | -758.665287388328 | -758.665287388328 | -758.665287388326 | -758.665287388328 | -758.665287388326 | -758.665287388329 | -758.665287388328 | -758.665287388325 | ATOM/regtest-1/Sc.inp | ||
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | -2401.120959563841 | -2401.1209595638411 | 5.87108e-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 | -2401.120959563851 | -2401.120959563840 | -2401.120959563848 | -2401.120959563846 | -2401.120959563841 | -2401.120959563848 | -2401.120959563846 | -2401.120959563841 | -2401.120959563837 | -2401.120959563846 | -2401.120959563833 | -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 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005378 | -289.360567005379 | -289.360567005378 | -289.360567005378 | -289.360567005378 | ATOM/regtest-1/Si.inp | ||
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | -10038.122558654788 | -10038.122558654792 | 8.15437e-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 | -10038.122558654810 | -10038.122558654874 | -10038.122558654792 | -10038.122558654792 | -10038.122558654808 | -10038.122558654792 | -10038.122558654792 | -10038.122558654808 | -10038.122558654801 | -10038.122558654792 | -10038.122558654804 | -10038.122558654806 | -10038.122558654783 | -10038.122558654808 | ATOM/regtest-1/Sm.inp | ||
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | -6019.814831869649 | -6019.8148318696494 | 3.92817e-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 | -6019.814831869672 | -6019.814831869642 | -6019.814831869645 | -6019.814831869670 | -6019.814831869660 | -6019.814831869645 | -6019.814831869670 | -6019.814831869660 | -6019.814831869657 | -6019.814831869670 | -6019.814831869637 | -6019.814831869657 | -6019.814831869647 | -6019.814831869627 | ATOM/regtest-1/Sn.inp | ||
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | -3129.388218546485 | -3129.3882185464872 | 3.77819e-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 | -3129.388218546492 | -3129.388218546490 | -3129.388218546486 | -3129.388218546499 | -3129.388218546487 | -3129.388218546486 | -3129.388218546499 | -3129.388218546487 | -3129.388218546494 | -3129.388218546499 | -3129.388218546481 | -3129.388218546494 | -3129.388218546487 | -3129.388218546486 | ATOM/regtest-1/Sr.inp | ||
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | -14795.474901677364 | -14795.474901677377 | 4.0571e-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 | -14795.474901677379 | -14795.474901677437 | -14795.474901677320 | -14795.474901677393 | -14795.474901677411 | -14795.474901677320 | -14795.474901677393 | -14795.474901677411 | -14795.474901677395 | -14795.474901677393 | -14795.474901677413 | -14795.474901677380 | -14795.474901677380 | -14795.474901677355 | ATOM/regtest-1/Ta.inp | ||
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | -11229.649115708382 | -11229.649115708382 | 4.53547e-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 | -11229.649115708331 | -11229.649115708395 | -11229.649115708382 | -11229.649115708331 | -11229.649115708395 | -11229.649115708382 | -11229.649115708395 | -11229.649115708395 | -11229.649115708366 | -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 | -4206.714144398873 | -4206.714144398892 | -4206.714144398906 | -4206.714144398885 | -4206.714144398892 | -4206.714144398906 | -4206.714144398885 | -4206.714144398892 | -4206.714144398901 | -4206.714144398885 | -4206.714144398892 | -4206.714144398878 | -4206.714144398892 | -4206.714144398889 | ATOM/regtest-1/Tc.inp | ||
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | -6614.277191170443 | -6614.2771911704349 | 3.16261e-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 | -6614.277191170422 | -6614.277191170435 | -6614.277191170429 | -6614.277191170456 | -6614.277191170432 | -6614.277191170429 | -6614.277191170456 | -6614.277191170432 | -6614.277191170421 | -6614.277191170456 | -6614.277191170430 | -6614.277191170437 | -6614.277191170426 | -6614.277191170439 | ATOM/regtest-1/Te.inp | ||
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | -24362.665311390039 | -24362.665311389959 | 3.28517e-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 | -24362.665311389952 | -24362.665311389974 | -24362.665311389985 | -24362.665311389952 | -24362.665311389974 | -24362.665311389985 | -24362.665311389959 | -24362.665311389974 | -24362.665311389959 | -24362.665311389974 | -24362.665311389952 | -24362.665311390017 | ATOM/regtest-1/Th.inp | ||
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | -849.069869775765 | -849.06986977576696 | 4.82025e-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 | -849.069869775764 | -849.069869775765 | -849.069869775767 | -849.069869775769 | -849.069869775765 | -849.069869775767 | -849.069869775769 | -849.069869775765 | -849.069869775767 | -849.069869775769 | -849.069869775769 | -849.069869775764 | -849.069869775768 | -849.069869775770 | ATOM/regtest-1/Ti.inp | ||
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | -18964.980392422782 | -18964.980392422684 | 5.17931e-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 | -18964.980392422665 | -18964.980392422680 | -18964.980392422684 | -18964.980392422665 | -18964.980392422680 | -18964.980392422684 | -18964.980392422684 | -18964.980392422680 | -18964.980392422742 | -18964.980392422680 | -18964.980392422680 | -18964.980392422676 | ATOM/regtest-1/Tl.inp | ||
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | -12943.673231341332 | -12943.673231341296 | 3.51328e-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 | -12943.673231341250 | -12943.673231341312 | -12943.673231341259 | -12943.673231341316 | -12943.673231341289 | -12943.673231341259 | -12943.673231341316 | -12943.673231341289 | -12943.673231341321 | -12943.673231341316 | -12943.673231341305 | -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 | -25598.130377186033 | -25598.130377186033 | -25598.130377186077 | -25598.130377185997 | -25598.130377186029 | -25598.130377185971 | -25598.130377186080 | -25598.130377186080 | -25598.130377186080 | -25598.130377186080 | -25598.130377185975 | -25598.130377186080 | -25598.130377186088 | -25598.130377186066 | -25598.130377185986 | -25598.130377186088 | -25598.130377186018 | -25598.130377186066 | -25598.130377186095 | -25598.130377186066 | -25598.130377185978 | -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 | -941.660675122607 | -941.660675122611 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122610 | -941.660675122609 | -941.660675122610 | -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 | -15283.018032218426 | -15283.018032218335 | -15283.018032218362 | -15283.018032218344 | -15283.018032218410 | -15283.018032218362 | -15283.018032218344 | -15283.018032218410 | -15283.018032218382 | -15283.018032218344 | -15283.018032218342 | -15283.018032218431 | -15283.018032218357 | -15283.018032218377 | ATOM/regtest-1/W.inp | ||
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | -5307.534782330825 | -5307.5347823308321 | 2.57039e-15 | 0 | -5307.534782330825 | -5307.534782330825 | -5307.534782330825 | -5307.534782330846 | -5307.534782330831 | -5307.534782330840 | -5307.534782330840 | -5307.534782330838 | -5307.534782330833 | -5307.534782330828 | -5307.534782330832 | -5307.534782330832 | -5307.534782330832 | -5307.534782330832 | -5307.534782330825 | -5307.534782330833 | -5307.534782330828 | -5307.534782330837 | -5307.534782330838 | -5307.534782330828 | -5307.534782330840 | -5307.534782330835 | -5307.534782330829 | -5307.534782330837 | -5307.534782330837 | -5307.534782330828 | -5307.534782330832 | -5307.534782330833 | ATOM/regtest-1/Xe.inp | ||
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | -3333.557345854181 | -3333.5573458541921 | 4.5017e-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 | -3333.557345854190 | -3333.557345854199 | -3333.557345854178 | -3333.557345854206 | -3333.557345854181 | -3333.557345854178 | -3333.557345854206 | -3333.557345854181 | -3333.557345854191 | -3333.557345854206 | -3333.557345854185 | -3333.557345854184 | -3333.557345854199 | -3333.557345854184 | ATOM/regtest-1/Y.inp | ||
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | -13395.794054369167 | -13395.794054369167 | 2.85155e-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 | -13395.794054369206 | -13395.794054369164 | -13395.794054369197 | -13395.794054369188 | -13395.794054369160 | -13395.794054369197 | -13395.794054369188 | -13395.794054369160 | -13395.794054369206 | -13395.794054369188 | -13395.794054369155 | -13395.794054369162 | -13395.794054369175 | -13395.794054369166 | ATOM/regtest-1/Yb.inp | ||
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | -1699.535304184783 | -1699.5353041847841 | 1.73922e-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 | -1699.535304184783 | -1699.535304184784 | -1699.535304184787 | -1699.535304184783 | -1699.535304184784 | -1699.535304184787 | -1699.535304184783 | -1699.535304184784 | -1699.535304184782 | -1699.535304184784 | -1699.535304184783 | -1699.535304184784 | ATOM/regtest-1/Zn.inp | ||
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | -3536.662607697585 | -3536.6626076975831 | 3.60027e-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 | -3536.662607697584 | -3536.662607697596 | -3536.662607697577 | -3536.662607697589 | -3536.662607697582 | -3536.662607697577 | -3536.662607697589 | -3536.662607697582 | -3536.662607697576 | -3536.662607697589 | -3536.662607697583 | -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 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -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 | -37.758721798834 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/He_5.inp | ||
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | -19602.261685089714 | -19602.26168508979 | 7.05241e-15 | 0 | -19602.261685089714 | -19602.261685089714 | -19602.261685089714 | -19602.261685089827 | -19602.261685089779 | -19602.261685089765 | -19602.261685089765 | -19602.261685089747 | -19602.261685089721 | -19602.261685089929 | -19602.261685089834 | -19602.261685089834 | -19602.261685089834 | -19602.261685089834 | -19602.261685089812 | -19602.261685089699 | -19602.261685089772 | -19602.261685089758 | -19602.261685089841 | -19602.261685089772 | -19602.261685089750 | -19602.261685089827 | -19602.261685089852 | -19602.261685089790 | -19602.261685089805 | -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 | 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 | 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 | ATOM/regtest-2/Ru_conf.inp | ||
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | -25598.253318868672 | -25598.253318868752 | 3.69507e-15 | 0 | -25598.253318868672 | -25598.253318868672 | -25598.253318868672 | -25598.253318868723 | -25598.253318868796 | -25598.253318868759 | -25598.253318868701 | -25598.253318868723 | -25598.253318868752 | -25598.253318868792 | -25598.253318868818 | -25598.253318868818 | -25598.253318868818 | -25598.253318868818 | -25598.253318868701 | -25598.253318868807 | -25598.253318868738 | -25598.253318868756 | -25598.253318868803 | -25598.253318868738 | -25598.253318868788 | -25598.253318868767 | -25598.253318868767 | -25598.253318868716 | -25598.253318868658 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/slater_0.inp | ||
| ATOM/regtest-2/slater_1.inp | 35 | 1.0e-12 | -526.292493965897 | -526.29249396589796 | 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 | -526.292493965898 | -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 | ATOM/regtest-2/slater_10.inp | ||
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | -24.243036046113001 | -24.243036046114 | 2.47516e-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 | -24.243036046113 | -24.243036046108 | -24.243036046114 | -24.243036046117 | -24.243036046111 | -24.243036046114 | -24.243036046117 | -24.243036046111 | -24.243036046114 | -24.243036046117 | -24.243036046112 | -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 | 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 | ATOM/regtest-2/slater_4.inp | ||
| ATOM/regtest-2/slater_5.inp | 46 | 1.0e-06 | 109583.1142107928 | 109583.1142107928 | 0 | 0 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | 109583.1142107928 | ATOM/regtest-2/slater_5.inp | ||
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 654139958.6488144398 | 654139958.64578938 | 1.48765e-10 | 0 | 654139958.6363644600 | 654139958.6363644600 | 654139958.6363644600 | 654139958.6910301447 | 654139958.6298072338 | 654139958.6298072338 | 654139958.6457893848 | 654139958.7008761168 | 654139958.7168998718 | 654139958.6441922188 | 654139958.6683924198 | 654139958.6683924198 | 654139958.6648449898 | 654139958.6648449898 | 654139958.6597583294 | 654139958.6866143942 | 654139958.5943349600 | 654139958.6713638306 | 654139958.6431932449 | 654139958.5943349600 | 654139958.6448845863 | 654139958.6431932449 | 654139958.5484765768 | 654139958.6568555832 | 654139958.6219277382 | 654139958.6671534780 | 654139958.6753875017 | 654139958.7034195662 | 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 | 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 | 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 | 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 | ATOM/regtest-libxc/C_tpss_libxc.inp | ||||||
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 0.0493502097 | 0.049350209700000001 | 8.30797e-08 | 0 | 0.0493502097 | 0.0493502097 | 0.0493502097 | 0.0493502095 | 0.0493502095 | 0.0493502095 | 0.0493502095 | 0.0493502097 | 0.0493502056 | 0.0493502088 | 0.0493502099 | 0.0493502099 | 0.0493502099 | 0.0493502099 | 0.0493502098 | 0.0493502070 | 0.0493502058 | 0.0493502113 | 0.0493502120 | 0.0493502058 | 0.0493502113 | 0.0493502120 | 0.0493502087 | 0.0493502113 | 0.0493502095 | 0.0493502070 | 0.0493502104 | 0.0493502086 | 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 | -37.747721651891 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -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 | 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 | 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 | 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 | 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 | ATOM/regtest-pseudo/C_nlcc_2.inp | ||
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 21.5230740778 | 21.521974835799998 | 0.000389479 | 0 | 21.5299112850 | 21.5299112850 | 21.5299112850 | 21.5209410569 | 21.5209410569 | 21.5209410569 | 21.5209410569 | 21.5219748358 | 21.5202860205 | 21.5246005191 | 21.5204082849 | 21.5204082849 | 21.5204082849 | 21.5204082849 | 21.5255094543 | 21.5303572031 | 21.5210310464 | 21.5229965146 | 21.5214352962 | 21.5210310464 | 21.5229965146 | 21.5214352962 | 21.5233061102 | 21.5229965146 | 21.5232787900 | 21.5246814188 | 21.5236595280 | 21.5214073036 | ATOM/regtest-pseudo/C_nlcc_3.inp | ||
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 4.0e-05 | 1226.0146900935 | 1226.0122061256 | 2.41415e-05 | 0 | 1226.0119392608 | 1226.0119392608 | 1226.0119392608 | 1226.0096029937 | 1226.0096029937 | 1226.0096029937 | 1226.0096029937 | 1226.0327171548 | 1226.0399487118 | 1226.0195545987 | 1226.0418039120 | 1226.0418039120 | 1226.0418039120 | 1226.0418039120 | 1226.0122061256 | 1225.9914170624 | 1226.0033415545 | 1226.0340110610 | 1226.0169435051 | 1226.0033415545 | 1226.0340110610 | 1226.0169435051 | 1226.0098411610 | 1226.0340110610 | 1226.0083631497 | 1226.0156179812 | 1226.0175071942 | 1226.0115366609 | ATOM/regtest-pseudo/C_nlcc_4.inp | ||
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 2.0e-07 | 2.5421529413 | 2.5421529373 | 1.61556e-07 | 0 | 2.5421529445 | 2.5421529445 | 2.5421529445 | 2.5421530925 | 2.5421525266 | 2.5421528701 | 2.5421528635 | 2.5421529993 | 2.5421528639 | 2.5421529931 | 2.5421529373 | 2.5421529373 | 2.5421530823 | 2.5421530823 | 2.5421529644 | 2.5421529065 | 2.5421531421 | 2.5421527179 | 2.5421528265 | 2.5421531421 | 2.5421526488 | 2.5421528265 | 2.5421527306 | 2.5421529204 | 2.5421526441 | 2.5421528693 | 2.5421531057 | 2.5421531505 | ATOM/regtest-pseudo/H-B3LYP-q1.inp | ||
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 0.0006817002 | 0.0006817002 | 1.46692e-07 | 0 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817001 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817001 | 0.0006817001 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817001 | 0.0006817002 | 0.0006817002 | 0.0006817002 | 0.0006817001 | 0.0006817001 | 0.0006817002 | 0.0006817002 | ATOM/regtest-pseudo/O-B97-q6.inp | ||
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 2055.4453718494 | 2055.4453937537 | 1.27429e-07 | 0 | 2055.4453192092 | 2055.4453192092 | 2055.4453192092 | 2055.4453937537 | 2055.4454732678 | 2055.4453937537 | 2055.4453937537 | 2055.4453288492 | 2055.4453165264 | 2055.4454628708 | 2055.4454111994 | 2055.4454111994 | 2055.4454117880 | 2055.4454117880 | 2055.4454366041 | 2055.4451318306 | 2055.4454276013 | 2055.4454258815 | 2055.4453787029 | 2055.4454276013 | 2055.4453651808 | 2055.4453787029 | 2055.4453180037 | 2055.4453986480 | 2055.4454713465 | 2055.4454349708 | 2055.4452537885 | 2055.4453848728 | 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 | 0.9385713051E-01 | 0.9385713057E-01 | 0.9385713054E-01 | 0.9385713057E-01 | 0.9385713055E-01 | 0.9385713054E-01 | 0.9385713057E-01 | 0.9385713055E-01 | 0.9385713053E-01 | 0.9385713057E-01 | 0.9385713056E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -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 | 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 | 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 | -5.81281420275334 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -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 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -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 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -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 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -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 | 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 | 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 | 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 | -0.71042952969309 | -0.71042952969309 | -0.71042952969309 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969309 | -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 | -131.08636939008781 | -131.08636939008770 | -131.08636939008778 | -131.08636939008775 | -131.08636939008775 | -131.08636939008761 | -131.08636939008761 | -131.08636939008778 | -131.08636939008761 | -131.08636939008784 | -131.08636939008775 | -131.08636939008781 | -131.08636939008781 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008758 | -131.08636939008770 | -131.08636939008775 | -131.08636939008764 | -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 | -131.07999691054360 | -131.07999691054360 | -131.07999691054357 | -131.07999691054360 | -131.07999691054363 | -131.07999691054354 | -131.07999691054351 | -131.07999691054357 | -131.07999691054351 | -131.07999691054354 | -131.07999691054360 | -131.07999691054354 | -131.07999691054354 | -131.07999691054357 | -131.07999691054357 | -131.07999691054363 | -131.07999691054357 | -131.07999691054357 | -131.07999691054363 | -131.07999691054357 | -131.07999691054357 | -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 | -131.07520911566405 | -131.07520911566399 | -131.07520911566402 | -131.07520911566399 | -131.07520911566402 | -131.07520911566405 | -131.07520911566397 | -131.07520911566397 | -131.07520911566405 | -131.07520911566399 | -131.07520911566394 | -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 | -131.07520911521172 | 6.50505e-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 | -131.07520911521175 | -131.07520911521178 | -131.07520911521178 | -131.07520911521172 | -131.07520911521166 | -131.07520911521169 | -131.07520911521172 | -131.07520911521178 | -131.07520911521169 | -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 | -131.08636939008775 | -131.08636939008781 | -131.08636939008781 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008758 | -131.08636939008770 | -131.08636939008775 | -131.08636939008764 | -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 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | DFTB/regtest-nonscc/n2.inp | ||
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | -4.83731808711857 | -4.8373180871185699 | 0 | 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 | -4.83731808711857 | -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 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -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 | DFTB/regtest-scc/H+.inp | ||
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | -3.91584441338064 | -3.9158444133806398 | 7.59836e-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 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338065 | -3.91584441338061 | -3.91584441338061 | -3.91584441338065 | -3.91584441338061 | -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 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -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 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -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 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -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 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -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 | DFTB/regtest-scc/ch2o-3.inp | ||
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | -5.75087369849484 | -5.7508736984948596 | 8.80321e-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 | -5.75087369849489 | -5.75087369849489 | -5.75087369849490 | -5.75087369849490 | -5.75087369849490 | -5.75087369849491 | -5.75087369849490 | -5.75087369849489 | -5.75087369849489 | -5.75087369849485 | -5.75087369849486 | -5.75087369849485 | DFTB/regtest-scc/ch2o-4.inp | ||
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | -5.75463063389089 | -5.7546306338909803 | 1.57428e-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 | -5.75463063389096 | -5.75463063389097 | -5.75463063389097 | -5.75463063389099 | -5.75463063389094 | -5.75463063389097 | -5.75463063389096 | -5.75463063389093 | -5.75463063389099 | -5.75463063389099 | -5.75463063389101 | -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 | 5.24438e-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 | -5.75817760657270 | -5.75817760657273 | -5.75817760657271 | -5.75817760657271 | -5.75817760657272 | -5.75817760657270 | -5.75817760657271 | -5.75817760657269 | -5.75817760657270 | -5.75817760657271 | -5.75817760657271 | -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 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -5.60300975790437 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790436 | -5.60300975790434 | -5.60300975790437 | -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 | -5.74238713882780 | -5.74238713882778 | -5.74238713882780 | -5.74238713882778 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882777 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882778 | -5.74238713882780 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -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 | -5.71482283252280 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | DFTB/regtest-scc/ch2o-ot4.inp | ||
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | -5.72519022607777 | -5.7251902260777801 | 3.56811e-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 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607779 | -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 | -5.75087391754636 | -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 | 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 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -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 | -5.04980895105759 | -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 | -5.75087391754636 | -5.75087391754636 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -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 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -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 | 1.08848e-15 | 0 | -130.55701145714872 | -130.55701145714869 | -130.55701145714877 | -130.55701145714866 | -130.55701145714877 | -130.55701145714869 | -130.55701145714872 | -130.55701145714863 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714860 | -130.55701145714866 | -130.55701145714872 | -130.55701145714877 | -130.55701145714872 | -130.55701145714875 | -130.55701145714872 | -130.55701145714872 | -130.55701145714866 | -130.55701145714863 | -130.55701145714858 | -130.55701145714869 | -130.55701145714872 | -130.55701145714860 | -130.55701145714875 | -130.55701145714866 | -130.55701145714872 | DFTB/regtest-scc/h2o-1.inp | ||
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | -130.54671503307517 | -130.546715033075 | 2.61256e-15 | 0 | -130.54671503307500 | -130.54671503307520 | -130.54671503307500 | -130.54671503307523 | -130.54671503307492 | -130.54671503307526 | -130.54671503307497 | -130.54671503307495 | -130.54671503307495 | -130.54671503307517 | -130.54671503307526 | -130.54671503307483 | -130.54671503307526 | -130.54671503307497 | -130.54671503307495 | -130.54671503307497 | -130.54671503307503 | -130.54671503307497 | -130.54671503307495 | -130.54671503307526 | -130.54671503307534 | -130.54671503307515 | -130.54671503307517 | -130.54671503307497 | -130.54671503307534 | -130.54671503307497 | -130.54671503307520 | -130.54671503307497 | DFTB/regtest-scc/h2o-2.inp | ||
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | -130.53135429262704 | -130.53135429262693 | 1.30643e-15 | 0 | -130.53135429262690 | -130.53135429262699 | -130.53135429262684 | -130.53135429262707 | -130.53135429262687 | -130.53135429262707 | -130.53135429262693 | -130.53135429262693 | -130.53135429262682 | -130.53135429262707 | -130.53135429262704 | -130.53135429262690 | -130.53135429262704 | -130.53135429262693 | -130.53135429262693 | -130.53135429262701 | -130.53135429262687 | -130.53135429262682 | -130.53135429262684 | -130.53135429262696 | -130.53135429262696 | -130.53135429262696 | -130.53135429262701 | -130.53135429262682 | -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 | -130.55701231386132 | -130.55701231386124 | -130.55701231386141 | -130.55701231386143 | -130.55701231386138 | -130.55701231386115 | -130.55701231386124 | -130.55701231386132 | -130.55701231386124 | -130.55701231386141 | -130.55701231386146 | -130.55701231386141 | -130.55701231386143 | -130.55701231386143 | -130.55701231386138 | -130.55701231386124 | -130.55701231386124 | -130.55701231386121 | -130.55701231386115 | -130.55701231386143 | -130.55701231386124 | -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 | 1.08848e-15 | 0 | -130.55701145714872 | -130.55701145714869 | -130.55701145714877 | -130.55701145714866 | -130.55701145714875 | -130.55701145714869 | -130.55701145714875 | -130.55701145714863 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714860 | -130.55701145714866 | -130.55701145714872 | -130.55701145714877 | -130.55701145714872 | -130.55701145714875 | -130.55701145714872 | -130.55701145714872 | -130.55701145714866 | -130.55701145714863 | -130.55701145714858 | -130.55701145714869 | -130.55701145714872 | -130.55701145714860 | -130.55701145714875 | -130.55701145714866 | -130.55701145714872 | DFTB/regtest-scc/h2o-5.inp | ||
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | -131.25337238175840 | -131.25337238175848 | 4.33082e-15 | 0 | -131.25337238175811 | -131.25337238175837 | -131.25337238175857 | -131.25337238175848 | -131.25337238175865 | -131.25337238175891 | -131.25337238175874 | -131.25337238175842 | -131.25337238175817 | -131.25337238175791 | -131.25337238175868 | -131.25337238175854 | -131.25337238175854 | -131.25337238175848 | -131.25337238175879 | -131.25337238175860 | -131.25337238175845 | -131.25337238175848 | -131.25337238175825 | -131.25337238175800 | -131.25337238175885 | -131.25337238175882 | -131.25337238175888 | -131.25337238175834 | -131.25337238175840 | -131.25337238175842 | -131.25337238175860 | -131.25337238175848 | DFTB/regtest-scc/h2o-6.inp | ||
| DFTB/regtest-scc/h2o-7.inp | 1 | 1.0e-08 | -131.26536731088510 | -131.26536731088521 | 1.51565e-15 | 0 | -131.26536731088532 | -131.26536731088513 | -131.26536731088527 | -131.26536731088510 | -131.26536731088527 | -131.26536731088504 | -131.26536731088527 | -131.26536731088524 | -131.26536731088518 | -131.26536731088504 | -131.26536731088504 | -131.26536731088521 | -131.26536731088501 | -131.26536731088524 | -131.26536731088527 | -131.26536731088527 | -131.26536731088527 | -131.26536731088527 | -131.26536731088527 | -131.26536731088501 | -131.26536731088504 | -131.26536731088507 | -131.26536731088510 | -131.26536731088530 | -131.26536731088507 | -131.26536731088518 | -131.26536731088504 | -131.26536731088524 | DFTB/regtest-scc/h2o-7.inp | ||
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | -130.77763673429416 | -130.77763673429405 | 1.08664e-15 | 0 | -130.77763673429402 | -130.77763673429419 | -130.77763673429405 | -130.77763673429419 | -130.77763673429408 | -130.77763673429416 | -130.77763673429411 | -130.77763673429408 | -130.77763673429411 | -130.77763673429402 | -130.77763673429411 | -130.77763673429411 | -130.77763673429405 | -130.77763673429399 | -130.77763673429402 | -130.77763673429402 | -130.77763673429399 | -130.77763673429402 | -130.77763673429399 | -130.77763673429405 | -130.77763673429413 | -130.77763673429416 | -130.77763673429411 | -130.77763673429402 | -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 | -131.68099680786889 | 1.7267e-15 | 0 | -131.68099680786872 | -131.68099680786904 | -131.68099680786875 | -131.68099680786895 | -131.68099680786878 | -131.68099680786898 | -131.68099680786878 | -131.68099680786895 | -131.68099680786887 | -131.68099680786895 | -131.68099680786898 | -131.68099680786889 | -131.68099680786906 | -131.68099680786872 | -131.68099680786875 | -131.68099680786878 | -131.68099680786875 | -131.68099680786875 | -131.68099680786878 | -131.68099680786906 | -131.68099680786898 | -131.68099680786889 | -131.68099680786906 | -131.68099680786875 | -131.68099680786912 | -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 | 1.51485e-15 | 0 | -131.33465952358370 | -131.33465952358355 | -131.33465952358367 | -131.33465952358338 | -131.33465952358370 | -131.33465952358350 | -131.33465952358372 | -131.33465952358353 | -131.33465952358350 | -131.33465952358338 | -131.33465952358338 | -131.33465952358353 | -131.33465952358333 | -131.33465952358361 | -131.33465952358370 | -131.33465952358367 | -131.33465952358370 | -131.33465952358370 | -131.33465952358372 | -131.33465952358350 | -131.33465952358341 | -131.33465952358344 | -131.33465952358338 | -131.33465952358370 | -131.33465952358341 | -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 | 1.74348e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312971 | -130.41378146312948 | -130.41378146312968 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312971 | -130.41378146312968 | -130.41378146312974 | -130.41378146312965 | -130.41378146312965 | -130.41378146312942 | -130.41378146312945 | -130.41378146312945 | -130.41378146312942 | -130.41378146312965 | -130.41378146312945 | -130.41378146312971 | -130.41378146312942 | -130.41378146312965 | DFTB/regtest-scc/h2o.inp | ||
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 3.0e-09 | -130.55609251468937 | -130.55609251468942 | 1.74158e-15 | 0 | -130.55609251468948 | -130.55609251468925 | -130.55609251468954 | -130.55609251468923 | -130.55609251468957 | -130.55609251468937 | -130.55609251468960 | -130.55609251468942 | -130.55609251468940 | -130.55609251468920 | -130.55609251468934 | -130.55609251468942 | -130.55609251468937 | -130.55609251468942 | -130.55609251468957 | -130.55609251468957 | -130.55609251468954 | -130.55609251468945 | -130.55609251468954 | -130.55609251468925 | -130.55609251468931 | -130.55609251468925 | -130.55609251468920 | -130.55609251468945 | -130.55609251468931 | -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 | 1.74348e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312968 | -130.41378146312948 | -130.41378146312974 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312971 | -130.41378146312968 | -130.41378146312974 | -130.41378146312965 | -130.41378146312965 | -130.41378146312942 | -130.41378146312945 | -130.41378146312945 | -130.41378146312942 | -130.41378146312965 | -130.41378146312945 | -130.41378146312971 | -130.41378146312942 | -130.41378146312965 | DFTB/regtest-scc/h2o_disp1.inp | ||
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | -130.75835628011220 | -130.75835628011237 | 1.52152e-15 | 0 | -130.75835628011242 | -130.75835628011220 | -130.75835628011242 | -130.75835628011222 | -130.75835628011245 | -130.75835628011222 | -130.75835628011242 | -130.75835628011254 | -130.75835628011248 | -130.75835628011220 | -130.75835628011220 | -130.75835628011254 | -130.75835628011220 | -130.75835628011242 | -130.75835628011245 | -130.75835628011242 | -130.75835628011248 | -130.75835628011237 | -130.75835628011237 | -130.75835628011217 | -130.75835628011220 | -130.75835628011220 | -130.75835628011217 | -130.75835628011237 | -130.75835628011220 | -130.75835628011245 | -130.75835628011217 | -130.75835628011239 | DFTB/regtest-scc/h2o_disp2.inp | ||
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | -130.76542980403056 | -130.76542980403013 | 3.69493e-15 | 0 | -130.76542980403011 | -130.76542980403048 | -130.76542980403011 | -130.76542980403056 | -130.76542980403008 | -130.76542980403048 | -130.76542980403008 | -130.76542980403013 | -130.76542980403011 | -130.76542980403056 | -130.76542980403050 | -130.76542980403011 | -130.76542980403059 | -130.76542980403002 | -130.76542980403005 | -130.76542980403005 | -130.76542980403008 | -130.76542980403002 | -130.76542980403011 | -130.76542980403050 | -130.76542980403056 | -130.76542980403059 | -130.76542980403062 | -130.76542980403002 | -130.76542980403056 | -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 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -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 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -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 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -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 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -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 | 1.74319e-15 | 0 | -130.43511524831311 | -130.43511524831294 | -130.43511524831314 | -130.43511524831305 | -130.43511524831311 | -130.43511524831302 | -130.43511524831308 | -130.43511524831308 | -130.43511524831311 | -130.43511524831291 | -130.43511524831294 | -130.43511524831308 | -130.43511524831300 | -130.43511524831311 | -130.43511524831314 | -130.43511524831311 | -130.43511524831308 | -130.43511524831308 | -130.43511524831314 | -130.43511524831285 | -130.43511524831297 | -130.43511524831300 | -130.43511524831305 | -130.43511524831308 | -130.43511524831302 | -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 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730936 | -4.06552855730938 | DFTB/regtest-scc/h2o_rtp.inp | ||
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | -5.75878702495205 | -5.7587870249520803 | 8.63689e-15 | 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 | -5.75878702495211 | -5.75878702495210 | -5.75878702495211 | -5.75878702495211 | -5.75878702495213 | -5.75878702495213 | -5.75878702495211 | -5.75878702495210 | -5.75878702495212 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.400621469680E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469680E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469682E+03 | 0.400621469675E+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 | 0.393987889378E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889378E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889380E+03 | 0.393987889373E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-1-2/deca_ala_reftraj3.inp | ||
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 0.0030019318123999999 | 0.0030019318123999999 | 5.16334e-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 | 0.300193181240E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181240E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181240E-02 | 0.300193181395E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.757996144597E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144597E-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 | 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 | Fist/regtest-1-3/1atom_multipole.inp | ||
| Fist/regtest-1-3/H+.inp | 11 | 3.0e-11 | 0.016349647995117 | 0.016349647995117001 | 5.50455e-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 | 0.016349647995113 | 0.016349647995113 | 0.016349647995117 | 0.016349647995108 | 0.016349647995108 | 0.016349647995117 | 0.016349647995113 | 0.016349647995109 | 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 | 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 | 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 | 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 | 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 | 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 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -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 | -1.2447346538555231 | 1.03465e-14 | 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 | -1.244734653855519 | -1.244734653855517 | -1.244734653855517 | -1.244734653855536 | -1.244734653855535 | -1.244734653855535 | -1.244734653855536 | -1.244734653855517 | -1.244734653855534 | -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 | -1.245929487717433 | -1.245929487717447 | -1.245929487717447 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717447 | -1.245929487717405 | -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 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -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 | 0 | 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 | -1.023163612537030 | -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 | 3.0e-14 | -1.023163702783028 | -1.023163702783032 | 2.34379e-14 | 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 | -1.023163702783028 | -1.023163702783056 | -1.023163702783056 | -1.023163702783034 | -1.023163702783037 | -1.023163702783037 | -1.023163702783034 | -1.023163702783056 | -1.023163702783032 | -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 | -1.084720514104731 | -1.084720514104959 | -1.084720514104959 | -1.084720514104788 | -1.084720514105015 | -1.084720514105015 | -1.084720514104788 | -1.084720514104959 | -1.084720514104788 | -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 | 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 | -0.445548301020569 | -0.445548301020568 | -0.445548301020568 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020568 | -0.445548301020534 | -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 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -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 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896628 | -15.287642442896617 | -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 | 6.596674009793622 | 6.596674009793622 | 6.596674009793624 | 6.596674009793623 | 6.596674009793623 | 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 | 2.7330602499006882 | 6.49952e-16 | 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 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 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 | -15.287641646632423 | 5.46119e-15 | 0 | -15.287641646632403 | -15.287641646632455 | -15.287641646632419 | -15.287641646632434 | -15.287641646632403 | -15.287641646632459 | -15.287641646632423 | -15.287641646632339 | -15.287641646632343 | -15.287641646632434 | -15.287641646632435 | -15.287641646632371 | -15.287641646632467 | -15.287641646632425 | -15.287641646632403 | -15.287641646632403 | -15.287641646632403 | -15.287641646632403 | -15.287641646632419 | -15.287641646632434 | -15.287641646632434 | -15.287641646632459 | -15.287641646632434 | -15.287641646632403 | -15.287641646632434 | -15.287641646632391 | -15.287641646632428 | -15.287641646632430 | 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 | 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 | 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 | 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 | 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 | 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 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603409 | 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 | 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 | 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 | 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 | 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 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000362 | 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 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 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 | 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 | 2.21491e-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 | 0.045112539846755 | 0.045112539846755 | 0.045112539846754 | 0.045112539846755 | 0.045112539846755 | 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 | 0.045112873818485999 | 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 | 0.045112873818486 | 0.045112873818488 | 0.045112873818488 | 0.045112873818486 | 0.045112873818488 | 0.045112873818488 | 0.045112873818486 | 0.045112873818488 | 0.045112873818489 | 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 | -2.068221929106016 | -2.068221929106073 | -2.068221929106073 | -2.068221929106016 | -2.068221929106073 | -2.068221929106073 | -2.068221929106016 | -2.068221929106073 | -2.068221929106073 | -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 | 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 | -0.386352316921446 | 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 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -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 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869721 | -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 | -0.387546869345726 | -0.387546869345748 | -0.387546869345748 | -0.387546869345734 | -0.387546869345726 | -0.387546869345726 | -0.387546869345734 | -0.387546869345748 | -0.387546869345712 | -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 | 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 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -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 | -0.964925621217120 | -0.964925621217120 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -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 | -1.02647528562153 | 3.87641e-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 | -1.026475285621700 | -1.026475285621700 | -1.026475285621473 | -1.026475285621643 | -1.026475285621643 | -1.026475285621473 | -1.026475285621700 | -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 | 0.00172712 | 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 | 0.0000000580 | 0.0000000580 | 0.0000000579 | 0.0000000580 | 0.0000000580 | 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 | 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 | 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 | 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 | -0.396436748360E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-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 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-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 | -0.396497432806E-03 | -0.396497432807E-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 | 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 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-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 | 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 | -0.396436748360E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-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 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432806E-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 | -0.396497432806E-03 | -0.396497432807E-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 | 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 | -0.396436685101E-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 | Fist/regtest-1-4/water_charge_no_array_pme.inp | ||
| Fist/regtest-10/2gly_mtd_dprmsd.inp | 2 | 7.0e-12 | -0.287254064957E+00 | -0.28725406495700001 | 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 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+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 | -0.286918916536E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916536E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916536E+00 | -0.286918916535E+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 | -0.283975150003 | 7.04291e-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 | -0.283975150003E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150003E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150003E+00 | -0.283975150001E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-10/nh3-meta-1.inp | ||
| Fist/regtest-10/nh3-meta-2.inp | 2 | 2.0e-10 | 0.0064611945330999999 | 0.0064611945330999999 | 5.10741e-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 | 0.646119453308E-02 | 0.646119453317E-02 | 0.646119453317E-02 | 0.646119453316E-02 | 0.646119453313E-02 | 0.646119453313E-02 | 0.646119453300E-02 | 0.646119453317E-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 | 0.00256487807803 | 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 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-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 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/Si_tersoff.inp | ||
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | -0.1961397953 | -0.19613979640000001 | 3.10493e-07 | 0 | -0.1961398050 | -0.1961398024 | -0.1961398035 | -0.1961397687 | -0.1961397782 | -0.1961397661 | -0.1961398106 | -0.1961398102 | -0.1961398167 | -0.1961397355 | -0.1961398003 | -0.1961397772 | -0.1961397462 | -0.1961397815 | -0.1961397931 | -0.1961397662 | -0.1961397810 | -0.1961398025 | -0.1961397972 | -0.1961397964 | -0.1961397661 | -0.1961397968 | -0.1961398056 | -0.1961398025 | -0.1961398360 | -0.1961397926 | -0.1961397942 | -0.1961397897 | Fist/regtest-12/argon_opt_cell.inp | ||
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | -0.19517552769999999 | -0.19517255210000001 | 1.55647e-05 | 0 | -0.1951725521 | -0.1951725451 | -0.1951725304 | -0.1951755694 | -0.1951727277 | -0.1951755899 | -0.1951723788 | -0.1951728831 | -0.1951725220 | -0.1951755875 | -0.1951723153 | -0.1951755605 | -0.1951755536 | -0.1951723652 | -0.1951755489 | -0.1951755723 | -0.1951755597 | -0.1951724995 | -0.1951723923 | -0.1951724215 | -0.1951755518 | -0.1951723893 | -0.1951728555 | -0.1951724995 | -0.1951728192 | -0.1951723595 | -0.1951724602 | -0.1951755600 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/ch4legendre.inp | ||
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0044422066059699996 | 0.0044422066059699996 | 4.05204e-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 | 0.444220660597E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660597E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660597E-02 | 0.444220660417E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.168009364692E+01 | -0.168009364692E+01 | -0.168009364820E+01 | -0.168009364692E+01 | -0.168009364692E+01 | -0.168009364820E+01 | -0.168009364692E+01 | -0.168009364598E+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 | -0.168087079600E+01 | -0.168087079600E+01 | -0.168087079778E+01 | -0.168087079600E+01 | -0.168087079600E+01 | -0.168087079778E+01 | -0.168087079600E+01 | -0.168087079487E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.150416431078E-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 | -0.150416431077E-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 | 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 | -0.145189973903E-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 | 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 | 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 | 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 | -0.643671129695E+01 | -0.643671129695E+01 | -0.643671130135E+01 | -0.643671129695E+01 | -0.643671129695E+01 | -0.643671130135E+01 | -0.643671129695E+01 | -0.643671129828E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -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 | 1.750198649929873 | 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 | 1.313453412771051 | 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 | -3.667038449883564 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883564 | -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 | -3.667038449883564 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883564 | -3.667038449883563 | -3.667038449883564 | -3.667038449883564 | -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 | 1.750198649929873 | 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 | 1.750198649929873 | 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 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -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 | 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 | 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 | 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 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-14/water_mm3.inp | ||
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 17.200199874623529 | 17.200199874623522 | 8.26203e-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 | 17.200199874623507 | 17.200199874623532 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623515 | 17.200199874623515 | 17.200199874623511 | 17.200199874623529 | 17.200199874623511 | 17.200199874623518 | 17.200199874623511 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-15/metadyn8.inp | ||
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | -0.0075284445289499997 | -0.0075284445288800001 | 5.31318e-11 | 0 | -0.752844452928E-02 | -0.752844452870E-02 | -0.752844452909E-02 | -0.752844452857E-02 | -0.752844452888E-02 | -0.752844452883E-02 | -0.752844452861E-02 | -0.752844452927E-02 | -0.752844452903E-02 | -0.752844452870E-02 | -0.752844452876E-02 | -0.752844452902E-02 | -0.752844452887E-02 | -0.752844452892E-02 | -0.752844452876E-02 | -0.752844452867E-02 | -0.752844452924E-02 | -0.752844452870E-02 | -0.752844452874E-02 | -0.752844452909E-02 | -0.752844452892E-02 | -0.752844452893E-02 | -0.752844452926E-02 | -0.752844452870E-02 | -0.752844452908E-02 | -0.752844452890E-02 | -0.752844452913E-02 | -0.752844452869E-02 | Fist/regtest-15/mtd_test0.inp | ||
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | -0.0087614863493099999 | -0.0087614863501499999 | 2.8534e-10 | 0 | -0.876148635003E-02 | -0.876148634862E-02 | -0.876148634987E-02 | -0.876148635096E-02 | -0.876148635154E-02 | -0.876148635001E-02 | -0.876148635075E-02 | -0.876148635132E-02 | -0.876148634907E-02 | -0.876148635087E-02 | -0.876148635042E-02 | -0.876148634938E-02 | -0.876148634912E-02 | -0.876148635015E-02 | -0.876148635027E-02 | -0.876148634873E-02 | -0.876148634810E-02 | -0.876148635061E-02 | -0.876148634935E-02 | -0.876148634765E-02 | -0.876148635099E-02 | -0.876148635057E-02 | -0.876148634853E-02 | -0.876148635061E-02 | -0.876148634898E-02 | -0.876148635069E-02 | -0.876148635026E-02 | -0.876148635010E-02 | Fist/regtest-15/mtd_test0_cuthill.inp | ||
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | -0.0098079474489199993 | -0.0098079474489100003 | 4.07825e-12 | 0 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744893E-02 | -0.980794744891E-02 | -0.980794744894E-02 | -0.980794744889E-02 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744889E-02 | -0.980794744889E-02 | -0.980794744891E-02 | -0.980794744892E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744895E-02 | -0.980794744889E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744890E-02 | -0.980794744891E-02 | -0.980794744895E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744890E-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 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953455E-02 | -0.827793953458E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953458E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | Fist/regtest-15/mtd_test0_hill.inp | ||
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | -0.0097527193334199999 | -0.0097527193334300006 | 3.0761e-12 | 0 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933344E-02 | -0.975271933345E-02 | -0.975271933344E-02 | -0.975271933345E-02 | -0.975271933343E-02 | -0.975271933344E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933342E-02 | -0.975271933341E-02 | -0.975271933342E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933344E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-2/H2O-32_SPME_fixed.inp | ||
| Fist/regtest-2/H2O-32_SPME_fixed_clv.inp | 2 | 5.0e-12 | -8.0220274432699995E-05 | -8.0220274432600005e-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 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-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 | 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 | 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 | 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 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803324E+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 | 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 | 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 | Fist/regtest-2/H2O-32_ewald.inp | ||
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 1.9802000000000001e-06 | 1.9804000000000001e-06 | 0.00151485 | 0 | 0.0000019782 | 0.0000019824 | 0.0000019781 | 0.0000019821 | 0.0000019782 | 0.0000019834 | 0.0000019785 | 0.0000019804 | 0.0000019803 | 0.0000019817 | 0.0000019813 | 0.0000019808 | 0.0000019826 | 0.0000019784 | 0.0000019784 | 0.0000019784 | 0.0000019782 | 0.0000019784 | 0.0000019784 | 0.0000019818 | 0.0000019824 | 0.0000019832 | 0.0000019818 | 0.0000019784 | 0.0000019818 | 0.0000019799 | 0.0000019830 | 0.0000019777 | 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 | 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 | -0.917699614533378 | -0.917699614533377 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533377 | -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 | 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 | 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 | 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 | -0.774426618844E+01 | -0.774426618844E+01 | -0.774426618559E+01 | -0.774426618844E+01 | -0.774426618844E+01 | -0.774426618559E+01 | -0.774426618844E+01 | -0.774426619115E+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 | -0.642809998771E+01 | -0.642809998771E+01 | -0.642809999235E+01 | -0.642809998771E+01 | -0.642809998771E+01 | -0.642809999235E+01 | -0.642809998771E+01 | -0.642809998910E+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 | -0.35654603039999999 | 5.04844e-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 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565454300 | -0.3565470068 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-4/H2O-32_SPME_fp.inp | ||||
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 0.00104137484729 | 0.0010431261392400001 | 0.0241671 | 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 | 0.104312613924E-02 | 0.103812992278E-02 | 0.103812992278E-02 | 0.104312613924E-02 | 0.103812992278E-02 | 0.103812992278E-02 | 0.104348759338E-02 | 0.103812992278E-02 | 0.104899463208E-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 | 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 | 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 | 0.232271778519E-03 | 0.232271778519E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778519E-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 | 0 | 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 | 0.769155421056E-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 | 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 | 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 | 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 | 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 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-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 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-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 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133127E-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 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133127E-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 | 0.0064638931085700003 | 3.91405e-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 | 0.646389310857E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389310857E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389310857E-02 | 0.646389311106E-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 | 0.0064656266809200004 | 3.92847e-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 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668341E-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 | 0.0124972876295 | 3.44075e-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 | 0.124972876295E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876295E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876295E-01 | 0.124972876336E-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 | 0.0087716206527799993 | 4.19535e-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 | 0.877162065278E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065278E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065278E-02 | 0.877162065629E-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 | 0.00171895688846 | 1.84996e-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 | 0.171895688846E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688846E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688846E-02 | 0.171895688589E-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 | 0.017674386847000002 | 2.82897e-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 | 0.176743868470E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868469E-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 | 0.392783972534E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972534E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972534E-02 | 0.392783972586E-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 | 0 | 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 | -0.734794690516E-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 | 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 | -25.423499443424983 | -25.423499443424969 | -25.423499443424980 | -25.423499443424983 | -25.423499443424976 | -25.423499443424980 | -25.423499443424980 | -25.423499443424980 | -25.423499443424973 | -25.423499443424973 | -25.423499443424980 | -25.423499443424969 | -25.423499443424969 | -25.423499443424976 | -25.423499443424973 | -25.423499443424976 | -25.423499443424976 | -25.423499443424980 | -25.423499443424966 | -25.423499443424976 | -25.423499443424973 | -25.423499443424966 | -25.423499443424976 | -25.423499443424969 | -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 | 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 | 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 | 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 | 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 | Fist/regtest-4/nh3-meta-walks_1.inp | ||||
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 0.0095586840152099995 | 0.0095586840152200002 | 1.04624e-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 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401523E-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 | Fist/regtest-4/nh3-meta-walks_2.inp | ||||
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 0.014663352649999999 | 0.014663352651299999 | 2.31871e-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 | 0.146633526522E-01 | 0.146633526526E-01 | 0.146633526526E-01 | 0.146633526513E-01 | 0.146633526526E-01 | 0.146633526526E-01 | 0.146633526513E-01 | 0.146633526526E-01 | 0.146633526540E-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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | ||||
| Fist/regtest-4/pentadiene.inp | 2 | 6.0e-12 | 0.347129306924E-01 | 0.034712930692400001 | 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 | 0.347129306924E-01 | 0.347129306923E-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 | 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 | Fist/regtest-5-vib/N3dye_geoopt.inp | ||||
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 1503.8296069999999 | 1503.828395 | 3.44055e-06 | 0 | 1503.825259 | 1503.829261 | 1503.826420 | 1503.825857 | 1503.826526 | 1503.823221 | 1503.830932 | 1503.823809 | 1503.828395 | 1503.830542 | 1503.830606 | 1503.828690 | 1503.832165 | 1503.833260 | 1503.827760 | 1503.828144 | 1503.830708 | 1503.825760 | 1503.826554 | 1503.824881 | 1503.832966 | 1503.828144 | 1503.829275 | 1503.830192 | 1503.829494 | 1503.831835 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp | ||||
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 1721.1518249999999 | 1721.1518269999999 | 7.55308e-09 | 0 | 1721.151835 | 1721.151826 | 1721.151833 | 1721.151835 | 1721.151832 | 1721.151840 | 1721.151823 | 1721.151838 | 1721.151829 | 1721.151825 | 1721.151824 | 1721.151826 | 1721.151820 | 1721.151818 | 1721.151830 | 1721.151828 | 1721.151824 | 1721.151835 | 1721.151833 | 1721.151836 | 1721.151817 | 1721.151828 | 1721.151827 | 1721.151825 | 1721.151826 | 1721.151820 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.325146 | 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 | 7.1623150000000004 | 241.48 | 14 | 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 | 7.162315 | 7.162315 | 7.162315 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 7.162315 | 1736.718534 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5/JAC_us.inp | ||
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.10945072437 | 0.10945072437 | 2.74096e-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 | 0.109450724370E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724370E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724370E+00 | 0.109450724367E+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 | 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 | 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 | 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 | 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 | Fist/regtest-5/liquid.inp | ||
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.21873884825500001 | 0.21873884825699999 | 9.14325e-12 | 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 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-6/cubane_15.inp | ||
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 0.0064656266809200004 | 0.0064656266809200004 | 3.92847e-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 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668341E-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 | 0.017674386846899998 | 2.26316e-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 | 0.176743868470E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868469E-01 | 0.176743868469E-01 | 0.176743868470E-01 | 0.176743868469E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -77.461096471996399 | -77.461096471996299 | -77.461096471996385 | -77.461096471996356 | -77.461096471996385 | -77.461096471996328 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996413 | -77.461096471996299 | -77.461096471996342 | -77.461096471996342 | -77.461096471996342 | -77.461096471996356 | -77.461096471996314 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996385 | -77.461096471996356 | -77.461096471996470 | -77.461096471995660 | -77.461096471996385 | -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 | -77.461096471996342 | 9.53981e-15 | 0 | -77.461096471996342 | -77.461096471996399 | -77.461096471996314 | -77.461096471996385 | -77.461096471996356 | -77.461096471996385 | -77.461096471996314 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996399 | -77.461096471996328 | -77.461096471996342 | -77.461096471996342 | -77.461096471996342 | -77.461096471996356 | -77.461096471996328 | -77.461096471996385 | -77.461096471996385 | -77.461096471996413 | -77.461096471996385 | -77.461096471996356 | -77.461096471996470 | -77.461096471995660 | -77.461096471996328 | -77.461096471996328 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | ||
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | -77.461096471996385 | -77.461096471996385 | 1.10075e-15 | 0 | -77.461096471996385 | -77.461096471996399 | -77.461096471996413 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996370 | -77.461096471996356 | -77.461096471996342 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996370 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996456 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996356 | -77.461096471996413 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | ||
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | -77.461096471996257 | -77.461096471996257 | 7.88869e-15 | 0 | -77.461096471996242 | -77.461096471996413 | -77.461096471996228 | -77.461096471996385 | -77.461096471996242 | -77.461096471996342 | -77.461096471996257 | -77.461096471995674 | -77.461096471995688 | -77.461096471996385 | -77.461096471996385 | -77.461096471995816 | -77.461096471996456 | -77.461096471996257 | -77.461096471996242 | -77.461096471996242 | -77.461096471996242 | -77.461096471996242 | -77.461096471996257 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996385 | -77.461096471996242 | -77.461096471996470 | -77.461096471995646 | -77.461096471996385 | -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 | -77.461096482422818 | 3.17382e-14 | 0 | -77.461096482422874 | -77.461096482420373 | -77.461096482422818 | -77.461096482420359 | -77.461096482422874 | -77.461096482420373 | -77.461096482422832 | -77.461096482423628 | -77.461096482423628 | -77.461096482420359 | -77.461096482420359 | -77.461096482424040 | -77.461096482420359 | -77.461096482422832 | -77.461096482422874 | -77.461096482422874 | -77.461096482422874 | -77.461096482422874 | -77.461096482422832 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482422874 | -77.461096482420359 | -77.461096482424367 | -77.461096482420359 | -77.461096482422818 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | ||
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | -948.24095020004961 | -948.24095020002778 | 3.43851e-13 | 0 | -948.240950199979125 | -948.240950200353836 | -948.240950199929557 | -948.240950200039151 | -948.240950199934559 | -948.240950200169209 | -948.240950199970484 | -948.240950200003226 | -948.240950200003454 | -948.240950200304269 | -948.240950200266980 | -948.240950200027783 | -948.240950200267434 | -948.240950199981398 | -948.240950200049610 | -948.240950199921826 | -948.240950199964118 | -948.240950200041880 | -948.240950200033581 | -948.240950200007319 | -948.240950200282214 | -948.240950200238899 | -948.240950200019142 | -948.240950200041880 | -948.240950199948998 | -948.240950199950930 | -948.240950200206498 | -948.240950200030511 | 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 | 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 | 2.9708e-06 | 3.66935 | 12 | 0.0000024743 | 0.0000137039 | 0.0000022856 | 0.0000136758 | 0.0000024554 | 0.0000136012 | 0.0000023418 | 0.0000028748 | 0.0000026876 | 0.0000137319 | 0.0000137226 | 0.0000029708 | 0.0000137236 | 0.0000024833 | 0.0000024837 | 0.0000024367 | 0.0000024743 | 0.0000024720 | 0.0000021690 | 0.0000137319 | 0.0000136969 | 0.0000136871 | 0.0000137319 | 0.0000024720 | 0.0000137250 | 0.0000048105 | 0.0000138717 | 0.0000025314 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp | ||
| Fist/regtest-7-1/uo2_shell_nvt_shnosemass.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 | Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp | ||
| 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 | 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 | 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 | 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 | -77.451036391549266 | -77.451036391549223 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -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 | -77.426819124310711 | 7.34157e-16 | 0 | -77.426819124310725 | -77.426819124310740 | -77.426819124310711 | -77.426819124310654 | -77.426819124310725 | -77.426819124310754 | -77.426819124310711 | -77.426819124310711 | -77.426819124310697 | -77.426819124310668 | -77.426819124310668 | -77.426819124310697 | -77.426819124310668 | -77.426819124310711 | -77.426819124310725 | -77.426819124310725 | -77.426819124310725 | -77.426819124310725 | -77.426819124310711 | -77.426819124310668 | -77.426819124310668 | -77.426819124310740 | -77.426819124310654 | -77.426819124310725 | -77.426819124310683 | 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 | -77.401272663672387 | 1.6524e-15 | 0 | -77.401272663672373 | -77.401272663672387 | -77.401272663672373 | -77.401272663672458 | -77.401272663672387 | -77.401272663672444 | -77.401272663672387 | -77.401272663672344 | -77.401272663672358 | -77.401272663672458 | -77.401272663672472 | -77.401272663672330 | -77.401272663672430 | -77.401272663672373 | -77.401272663672373 | -77.401272663672387 | -77.401272663672373 | -77.401272663672387 | -77.401272663672373 | -77.401272663672458 | -77.401272663672515 | -77.401272663672458 | -77.401272663672472 | -77.401272663672387 | -77.401272663672501 | 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 | -77.384190547741852 | 2.7546e-15 | 0 | -77.384190547741795 | -77.384190547741994 | -77.384190547741824 | -77.384190547742051 | -77.384190547741795 | -77.384190547742065 | -77.384190547741795 | -77.384190547741852 | -77.384190547741866 | -77.384190547742037 | -77.384190547742051 | -77.384190547741852 | -77.384190547742023 | -77.384190547741838 | -77.384190547741795 | -77.384190547741767 | -77.384190547741795 | -77.384190547741809 | -77.384190547741824 | -77.384190547742037 | -77.384190547742037 | -77.384190547742037 | -77.384190547742037 | -77.384190547741809 | -77.384190547742037 | 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 | -118.496049328333243 | -118.496049328333214 | -118.496049328333271 | -118.496049328333413 | -118.496049328333442 | -118.496049328333498 | -118.496049328333413 | -118.496049328333214 | -118.496049328333442 | 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 | -118.466826928839851 | -118.466826928839765 | -118.466826928839879 | -118.466826928839822 | -118.466826928839879 | -118.466826928839737 | -118.466826928839851 | -118.466826928839708 | -118.466826928839652 | -118.466826928839680 | -118.466826928839652 | -118.466826928839879 | -118.466826928839822 | -118.466826928839851 | -118.466826928839907 | -118.466826928839907 | -118.466826928839964 | -118.466826928839708 | -118.466826928839708 | -118.466826928839708 | -118.466826928839765 | -118.466826928839907 | -118.466826928839765 | 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 | 2.15977e-15 | 0 | -118.436664461699593 | -118.436664461699252 | -118.436664461699479 | -118.436664461699365 | -118.436664461699593 | -118.436664461699309 | -118.436664461699593 | -118.436664461699536 | -118.436664461699507 | -118.436664461699365 | -118.436664461699337 | -118.436664461699479 | -118.436664461699394 | -118.436664461699479 | -118.436664461699536 | -118.436664461699650 | -118.436664461699706 | -118.436664461699621 | -118.436664461699564 | -118.436664461699365 | -118.436664461699280 | -118.436664461699223 | -118.436664461699309 | -118.436664461699621 | -118.436664461699337 | 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 | -118.41991618493495 | 1.20004e-15 | 0 | -118.419916184934948 | -118.419916184934863 | -118.419916184935005 | -118.419916184934806 | -118.419916184935062 | -118.419916184934806 | -118.419916184935005 | -118.419916184934976 | -118.419916184934976 | -118.419916184934863 | -118.419916184934863 | -118.419916184934948 | -118.419916184934863 | -118.419916184934891 | -118.419916184934891 | -118.419916184934948 | -118.419916184935005 | -118.419916184934962 | -118.419916184935019 | -118.419916184934863 | -118.419916184934991 | -118.419916184934934 | -118.419916184934806 | -118.419916184934962 | -118.419916184934877 | 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 | -118.42118413265808 | 3.11555e-10 | 0 | -118.421184137358750 | -118.421184095763749 | -118.421184137358864 | -118.421184095763579 | -118.421184137358750 | -118.421184095763579 | -118.421184137358864 | -118.421184132658084 | -118.421184132658141 | -118.421184095763635 | -118.421184095763522 | -118.421184131813817 | -118.421184095763351 | -118.421184137358864 | -118.421184137358750 | -118.421184137358750 | -118.421184137358807 | -118.421184137358821 | -118.421184137358935 | -118.421184095763522 | -118.421184095763522 | -118.421184095763579 | -118.421184095763465 | -118.421184137358821 | -118.421184095763465 | 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 | -118.43760092730184 | 2.99621e-10 | 0 | -118.437600962788053 | -118.437600911559315 | -118.437600962788167 | -118.437600911559429 | -118.437600962788053 | -118.437600911559372 | -118.437600962788110 | -118.437600927301844 | -118.437600927301844 | -118.437600911559542 | -118.437600911559485 | -118.437600912721052 | -118.437600911559372 | -118.437600962788167 | -118.437600962787997 | -118.437600962787997 | -118.437600962788167 | -118.437600962788053 | -118.437600962788210 | -118.437600911559429 | -118.437600911559528 | -118.437600911559187 | -118.437600911559429 | -118.437600962788053 | -118.437600911559471 | 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 | -118.43696991873776 | 2.16332e-09 | 0 | -118.436969918737873 | -118.436969662520681 | -118.436969918737759 | -118.436969662520738 | -118.436969918737930 | -118.436969662520681 | -118.436969918737873 | -118.436970047130501 | -118.436970047130501 | -118.436969662520681 | -118.436969662520710 | -118.436969892952987 | -118.436969662520710 | -118.436969918737759 | -118.436969918737816 | -118.436969918737873 | -118.436969918737930 | -118.436969918737944 | -118.436969918737830 | -118.436969662520852 | -118.436969662520795 | -118.436969662520795 | -118.436969662520909 | -118.436969918737944 | -118.436969662520738 | 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 | -118.44029793454905 | 2.80795e-09 | 0 | -118.440298183958134 | -118.440297889293589 | -118.440298183958134 | -118.440297889293532 | -118.440298183958134 | -118.440297889293475 | -118.440298183958078 | -118.440297934549051 | -118.440297934549051 | -118.440297889293589 | -118.440297889293390 | -118.440297601975146 | -118.440297889293333 | -118.440298183958078 | -118.440298183958078 | -118.440298183958134 | -118.440298183958078 | -118.440298183958049 | -118.440298183958163 | -118.440297889293475 | -118.440297889293561 | -118.440297889293561 | -118.440297889293419 | -118.440298183958049 | -118.440297889293447 | 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 | -118.49604965305571 | 1.19927e-15 | 0 | -118.496049653055763 | -118.496049653055735 | -118.496049653055763 | -118.496049653055678 | -118.496049653055763 | -118.496049653055735 | -118.496049653055763 | -118.496049653055707 | -118.496049653055735 | -118.496049653055564 | -118.496049653055564 | -118.496049653055707 | -118.496049653055621 | -118.496049653055650 | -118.496049653055650 | -118.496049653055707 | -118.496049653055707 | -118.496049653055849 | -118.496049653055735 | -118.496049653055621 | -118.496049653055820 | -118.496049653055763 | -118.496049653055621 | -118.496049653055849 | -118.496049653055650 | 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 | 1.31952e-15 | 0 | -118.466826735735538 | -118.466826735735395 | -118.466826735735481 | -118.466826735735424 | -118.466826735735538 | -118.466826735735481 | -118.466826735735538 | -118.466826735735538 | -118.466826735735538 | -118.466826735735339 | -118.466826735735424 | -118.466826735735538 | -118.466826735735367 | -118.466826735735481 | -118.466826735735481 | -118.466826735735538 | -118.466826735735594 | -118.466826735735580 | -118.466826735735637 | -118.466826735735395 | -118.466826735735381 | -118.466826735735495 | -118.466826735735339 | -118.466826735735580 | -118.466826735735410 | 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 | -118.43666351510608 | 1.31986e-15 | 0 | -118.436663515106090 | -118.436663515106147 | -118.436663515106005 | -118.436663515106147 | -118.436663515105920 | -118.436663515106204 | -118.436663515105920 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106034 | -118.436663515105920 | -118.436663515105920 | -118.436663515105920 | -118.436663515105977 | -118.436663515105963 | -118.436663515105963 | -118.436663515106090 | -118.436663515106076 | -118.436663515106076 | -118.436663515106090 | -118.436663515105963 | -118.436663515106190 | 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 | -118.419914424522631 | -118.419914424522517 | -118.419914424522631 | -118.419914424522574 | -118.419914424522688 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522716 | -118.419914424522574 | -118.419914424522716 | -118.419914424522517 | -118.419914424522574 | -118.419914424522517 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522688 | -118.419914424522517 | -118.419914424522574 | -118.419914424522688 | -118.419914424522574 | -118.419914424522631 | 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 | 1.65141e-15 | 0 | -77.447361627232752 | -77.447361627232610 | -77.447361627232738 | -77.447361627232681 | -77.447361627232752 | -77.447361627232695 | -77.447361627232780 | -77.447361627232851 | -77.447361627232851 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232681 | -77.447361627232766 | -77.447361627232738 | -77.447361627232766 | -77.447361627232780 | -77.447361627232738 | -77.447361627232780 | -77.447361627232667 | -77.447361627232681 | -77.447361627232695 | -77.447361627232652 | -77.447361627232738 | -77.447361627232695 | 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 | -77.423550550309486 | 3.67094e-15 | 0 | -77.423550550309457 | -77.423550550309713 | -77.423550550309486 | -77.423550550309713 | -77.423550550309457 | -77.423550550309727 | -77.423550550309471 | -77.423550550309486 | -77.423550550309514 | -77.423550550309770 | -77.423550550309699 | -77.423550550309457 | -77.423550550309756 | -77.423550550309486 | -77.423550550309486 | -77.423550550309457 | -77.423550550309457 | -77.423550550309443 | -77.423550550309457 | -77.423550550309727 | -77.423550550309756 | -77.423550550309713 | -77.423550550309770 | -77.423550550309443 | -77.423550550309713 | 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 | 2.39852e-15 | 0 | -118.496676418722132 | -118.496676418722217 | -118.496676418722188 | -118.496676418722387 | -118.496676418722075 | -118.496676418722387 | -118.496676418722075 | -118.496676418722132 | -118.496676418722217 | -118.496676418722330 | -118.496676418722274 | -118.496676418722160 | -118.496676418722160 | -118.496676418722245 | -118.496676418722132 | -118.496676418721961 | -118.496676418722132 | -118.496676418722160 | -118.496676418722217 | -118.496676418722501 | -118.496676418722359 | -118.496676418722245 | -118.496676418722501 | -118.496676418722160 | -118.496676418722473 | 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 | -118.46820095021977 | 4.07847e-15 | 0 | -118.468200950219966 | -118.468200950219625 | -118.468200950220023 | -118.468200950219483 | -118.468200950220023 | -118.468200950219540 | -118.468200950219966 | -118.468200950219767 | -118.468200950219739 | -118.468200950219568 | -118.468200950219511 | -118.468200950219824 | -118.468200950219511 | -118.468200950220023 | -118.468200950219966 | -118.468200950220023 | -118.468200950220023 | -118.468200950220051 | -118.468200950219995 | -118.468200950219341 | -118.468200950219398 | -118.468200950219455 | -118.468200950219455 | -118.468200950220051 | -118.468200950219284 | 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 | -77.451043466455246 | -77.451043466455317 | -77.451043466455218 | -77.451043466455303 | -77.451043466455246 | -77.451043466455303 | -77.451043466455360 | -77.451043466455346 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455218 | -77.451043466455303 | -77.451043466455289 | -77.451043466455303 | -77.451043466455289 | -77.451043466455317 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455260 | -77.451043466455218 | -77.451043466455317 | -77.451043466455218 | 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 | -77.422933585101347 | 1.10129e-15 | 0 | -77.422933585101291 | -77.422933585101390 | -77.422933585101291 | -77.422933585101404 | -77.422933585101305 | -77.422933585101376 | -77.422933585101319 | -77.422933585101390 | -77.422933585101390 | -77.422933585101376 | -77.422933585101362 | -77.422933585101376 | -77.422933585101347 | -77.422933585101291 | -77.422933585101262 | -77.422933585101305 | -77.422933585101305 | -77.422933585101319 | -77.422933585101291 | -77.422933585101376 | -77.422933585101347 | -77.422933585101362 | -77.422933585101347 | -77.422933585101319 | -77.422933585101347 | 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 | -118.50837955361823 | 2.15846e-15 | 0 | -118.508379553618425 | -118.508379553617999 | -118.508379553618369 | -118.508379553618170 | -118.508379553618425 | -118.508379553618113 | -118.508379553618482 | -118.508379553618227 | -118.508379553618227 | -118.508379553618170 | -118.508379553618170 | -118.508379553618170 | -118.508379553618113 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618482 | -118.508379553618468 | -118.508379553618354 | -118.508379553618170 | -118.508379553618155 | -118.508379553618155 | -118.508379553618227 | -118.508379553618468 | -118.508379553618155 | 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 | -118.50672602045992 | 4.07714e-15 | 0 | -118.506726020459837 | -118.506726020460121 | -118.506726020459837 | -118.506726020460292 | -118.506726020459837 | -118.506726020460121 | -118.506726020459894 | -118.506726020459922 | -118.506726020459951 | -118.506726020460121 | -118.506726020460064 | -118.506726020459865 | -118.506726020460064 | -118.506726020459780 | -118.506726020459837 | -118.506726020459780 | -118.506726020459780 | -118.506726020459823 | -118.506726020459823 | -118.506726020460349 | -118.506726020460221 | -118.506726020460050 | -118.506726020460405 | -118.506726020459823 | -118.506726020460405 | 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 | -77.451036422535807 | 1.46785e-15 | 0 | -77.451036422535751 | -77.451036422535921 | -77.451036422535751 | -77.451036422535907 | -77.451036422535751 | -77.451036422535893 | -77.451036422535751 | -77.451036422535807 | -77.451036422535807 | -77.451036422535907 | -77.451036422535879 | -77.451036422535793 | -77.451036422535893 | -77.451036422535736 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535736 | -77.451036422535893 | -77.451036422535907 | -77.451036422535921 | -77.451036422535879 | -77.451036422535751 | -77.451036422535893 | 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 | -77.426818554410247 | 1.10124e-15 | 0 | -77.426818554410275 | -77.426818554410261 | -77.426818554410247 | -77.426818554410232 | -77.426818554410261 | -77.426818554410332 | -77.426818554410275 | -77.426818554410190 | -77.426818554410204 | -77.426818554410247 | -77.426818554410232 | -77.426818554410175 | -77.426818554410247 | -77.426818554410275 | -77.426818554410275 | -77.426818554410275 | -77.426818554410275 | -77.426818554410289 | -77.426818554410289 | -77.426818554410247 | -77.426818554410247 | -77.426818554410232 | -77.426818554410232 | -77.426818554410289 | -77.426818554410247 | 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 | -77.401271299843827 | -77.401271299843870 | -77.401271299843827 | -77.401271299843870 | -77.401271299843827 | -77.401271299843799 | -77.401271299843799 | -77.401271299843856 | -77.401271299843842 | -77.401271299843813 | -77.401271299843884 | -77.401271299843827 | -77.401271299843813 | -77.401271299843813 | -77.401271299843813 | -77.401271299843842 | -77.401271299843856 | -77.401271299843870 | -77.401271299843913 | -77.401271299843913 | -77.401271299843842 | -77.401271299843842 | -77.401271299843913 | 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 | -77.384189078997849 | -77.384189078997920 | -77.384189078997878 | -77.384189078997920 | -77.384189078997863 | -77.384189078997906 | -77.384189078997892 | -77.384189078997920 | -77.384189078997835 | -77.384189078997835 | -77.384189078997892 | -77.384189078997835 | -77.384189078997920 | -77.384189078997935 | -77.384189078997935 | -77.384189078997920 | -77.384189078997935 | -77.384189078997920 | -77.384189078997892 | -77.384189078997892 | -77.384189078997878 | -77.384189078997892 | -77.384189078997935 | -77.384189078997892 | 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 | -77.223324647985564 | 4.77723e-13 | 0 | -77.223324647984967 | -77.223324647984981 | -77.223324647984981 | -77.223324647985493 | -77.223324647985564 | -77.223324647985521 | -77.223324647985564 | -77.223324647985748 | -77.223324647985748 | -77.223324647987056 | -77.223324647992939 | -77.223324647992996 | -77.223324647992996 | -77.223324647992982 | -77.223324647992825 | -77.223324647988207 | -77.223324647984782 | -77.223324647984811 | -77.223324647984811 | -77.223324647984711 | -77.223324647984739 | -77.223324647984796 | -77.223324647986928 | -77.223324647984811 | -77.223324648022455 | 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 | 5.50374e-16 | 0 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420317 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -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 | -77.461096482422946 | 3.33893e-14 | 0 | -77.461096482423017 | -77.461096482420359 | -77.461096482422946 | -77.461096482420359 | -77.461096482423017 | -77.461096482420359 | -77.461096482422946 | -77.461096482423812 | -77.461096482423812 | -77.461096482420359 | -77.461096482420359 | -77.461096482423628 | -77.461096482420359 | -77.461096482422960 | -77.461096482423017 | -77.461096482423017 | -77.461096482423017 | -77.461096482423017 | -77.461096482422988 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482423017 | -77.461096482420359 | 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 | -118.530158827853 | 7.27746e-14 | 0 | -118.530158827853711 | -118.530158827845497 | -118.530158827853711 | -118.530158827844645 | -118.530158827853882 | -118.530158827845440 | -118.530158827853768 | -118.530158827853001 | -118.530158827853029 | -118.530158827844645 | -118.530158827844645 | -118.530158827852972 | -118.530158827845099 | -118.530158827853711 | -118.530158827853654 | -118.530158827853768 | -118.530158827853597 | -118.530158827853725 | -118.530158827853725 | -118.530158827844758 | -118.530158827844545 | -118.530158827845057 | -118.530158827844645 | -118.530158827853725 | -118.530158827844375 | 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 | -118.5301588278507 | 2.60046e-13 | 0 | -118.530158827850585 | -118.530158827850613 | -118.530158827851494 | -118.530158827850215 | -118.530158827851153 | -118.530158827854365 | -118.530158827849220 | -118.530158827852290 | -118.530158827852233 | -118.530158827849760 | -118.530158827852091 | -118.530158827851608 | -118.530158827852091 | -118.530158827850414 | -118.530158827851437 | -118.530158827849903 | -118.530158827850698 | -118.530158827846378 | -118.530158827819875 | -118.530158827824636 | -118.530158827851523 | -118.530158827851366 | -118.530158827854763 | -118.530158827846378 | -118.530158827849064 | 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 | 6.47418e-15 | 0 | -118.530158827854791 | -118.530158827855132 | -118.530158827854621 | -118.530158827855445 | -118.530158827854819 | -118.530158827855246 | -118.530158827854848 | -118.530158827855644 | -118.530158827855558 | -118.530158827855217 | -118.530158827855217 | -118.530158827855246 | -118.530158827855246 | -118.530158827854621 | -118.530158827854962 | -118.530158827855018 | -118.530158827854848 | -118.530158827855146 | -118.530158827854805 | -118.530158827855900 | -118.530158827855118 | -118.530158827855033 | -118.530158827855217 | -118.530158827855146 | -118.530158827854919 | 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 | 1.28421e-15 | 0 | -77.461096432231159 | -77.461096432231273 | -77.461096432231159 | -77.461096432231216 | -77.461096432231159 | -77.461096432231287 | -77.461096432231159 | -77.461096432231315 | -77.461096432231301 | -77.461096432231216 | -77.461096432231230 | -77.461096432231301 | -77.461096432231258 | -77.461096432231145 | -77.461096432231159 | -77.461096432231173 | -77.461096432231159 | -77.461096432231173 | -77.461096432231230 | -77.461096432231216 | -77.461096432231287 | -77.461096432231230 | -77.461096432231159 | -77.461096432231230 | 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 | 6.23859e-15 | 0 | -77.448416774070552 | -77.448416774070523 | -77.448416774070523 | -77.448416774070637 | -77.448416774070679 | -77.448416774070765 | -77.448416774070637 | -77.448416774070878 | -77.448416774070893 | -77.448416774070438 | -77.448416774070452 | -77.448416774070864 | -77.448416774070466 | -77.448416774070523 | -77.448416774070537 | -77.448416774070523 | -77.448416774070523 | -77.448416774070751 | -77.448416774070722 | -77.448416774070452 | -77.448416774070438 | -77.448416774070495 | -77.448416774070452 | -77.448416774070751 | -77.448416774070040 | 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 | -77.44841677406859 | 2.31195e-14 | 0 | -77.448416774069074 | -77.448416774066800 | -77.448416774068548 | -77.448416774067127 | -77.448416774067780 | -77.448416774068505 | -77.448416774068164 | -77.448416774069358 | -77.448416774068590 | -77.448416774069457 | -77.448416774069457 | -77.448416774068761 | -77.448416774066800 | -77.448416774068804 | -77.448416774068164 | -77.448416774068150 | -77.448416774068036 | -77.448416774069045 | -77.448416774067937 | -77.448416774068875 | -77.448416774069202 | -77.448416774068306 | -77.448416774069443 | -77.448416774069045 | -77.448416774069017 | 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 | -77.448416774070708 | 4.03674e-15 | 0 | -77.448416774070651 | -77.448416774070878 | -77.448416774070651 | -77.448416774070978 | -77.448416774070608 | -77.448416774070836 | -77.448416774070580 | -77.448416774070708 | -77.448416774070694 | -77.448416774071021 | -77.448416774070907 | -77.448416774070793 | -77.448416774070907 | -77.448416774070651 | -77.448416774070623 | -77.448416774070623 | -77.448416774070623 | -77.448416774070580 | -77.448416774070623 | -77.448416774070992 | -77.448416774070978 | -77.448416774070822 | -77.448416774070907 | -77.448416774070580 | -77.448416774070964 | 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 | -77.447361627232738 | -77.447361627232766 | -77.447361627232681 | -77.447361627232752 | -77.447361627232681 | -77.447361627232780 | -77.447361627232851 | -77.447361627232851 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232681 | -77.447361627232766 | -77.447361627232738 | -77.447361627232766 | -77.447361627232780 | -77.447361627232738 | -77.447361627232766 | -77.447361627232667 | -77.447361627232681 | -77.447361627232652 | -77.447361627232652 | -77.447361627232738 | -77.447361627232695 | 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 | -118.468476040377340 | -118.468476040377197 | -118.468476040377169 | -118.468476040377197 | -118.468476040377169 | -118.468476040377141 | -118.468476040377197 | -118.468476040377197 | -118.468476040377169 | -118.468476040377169 | -118.468476040377141 | -118.468476040377169 | -118.468476040377084 | -118.468476040377141 | -118.468476040377197 | -118.468476040377197 | -118.468476040377226 | -118.468476040377169 | -118.468476040377226 | -118.468476040377311 | -118.468476040377197 | -118.468476040377226 | -118.468476040377226 | -118.468476040377254 | 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 | -77.400614122543814 | -77.400614122543701 | -77.400614122543729 | -77.400614122543729 | -77.400614122543814 | -77.400614122543715 | -77.400614122543686 | -77.400614122543686 | -77.400614122543786 | -77.400614122543701 | -77.400614122543644 | -77.400614122543729 | -77.400614122543743 | -77.400614122543701 | -77.400614122543729 | -77.400614122543729 | -77.400614122543701 | -77.400614122543701 | -77.400614122543786 | -77.400614122543743 | -77.400614122543786 | -77.400614122543772 | -77.400614122543701 | -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 | -77.451043466455232 | -77.451043466455303 | -77.451043466455360 | -77.451043466455346 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455289 | -77.451043466455317 | -77.451043466455289 | -77.451043466455303 | -77.451043466455289 | -77.451043466455317 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455289 | -77.451043466455218 | -77.451043466455317 | -77.451043466455218 | 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 | -118.46179904311485 | 2.99904e-15 | 0 | -118.461799043114780 | -118.461799043115150 | -118.461799043114723 | -118.461799043115093 | -118.461799043114752 | -118.461799043115207 | -118.461799043114752 | -118.461799043114667 | -118.461799043114723 | -118.461799043115036 | -118.461799043115064 | -118.461799043114752 | -118.461799043115121 | -118.461799043114695 | -118.461799043114695 | -118.461799043114667 | -118.461799043114723 | -118.461799043114851 | -118.461799043114794 | -118.461799043115150 | -118.461799043115136 | -118.461799043115192 | -118.461799043115150 | -118.461799043114851 | -118.461799043115136 | 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 | 1.83602e-15 | 0 | -77.400354384089582 | -77.400354384089752 | -77.400354384089553 | -77.400354384089695 | -77.400354384089610 | -77.400354384089724 | -77.400354384089582 | -77.400354384089638 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089695 | -77.400354384089610 | -77.400354384089638 | -77.400354384089638 | -77.400354384089638 | -77.400354384089610 | -77.400354384089553 | -77.400354384089724 | -77.400354384089752 | -77.400354384089809 | -77.400354384089724 | -77.400354384089610 | -77.400354384089766 | 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 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549195 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549209 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -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 | 1.67944e-15 | 0 | -118.463066793266336 | -118.463066793266393 | -118.463066793266279 | -118.463066793266449 | -118.463066793266279 | -118.463066793266506 | -118.463066793266279 | -118.463066793266307 | -118.463066793266307 | -118.463066793266279 | -118.463066793266336 | -118.463066793266250 | -118.463066793266279 | -118.463066793266336 | -118.463066793266336 | -118.463066793266279 | -118.463066793266336 | -118.463066793266421 | -118.463066793266421 | -118.463066793266449 | -118.463066793266478 | -118.463066793266535 | -118.463066793266449 | -118.463066793266421 | -118.463066793266478 | 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 | -77.402157165972923 | 9.17988e-16 | 0 | -77.402157165972909 | -77.402157165972952 | -77.402157165972923 | -77.402157165972980 | -77.402157165972937 | -77.402157165972994 | -77.402157165972923 | -77.402157165972866 | -77.402157165972881 | -77.402157165972952 | -77.402157165972937 | -77.402157165972852 | -77.402157165972952 | -77.402157165972881 | -77.402157165972881 | -77.402157165972923 | -77.402157165972909 | -77.402157165972909 | -77.402157165972881 | -77.402157165972994 | -77.402157165972937 | -77.402157165972966 | -77.402157165972994 | -77.402157165972909 | -77.402157165972994 | 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 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -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 | 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 | -118.46306737391546 | 3.59881e-15 | 0 | -118.463067373915493 | -118.463067373915152 | -118.463067373915550 | -118.463067373915095 | -118.463067373915578 | -118.463067373915095 | -118.463067373915578 | -118.463067373915408 | -118.463067373915521 | -118.463067373915038 | -118.463067373915095 | -118.463067373915464 | -118.463067373915209 | -118.463067373915464 | -118.463067373915464 | -118.463067373915493 | -118.463067373915493 | -118.463067373915635 | -118.463067373915578 | -118.463067373915095 | -118.463067373915095 | -118.463067373915095 | -118.463067373915095 | -118.463067373915635 | -118.463067373915152 | 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 | 1.46878e-15 | 0 | -77.402162598499288 | -77.402162598499174 | -77.402162598499302 | -77.402162598499260 | -77.402162598499316 | -77.402162598499274 | -77.402162598499331 | -77.402162598499189 | -77.402162598499217 | -77.402162598499288 | -77.402162598499288 | -77.402162598499217 | -77.402162598499231 | -77.402162598499316 | -77.402162598499316 | -77.402162598499316 | -77.402162598499316 | -77.402162598499345 | -77.402162598499345 | -77.402162598499260 | -77.402162598499260 | -77.402162598499174 | -77.402162598499260 | -77.402162598499345 | -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 | -118.471207246616814 | -118.471207246616927 | -118.471207246617155 | -118.471207246616984 | -118.471207246616984 | -118.471207246616871 | -118.471207246616899 | -118.471207246616899 | -118.471207246617269 | -118.471207246617155 | -118.471207246616871 | -118.471207246616927 | -118.471207246616899 | -118.471207246616956 | -118.471207246616984 | -118.471207246616984 | -118.471207246617027 | -118.471207246616970 | -118.471207246617155 | -118.471207246617141 | -118.471207246616970 | -118.471207246617212 | -118.471207246617027 | -118.471207246617141 | Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | |||||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | 54 | 1.0e-14 | 0.045987 | 0.045987 | 0.534956 | 1 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.021386 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 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 | 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 | 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 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | |||||
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | -619.588154772236749 | -619.58815477223482 | 2.45874e-14 | 0 | -619.588154772236749 | -619.588154772233338 | -619.588154772236294 | -619.588154772227767 | -619.588154772235612 | -619.588154772229927 | -619.588154772235271 | -619.588154772237317 | -619.588154772237658 | -619.588154772226403 | -619.588154772227995 | -619.588154772250050 | -619.588154772234361 | -619.588154772237317 | -619.588154772235043 | -619.588154772235953 | -619.588154772235498 | -619.588154772234816 | -619.588154772236066 | -619.588154772226858 | -619.588154772225266 | -619.588154772231974 | -619.588154772226403 | -619.588154772234816 | -619.588154772229814 | 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 | -77.426302152734991 | -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 | -77.426302152735047 | -77.426302152735062 | -77.426302152735062 | -77.426302152735047 | -77.426302152735005 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | 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 | 2.20382e-15 | 0 | -77.379440574247923 | -77.379440574248136 | -77.379440574247923 | -77.379440574248093 | -77.379440574247937 | -77.379440574248122 | -77.379440574247923 | -77.379440574247965 | -77.379440574247951 | -77.379440574248079 | -77.379440574248108 | -77.379440574247951 | -77.379440574248136 | -77.379440574247923 | -77.379440574247937 | -77.379440574247951 | -77.379440574247965 | -77.379440574247937 | -77.379440574247909 | -77.379440574248079 | -77.379440574248108 | -77.379440574248136 | -77.379440574248079 | -77.379440574247937 | -77.379440574248122 | 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 | 1.10201e-15 | 0 | -77.372160495540030 | -77.372160495540030 | -77.372160495540030 | -77.372160495539958 | -77.372160495540072 | -77.372160495539958 | -77.372160495540058 | -77.372160495540058 | -77.372160495540072 | -77.372160495540015 | -77.372160495540044 | -77.372160495540044 | -77.372160495540072 | -77.372160495540030 | -77.372160495540015 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540001 | -77.372160495539944 | -77.372160495540001 | -77.372160495540015 | -77.372160495540058 | -77.372160495539944 | 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 | 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 | 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 | 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 | 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 | -0.217671791223E-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 | 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 | Fist/regtest-8/water_2.inp | ||
| Fist/regtest-8/water_vel.inp | 2 | 6.0e-12 | 0.000326955141886 | 0.00032695514188700001 | 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 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp | 11 | 1.0e-14 | -0.042220196274469 | -0.042220196274468998 | 0 | 0 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | -0.042220196274469 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp | ||
| 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp | 11 | 1.0e-14 | -0.013627897615541 | -0.013627897615541 | 0 | 0 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | -0.013627897615541 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp | ||
| 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 | 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 | -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 | -0.017867347123746 | -0.017867347123746 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp | 11 | 1.0e-14 | -0.009308267460805 | -0.0093082674608050003 | 0 | 0 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | -0.009308267460805 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp | 11 | 1.0e-14 | -0.013541761918287 | -0.013541761918287 | 0 | 0 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | -0.013541761918287 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp | 11 | 1.0e-14 | -0.013547717058452 | -0.013547717058451999 | 0 | 0 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | -0.013547717058452 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp | 11 | 1.0e-14 | -0.017781211426492 | -0.017781211426492 | 0 | 0 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | -0.017781211426492 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp | 11 | 1.0e-14 | -0.018760891088475 | -0.018760891088475 | 0 | 0 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | -0.018760891088475 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp | 11 | 1.0e-14 | -0.019827415407600 | -0.0198274154076 | 0 | 0 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | -0.019827415407600 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp | 11 | 1.0e-14 | -0.020226465296415 | -0.020226465296414999 | 0 | 0 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | -0.020226465296415 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp | 11 | 1.0e-14 | -0.021292989615903 | -0.021292989615903 | 0 | 0 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | -0.021292989615903 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp | 11 | 1.0e-14 | -0.003459594703247 | -0.003459594703247 | 0 | 0 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | -0.003459594703247 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp | 11 | 1.0e-14 | -0.004521503598070 | -0.0045215035980700003 | 0 | 0 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | -0.004521503598070 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp | 11 | 1.0e-14 | -0.004925168911187 | -0.0049251689111869997 | 0 | 0 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | -0.004925168911187 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp | 11 | 1.0e-14 | -0.005987077806373 | -0.005987077806373 | 0 | 0 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | -0.005987077806373 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp | 11 | 1.0e-14 | -0.000814275875328 | -0.00081427587532800002 | 0 | 0 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | -0.000814275875328 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp | 11 | 1.0e-14 | -0.001872852507024 | -0.001872852507024 | 0 | 0 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | -0.001872852507024 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp | 11 | 1.0e-14 | -0.002279850083268 | -0.0022798500832680001 | 0 | 0 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | -0.002279850083268 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp | 11 | 1.0e-14 | -0.003338426715327 | -0.0033384267153270001 | 0 | 0 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | -0.003338426715327 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp | 11 | 3.0e-12 | -0.000728285693633 | -0.00072828569363299995 | 0 | 0 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp | 11 | 1.0e-14 | -0.001786716809771 | -0.0017867168097710001 | 0 | 0 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | -0.001786716809771 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp | 11 | 1.0e-14 | -0.002193859901574 | -0.0021938599015740002 | 0 | 0 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | -0.002193859901574 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp | 11 | 1.0e-14 | -0.003252291018073 | -0.0032522910180730002 | 0 | 0 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | -0.003252291018073 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp | 11 | 1.0e-14 | -0.015365331029956 | -0.015365331029956001 | 0 | 0 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | -0.015365331029956 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp | 11 | 1.0e-14 | -0.013785969306494 | -0.013785969306494001 | 0 | 0 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | -0.013785969306494 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp | 11 | 1.0e-14 | -0.015365331029952 | -0.015365331029952 | 0 | 0 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | -0.015365331029952 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp | 11 | 1.0e-14 | -0.013785969306490 | -0.01378596930649 | 0 | 0 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | -0.013785969306490 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp | 11 | 1.0e-14 | -0.000064034644727 | -6.4034644726999995e-05 | 0 | 0 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | -0.000064034644727 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp | 11 | 1.0e-14 | 0.001519942503036 | 0.001519942503036 | 0 | 0 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | 0.001519942503036 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp | 11 | 1.0e-14 | -0.000064034644724 | -6.4034644723999994e-05 | 0 | 0 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | -0.000064034644724 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp | 11 | 1.0e-14 | 0.001519942503040 | 0.0015199425030400001 | 0 | 0 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | 0.001519942503040 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp | 11 | 1.0e-14 | 0.002581284183192 | 0.0025812841831919999 | 0 | 0 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | 0.002581284183192 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp | 11 | 1.0e-14 | 0.004168593594083 | 0.0041685935940829998 | 0 | 0 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | 0.004168593594083 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp | 11 | 1.0e-14 | 0.002581284183195 | 0.0025812841831950001 | 0 | 0 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | 0.002581284183195 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp | 11 | 1.0e-14 | 0.004168593594086 | 0.004168593594086 | 0 | 0 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | 0.004168593594086 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp | 11 | 1.0e-14 | 0.002667274364886 | 0.0026672743648860002 | 0 | 0 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | 0.002667274364886 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp | 11 | 1.0e-14 | 0.004254729291336 | 0.0042547292913360001 | 0 | 0 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | 0.004254729291336 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp | 11 | 1.0e-14 | 0.002667274364889 | 0.002667274364889 | 0 | 0 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | 0.002667274364889 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp | ||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp | 11 | 1.0e-14 | 0.004254729291340 | 0.0042547292913400004 | 0 | 0 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | 0.004254729291340 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp | 11 | 1.0e-14 | -0.041787424987134 | -0.041787424987134003 | 0 | 0 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | -0.041787424987134 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp | 11 | 4.0e-14 | -0.051399456590101 | -0.051399456590100999 | 1.94399e-14 | 0 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590100 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | -0.051399456590101 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp | 11 | 1.0e-14 | -0.058213303930123 | -0.058213303930123 | 0 | 0 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | -0.058213303930123 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp | 11 | 3.0e-14 | -0.067825285296427 | -0.067825285296426993 | 1.49366e-14 | 0 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296428 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp | 11 | 1.0e-14 | -0.026486128601906 | -0.026486128601905998 | 0 | 0 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | -0.026486128601906 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp | 11 | 6.0e-14 | -0.036093544780570 | -0.036093544780570003 | 0 | 0 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | -0.036093544780570 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp | 11 | 1.0e-14 | -0.042912007544895 | -0.042912007544894999 | 0 | 0 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | -0.042912007544895 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp | 11 | 1.0e-14 | -0.052519373486897 | -0.052519373486897003 | 0 | 0 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | -0.052519373486897 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp | 11 | 1.0e-14 | -0.023840809773987 | -0.023840809773987 | 0 | 0 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | -0.023840809773987 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp | 11 | 1.0e-14 | -0.033444893689524 | -0.033444893689523997 | 0 | 0 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | -0.033444893689524 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp | 11 | 1.0e-14 | -0.040266688716976 | -0.040266688716976001 | 0 | 0 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | -0.040266688716976 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp | 11 | 1.0e-14 | -0.049870722395851 | -0.049870722395850997 | 0 | 0 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | -0.049870722395851 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp | 11 | 1.0e-14 | -0.023754819592293 | -0.023754819592292999 | 0 | 0 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | -0.023754819592293 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp | 11 | 1.0e-14 | -0.033358757992271 | -0.033358757992270997 | 0 | 0 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | -0.033358757992271 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp | 11 | 5.0e-14 | -0.040180698535282 | -0.040180698535282 | 2.48677e-14 | 0 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp | 11 | 1.0e-14 | -0.049784586698598 | -0.049784586698597998 | 0 | 0 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | -0.049784586698598 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp | 11 | 1.0e-14 | -0.028039341778118 | -0.028039341778117999 | 0 | 0 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | -0.028039341778118 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp | 11 | 1.0e-14 | -0.035534664456785 | -0.035534664456784999 | 0 | 0 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | -0.035534664456785 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp | 11 | 1.0e-14 | -0.032272133723720 | -0.032272133723720002 | 0 | 0 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | -0.032272133723720 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp | 11 | 1.0e-14 | -0.039767406255664 | -0.039767406255664002 | 0 | 0 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | -0.039767406255664 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp | 11 | 1.0e-14 | -0.012738045392889 | -0.012738045392889001 | 0 | 0 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | -0.012738045392889 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp | 11 | 1.0e-13 | -0.020228752647254 | -0.020228752647254 | 0 | 0 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | -0.020228752647254 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp | 11 | 1.0e-14 | -0.016970837338492 | -0.016970837338492001 | 0 | 0 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | -0.016970837338492 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp | 11 | 1.0e-14 | -0.024461494446134 | -0.024461494446134002 | 0 | 0 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | -0.024461494446134 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp | 11 | 1.0e-14 | -0.010092726564970 | -0.010092726564969999 | 0 | 0 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | -0.010092726564970 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp | 11 | 1.0e-14 | -0.017580101556208 | -0.017580101556208001 | 0 | 0 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | -0.017580101556208 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp | 11 | 1.0e-14 | -0.014325518510573 | -0.014325518510572999 | 0 | 0 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | -0.014325518510573 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp | 11 | 1.0e-14 | -0.021812843355088 | -0.021812843355087999 | 0 | 0 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | -0.021812843355088 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp | 11 | 1.0e-14 | -0.010006736383276 | -0.010006736383276 | 0 | 0 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | -0.010006736383276 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp | 11 | 1.0e-14 | -0.017493965858955 | -0.017493965858955001 | 0 | 0 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | -0.017493965858955 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp | 11 | 1.0e-13 | -0.014239528328878001 | -0.014239528328878001 | 7.01709e-14 | 0 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328879 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328879 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp | 11 | 1.0e-14 | -0.021726707657834 | -0.021726707657834 | 0 | 0 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | -0.021726707657834 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp | 11 | 1.0e-14 | -0.019459360010946 | -0.019459360010946 | 0 | 0 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | -0.019459360010946 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp | 11 | 1.0e-14 | -0.023779619348268 | -0.023779619348268 | 0 | 0 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | -0.023779619348268 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp | 11 | 1.0e-14 | -0.020918276566842 | -0.020918276566842 | 0 | 0 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | -0.020918276566842 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp | 11 | 1.0e-14 | -0.025238485847246 | -0.025238485847246001 | 0 | 0 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | -0.025238485847246 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp | 11 | 1.0e-14 | -0.004158063625718 | -0.004158063625718 | 0 | 0 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | -0.004158063625718 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp | 11 | 1.0e-14 | -0.008473707538738 | -0.0084737075387380009 | 0 | 0 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | -0.008473707538738 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp | 11 | 1.0e-14 | -0.005616980181613 | -0.0056169801816130004 | 0 | 0 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | -0.005616980181613 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp | 11 | 1.0e-14 | -0.009932574037716 | -0.009932574037716 | 0 | 0 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | -0.009932574037716 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp | 11 | 1.0e-14 | -0.001512744797799 | -0.0015127447977989999 | 0 | 0 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | -0.001512744797799 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp | 11 | 1.0e-14 | -0.005825056447692 | -0.0058250564476920001 | 0 | 0 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | -0.005825056447692 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp | 11 | 1.0e-14 | -0.002971661353694 | -0.0029716613536939999 | 0 | 0 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | -0.002971661353694 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp | 11 | 1.0e-14 | -0.007283922946670 | -0.0072839229466700002 | 0 | 0 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | -0.007283922946670 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp | 11 | 1.0e-12 | -0.001426754616104 | -0.001426754616104 | 0 | 0 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | -0.001426754616104 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp | 11 | 1.0e-14 | -0.005738920750438 | -0.0057389207504379997 | 0 | 0 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | -0.005738920750438 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp | 11 | 1.0e-14 | -0.002885671172000 | -0.002885671172 | 0 | 0 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | -0.002885671172000 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp | 11 | 1.0e-14 | -0.007197787249416 | -0.0071977872494159998 | 0 | 0 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | -0.007197787249416 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp | 11 | 1.0e-14 | -0.016063799952427 | -0.016063799952426999 | 0 | 0 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | -0.016063799952427 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp | 11 | 1.0e-14 | -0.017738173247161 | -0.017738173247160999 | 0 | 0 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | -0.017738173247161 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp | 11 | 1.0e-14 | -0.016057142300378 | -0.016057142300378 | 0 | 0 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | -0.016057142300378 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp | 11 | 1.0e-14 | -0.017731465537833 | -0.017731465537832999 | 0 | 0 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | -0.017731465537833 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp | 11 | 1.0e-14 | -0.000762503567198 | -0.00076250356719800003 | 0 | 0 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | -0.000762503567198 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp | 11 | 1.0e-14 | -0.002432261437631 | -0.0024322614376309998 | 0 | 0 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | -0.002432261437631 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp | 11 | 1.0e-14 | -0.000755845915150 | -0.00075584591515000005 | 0 | 0 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | -0.000755845915150 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp | 11 | 1.0e-14 | -0.002425553728303 | -0.0024255537283029999 | 0 | 0 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | -0.002425553728303 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp | 11 | 1.0e-14 | 0.001882815260721 | 0.0018828152607210001 | 0 | 0 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | 0.001882815260721 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp | 11 | 1.0e-14 | 0.000216389653415 | 0.000216389653415 | 0 | 0 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | 0.000216389653415 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp | 11 | 1.0e-14 | 0.001889472912769 | 0.001889472912769 | 0 | 0 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | 0.001889472912769 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp | 11 | 9.0e-12 | 0.000223097362743 | 0.00022309736274300001 | 4.48229e-12 | 0 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362744 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362744 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp | 11 | 1.0e-14 | 0.001968805442415 | 0.0019688054424150002 | 0 | 0 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | 0.001968805442415 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp | 11 | 1.0e-14 | 0.000302525350669 | 0.00030252535066900002 | 0 | 0 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | 0.000302525350669 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp | 11 | 1.0e-14 | 0.001975463094463 | 0.0019754630944630001 | 0 | 0 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | 0.001975463094463 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp | ||
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp | 11 | 1.0e-14 | 0.000309233059997 | 0.000309233059997 | 0 | 0 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | 0.000309233059997 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp | ||
| Fist/regtest-field/efield_md.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 | Fist/regtest-field/efield_md.inp | ||
| Fist/regtest-gauss/g_d.g_d.inp | 11 | 1.0e-14 | 0.002890736790409 | 0.0028907367904090001 | 0 | 0 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | 0.002890736790409 | Fist/regtest-gauss/g_d.g_d.inp | ||
| Fist/regtest-gauss/g_d.p_d.inp | 11 | 1.0e-14 | 0.001676117356686 | 0.0016761173566859999 | 0 | 0 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | Fist/regtest-gauss/g_d.p_d.inp | ||
| Fist/regtest-gauss/gc_.gcd.inp | 11 | 1.0e-14 | -0.195304427242750 | -0.19530442724274999 | 0 | 0 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | -0.195304427242750 | Fist/regtest-gauss/gc_.gcd.inp | ||
| Fist/regtest-gauss/gc_.gq_.inp | 11 | 1.0e-14 | -0.240496263356153 | -0.24049626335615301 | 0 | 0 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | -0.240496263356153 | Fist/regtest-gauss/gc_.gq_.inp | ||
| Fist/regtest-gauss/gc_.pcd.inp | 11 | 1.0e-14 | -0.186788602367862 | -0.18678860236786199 | 5.34937e-15 | 0 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367863 | -0.186788602367862 | -0.186788602367862 | Fist/regtest-gauss/gc_.pcd.inp | ||
| Fist/regtest-gauss/gcd.gcd.inp | 11 | 1.0e-14 | -0.237489897094127 | -0.23748989709412699 | 0 | 0 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | -0.237489897094127 | Fist/regtest-gauss/gcd.gcd.inp | ||
| Fist/regtest-gauss/gcd.pcd.inp | 11 | 1.0e-14 | -0.210803365501400 | -0.2108033655014 | 0 | 0 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | Fist/regtest-gauss/gcd.pcd.inp | ||
| Fist/regtest-gauss/gss-gss.inp | 11 | 1.0e-14 | -0.141427140569007 | -0.14142714056900699 | 0 | 0 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | -0.141427140569007 | Fist/regtest-gauss/gss-gss.inp | ||
| Fist/regtest-gauss/gss-gsscs.inp | 11 | 1.0e-14 | -0.178953914220066 | -0.17895391422006601 | 0 | 0 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | -0.178953914220066 | Fist/regtest-gauss/gss-gsscs.inp | ||
| Fist/regtest-gauss/gss-pntcs.inp | 11 | 1.0e-14 | -0.166636417376163 | -0.166636417376163 | 0 | 0 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | -0.166636417376163 | Fist/regtest-gauss/gss-pntcs.inp | ||
| Fist/regtest-gauss/gsscs-gsscs.inp | 11 | 1.0e-14 | -0.157193249321371 | -0.15719324932137099 | 0 | 0 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | -0.157193249321371 | Fist/regtest-gauss/gsscs-gsscs.inp | ||
| Fist/regtest-gauss/p_d.g_d.inp | 11 | 1.0e-14 | 0.001676117356686 | 0.0016761173566859999 | 0 | 0 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | 0.001676117356686 | Fist/regtest-gauss/p_d.g_d.inp | ||
| Fist/regtest-gauss/p_d.p_d.inp | 11 | 1.0e-14 | 0.003912081049702 | 0.0039120810497019999 | 0 | 0 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | 0.003912081049702 | Fist/regtest-gauss/p_d.p_d.inp | ||
| Fist/regtest-gauss/pc_.gcd.inp | 11 | 1.0e-14 | -0.186788602367862 | -0.18678860236786199 | 5.34937e-15 | 0 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367863 | -0.186788602367862 | -0.186788602367862 | Fist/regtest-gauss/pc_.gcd.inp | ||
| Fist/regtest-gauss/pc_.gq_.inp | 11 | 1.0e-14 | -0.212546527552354 | -0.21254652755235401 | 0 | 0 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | -0.212546527552354 | Fist/regtest-gauss/pc_.gq_.inp | ||
| Fist/regtest-gauss/pc_.pcd.inp | 11 | 1.0e-14 | -0.190337985083343 | -0.19033798508334299 | 0 | 0 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | -0.190337985083343 | Fist/regtest-gauss/pc_.pcd.inp | ||
| Fist/regtest-gauss/pc_.pq_.inp | 11 | 1.0e-14 | -0.251871329336476 | -0.25187132933647599 | 0 | 0 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | -0.251871329336476 | Fist/regtest-gauss/pc_.pq_.inp | ||
| Fist/regtest-gauss/pcd.gcd.inp | 11 | 1.0e-14 | -0.210803365501400 | -0.2108033655014 | 0 | 0 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | -0.210803365501400 | Fist/regtest-gauss/pcd.gcd.inp | ||
| Fist/regtest-gauss/pcd.pcd.inp | 11 | 1.0e-14 | -0.247802765044786 | -0.24780276504478599 | 0 | 0 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | -0.247802765044786 | Fist/regtest-gauss/pcd.pcd.inp | ||
| Fist/regtest-gauss/pnt-gss.inp | 11 | 1.0e-14 | -0.191065289715061 | -0.19106528971506101 | 0 | 0 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | -0.191065289715061 | Fist/regtest-gauss/pnt-gss.inp | ||
| Fist/regtest-gauss/pnt-gsscs.inp | 11 | 1.0e-14 | -0.213789292944910 | -0.21378929294491 | 0 | 0 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | -0.213789292944910 | Fist/regtest-gauss/pnt-gsscs.inp | ||
| Fist/regtest-gauss/pnt-pnt.inp | 11 | 1.0e-14 | -0.205901899421172 | -0.20590189942117201 | 0 | 0 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | -0.205901899421172 | Fist/regtest-gauss/pnt-pnt.inp | ||
| Fist/regtest-gauss/pnt-pntcs.inp | 11 | 1.0e-14 | -0.206857725628395 | -0.20685772562839499 | 0 | 0 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | -0.206857725628395 | Fist/regtest-gauss/pnt-pntcs.inp | ||
| Fist/regtest-gauss/pntcs-gsscs.inp | 11 | 1.0e-14 | -0.206348926910702 | -0.206348926910702 | 0 | 0 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | -0.206348926910702 | Fist/regtest-gauss/pntcs-gsscs.inp | ||
| Fist/regtest-gauss/pntcs-pntcs.inp | 11 | 1.0e-14 | -0.202570939121215 | -0.20257093912121499 | 0 | 0 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | -0.202570939121215 | Fist/regtest-gauss/pntcs-pntcs.inp | ||
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -35.644084174653557 | -35.644084174653543 | 5.98031e-15 | 0 | -35.644084174653521 | -35.644084174653585 | -35.644084174653486 | -35.644084174653564 | -35.644084174653500 | -35.644084174653642 | -35.644084174653507 | -35.644084174653500 | -35.644084174653500 | -35.644084174653486 | -35.644084174653528 | -35.644084174653514 | -35.644084174653528 | -35.644084174653486 | -35.644084174653500 | -35.644084174653543 | -35.644084174653557 | -35.644084174653614 | -35.644084174653614 | -35.644084174653756 | -35.644084174653685 | -35.644084174653713 | -35.644084174653649 | -35.644084174653614 | -35.644084174653734 | -35.644084174653472 | -35.644084174653628 | -35.644084174653543 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | ||
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 8.0e-10 | -35.644084152053679 | -35.644084152075941 | 4.00651e-10 | 0 | -35.644084166105984 | -35.644084165843438 | -35.644084152004453 | -35.644084150917621 | -35.644084166334679 | -35.644084152075941 | -35.644084151859907 | -35.644084165454828 | -35.644084151601362 | -35.644084152064977 | -35.644084165808785 | -35.644084151575179 | -35.644084166032002 | -35.644084150942113 | -35.644084166118823 | -35.644084151570901 | -35.644084166335951 | -35.644084166356784 | -35.644084152045941 | -35.644084152060636 | -35.644084152015004 | -35.644084166040940 | -35.644084152021613 | -35.644084152080588 | -35.644084151415171 | -35.644084152086378 | -35.644084166073732 | -35.644084151738674 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 11 | 1.0e-11 | -35.644084203937524 | -35.644084203938029 | 6.83749e-14 | 0 | -35.644084203937524 | -35.644084203937780 | -35.644084203938029 | -35.644084203937915 | -35.644084203938590 | -35.644084203936906 | -35.644084203938341 | -35.644084203938284 | -35.644084203938235 | -35.644084203935591 | -35.644084203935662 | -35.644084203938419 | -35.644084203938107 | -35.644084203937943 | -35.644084203938675 | -35.644084203938874 | -35.644084203939343 | -35.644084203937631 | -35.644084203939045 | -35.644084203938412 | -35.644084203937034 | -35.644084203936544 | -35.644084203938526 | -35.644084203937624 | -35.644084203935634 | -35.644084203938817 | -35.644084203937446 | -35.644084203938334 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | ||
| Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 11 | 2.0e-09 | -35.644084203808582 | -35.64408420415208 | 2.48686e-10 | 0 | -35.644084204959960 | -35.644084195287903 | -35.644084204879107 | -35.644084204214643 | -35.644084204216483 | -35.644084201924969 | -35.644084204960393 | -35.644084204091129 | -35.644084202839466 | -35.644084203532437 | -35.644084195538561 | -35.644084204152080 | -35.644084204875682 | -35.644084200717700 | -35.644084204965722 | -35.644084204067681 | -35.644084195773821 | -35.644084205090067 | -35.644084204372881 | -35.644084205226910 | -35.644084202756204 | -35.644084204827138 | -35.644084204708392 | -35.644084204883718 | -35.644084204033035 | -35.644084205175837 | -35.644084195569100 | -35.644084204074701 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cell_opt_constraint_none.inp | 11 | 1.0e-10 | -1210.562919201514887 | -1210.5629192019137 | 5.49951e-13 | 0 | -1210.562919202424382 | -1210.562919201696104 | -1210.562919201247951 | -1210.562919201553996 | -1210.562919201554223 | -1210.562919201913701 | -1210.562919201441446 | -1210.562919202465991 | -1210.562919202191551 | -1210.562919202561034 | -1210.562919202257262 | -1210.562919201513978 | -1210.562919202492367 | -1210.562919201640398 | -1210.562919201513751 | -1210.562919202487365 | -1210.562919202425292 | -1210.562919201793193 | -1210.562919202229068 | -1210.562919202146531 | -1210.562919201793193 | -1210.562919202146986 | -1210.562919202383000 | -1210.562919201793193 | -1210.562919201792738 | -1210.562919202544890 | -1210.562919201742716 | -1210.562919202539206 | Fist/regtest-opt/cell_opt_constraint_none.inp | ||
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | -1210.460826328278017 | -1210.4608263285115 | 5.47931e-13 | 0 | -1210.460826328215944 | -1210.460826328626354 | -1210.460826328862140 | -1210.460826328943540 | -1210.460826328303483 | -1210.460826327970835 | -1210.460826328662733 | -1210.460826328390795 | -1210.460826328514031 | -1210.460826329037900 | -1210.460826328293479 | -1210.460826328279836 | -1210.460826328915573 | -1210.460826328858502 | -1210.460826328944449 | -1210.460826328771191 | -1210.460826328476969 | -1210.460826328303938 | -1210.460826328511530 | -1210.460826328944677 | -1210.460826328204121 | -1210.460826329056999 | -1210.460826328453322 | -1210.460826328303938 | -1210.460826328279836 | -1210.460826328452870 | -1210.460826328759367 | -1210.460826329174779 | Fist/regtest-opt/cell_opt_constraint_xy.inp | ||
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | -1210.524637046745283 | -1210.5246370467457 | 1.90272e-13 | 0 | -1210.524637046745511 | -1210.524637046938778 | -1210.524637046936277 | -1210.524637046745511 | -1210.524637046745511 | -1210.524637046933549 | -1210.524637046910357 | -1210.524637046761200 | -1210.524637046710950 | -1210.524637046746193 | -1210.524637046745283 | -1210.524637046745511 | -1210.524637046920134 | -1210.524637046956968 | -1210.524637046746420 | -1210.524637046745738 | -1210.524637046746193 | -1210.524637046745511 | -1210.524637046976068 | -1210.524637046745283 | -1210.524637046745283 | -1210.524637046939006 | -1210.524637046745738 | -1210.524637046745511 | -1210.524637046745283 | -1210.524637046745740 | -1210.524637046729822 | -1210.524637046822363 | Fist/regtest-opt/cell_opt_constraint_z.inp | ||
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | -35.644084205321462 | -35.644084205321505 | 4.38556e-15 | 0 | -35.644084205321462 | -35.644084205321420 | -35.644084205321462 | -35.644084205321448 | -35.644084205321548 | -35.644084205321484 | -35.644084205321548 | -35.644084205321519 | -35.644084205321505 | -35.644084205321448 | -35.644084205321441 | -35.644084205321519 | -35.644084205321477 | -35.644084205321462 | -35.644084205321484 | -35.644084205321590 | -35.644084205321583 | -35.644084205321647 | -35.644084205321661 | -35.644084205321491 | -35.644084205321519 | -35.644084205321533 | -35.644084205321469 | -35.644084205321647 | -35.644084205321654 | -35.644084205321512 | -35.644084205321491 | -35.644084205321548 | Fist/regtest-opt/cell_opt_direct_bfgs.inp | ||
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | -35.644084205340675 | -35.644084205340668 | 5.38228e-15 | 0 | -35.644084205340619 | -35.644084205340604 | -35.644084205340647 | -35.644084205340675 | -35.644084205340690 | -35.644084205340604 | -35.644084205340675 | -35.644084205340583 | -35.644084205340590 | -35.644084205340718 | -35.644084205340626 | -35.644084205340583 | -35.644084205340690 | -35.644084205340668 | -35.644084205340597 | -35.644084205340718 | -35.644084205340761 | -35.644084205340761 | -35.644084205340810 | -35.644084205340604 | -35.644084205340754 | -35.644084205340860 | -35.644084205340619 | -35.644084205340747 | -35.644084205340619 | -35.644084205340583 | -35.644084205340640 | -35.644084205340747 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | ||
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 2.0e-14 | -35.644084195146633 | -35.644084195146647 | 9.16982e-15 | 0 | -35.644084195146561 | -35.644084195146498 | -35.644084195146640 | -35.644084195146959 | -35.644084195146661 | -35.644084195146647 | -35.644084195146647 | -35.644084195146633 | -35.644084195146647 | -35.644084195146561 | -35.644084195146633 | -35.644084195146654 | -35.644084195146490 | -35.644084195146647 | -35.644084195146540 | -35.644084195146654 | -35.644084195146746 | -35.644084195146824 | -35.644084195146753 | -35.644084195146576 | -35.644084195146945 | -35.644084195146974 | -35.644084195146682 | -35.644084195146753 | -35.644084195146590 | -35.644084195146675 | -35.644084195146668 | -35.644084195146696 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp | ||
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 1.0e-11 | -35.644084204213243 | -35.644084204240762 | 8.1406e-12 | 0 | -35.644084204197767 | -35.644084204242986 | -35.644084204154382 | -35.644084204254213 | -35.644084204265141 | -35.644084204252025 | -35.644084204265027 | -35.644084204231916 | -35.644084204240428 | -35.644084204244429 | -35.644084204255954 | -35.644084204185816 | -35.644084204160343 | -35.644084203950598 | -35.644084204207623 | -35.644084204262917 | -35.644084204264743 | -35.644084204128596 | -35.644084204163022 | -35.644084204216632 | -35.644084204265539 | -35.644084204264566 | -35.644084204240762 | -35.644084204128596 | -35.644084204102178 | -35.644084204253126 | -35.644084204250923 | -35.644084204151639 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp | ||
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | -35.644084195558335 | -35.644084194633429 | 6.06548e-10 | 0 | -35.644084196494788 | -35.644084195025172 | -35.644084192244762 | -35.644084190083106 | -35.644084186216482 | -35.644084173013574 | -35.644084201330060 | -35.644084195587936 | -35.644084194893971 | -35.644084185570584 | -35.644084203227585 | -35.644084191882129 | -35.644084194633429 | -35.644084196835486 | -35.644084196468690 | -35.644084202377549 | -35.644084195044442 | -35.644084185650300 | -35.644084187272355 | -35.644084188215544 | -35.644084176345643 | -35.644084205200080 | -35.644084185834934 | -35.644084204414796 | -35.644084182385662 | -35.644084199287633 | -35.644084186683841 | -35.644084176090715 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | -129.12247913626771 | -129.12247913619828 | 4.89303e-11 | 0 | -129.122479135993331 | -129.122479140783156 | -129.122479137795580 | -129.122479137384289 | -129.122479134608710 | -129.122479137751810 | -129.122479133575894 | -129.122479130074993 | -129.122479130401587 | -129.122479138538495 | -129.122479139412860 | -129.122479130025368 | -129.122479134516254 | -129.122479137038169 | -129.122479134243463 | -129.122479136267714 | -129.122479136507479 | -129.122479135332526 | -129.122479132608817 | -129.122479136198280 | -129.122479142240650 | -129.122479141835782 | -129.122479141407695 | -129.122479135332526 | -129.122479139368068 | -129.122479129880276 | -129.122479139817528 | -129.122479133349088 | Fist/regtest-opt/cell_sym_cubic.inp | ||
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | -129.05206532770148 | -129.05206532874496 | 1.05956e-10 | 0 | -129.052065320037769 | -129.052065339134998 | -129.052065328744959 | -129.052065325981090 | -129.052065324335643 | -129.052065321516409 | -129.052065329376347 | -129.052065329441291 | -129.052065325529611 | -129.052065335778252 | -129.052065340168610 | -129.052065318995346 | -129.052065330817015 | -129.052065319004498 | -129.052065315071161 | -129.052065328135541 | -129.052065331398410 | -129.052065334064480 | -129.052065325690080 | -129.052065327666611 | -129.052065341693663 | -129.052065332169406 | -129.052065333150807 | -129.052065332845217 | -129.052065333222885 | -129.052065329307283 | -129.052065326391613 | -129.052065326476310 | Fist/regtest-opt/cell_sym_hexagonal.inp | ||
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | -129.28637033131494 | -129.28637032943334 | 1.01661e-09 | 0 | -129.286370283647670 | -129.286370358974239 | -129.286370329433339 | -129.286370295889157 | -129.286370377998708 | -129.286370324521556 | -129.286370338116996 | -129.286370330710412 | -129.286370298247675 | -129.286370362978573 | -129.286370301738742 | -129.286370198000014 | -129.286370337611572 | -129.286370317859166 | -129.286370284109040 | -129.286370330541899 | -129.286370333054094 | -129.286370332778631 | -129.286370299855349 | -129.286370236714646 | -129.286370334124086 | -129.286370342248063 | -129.286370317270695 | -129.286370311512542 | -129.286370311601587 | -129.286370366815703 | -129.286370330629723 | -129.286370315441161 | Fist/regtest-opt/cell_sym_monoclinic.inp | ||
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | -129.23692670296523 | -129.23692670284652 | 9.18603e-13 | 0 | -129.236926702965235 | -129.236926702832022 | -129.236926702923114 | -129.236926702882755 | -129.236926702846517 | -129.236926702786207 | -129.236926702912768 | -129.236926702766084 | -129.236926702836314 | -129.236926702828981 | -129.236926702751816 | -129.236926702844585 | -129.236926702733768 | -129.236926702928798 | -129.236926702904100 | -129.236926702898188 | -129.236926702877327 | -129.236926702834751 | -129.236926702921522 | -129.236926702839298 | -129.236926702814344 | -129.236926702797660 | -129.236926702770006 | -129.236926702856749 | -129.236926702935591 | -129.236926702838190 | -129.236926702888184 | -129.236926702928258 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | ||
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | -129.28637032411459 | -129.28637030898682 | 5.77758e-10 | 0 | -129.286370295064387 | -129.286370383682993 | -129.286370331805642 | -129.286370300582092 | -129.286370303598829 | -129.286370313615009 | -129.286370308986818 | -129.286370303460274 | -129.286370332134027 | -129.286370323920067 | -129.286370316658775 | -129.286370305929069 | -129.286370349353263 | -129.286370309729136 | -129.286370297578060 | -129.286370287097043 | -129.286370299155209 | -129.286370242587736 | -129.286370368987889 | -129.286370239867438 | -129.286370352354908 | -129.286370273776015 | -129.286370338909592 | -129.286370242587736 | -129.286370331964605 | -129.286370284778258 | -129.286370311173812 | -129.286370340524911 | Fist/regtest-opt/cell_sym_none.inp | ||
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | -129.28636945323004 | -129.28636945331959 | 6.88282e-12 | 0 | -129.286369453583376 | -129.286369453116322 | -129.286369453689588 | -129.286369452429739 | -129.286369453627970 | -129.286369453155856 | -129.286369453662587 | -129.286369453318684 | -129.286369453319594 | -129.286369452583187 | -129.286369452602685 | -129.286369453322607 | -129.286369453081420 | -129.286369453674752 | -129.286369453704737 | -129.286369453400283 | -129.286369453630073 | -129.286369453600855 | -129.286369453670460 | -129.286369452851147 | -129.286369452794162 | -129.286369452828950 | -129.286369452711114 | -129.286369453624417 | -129.286369452723392 | -129.286369453366859 | -129.286369452906825 | -129.286369453659603 | Fist/regtest-opt/cell_sym_orthorhombic.inp | ||
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | -129.03437105082563 | -129.03437105082605 | 6.38767e-14 | 0 | -129.034371050829662 | -129.034371050823722 | -129.034371050829321 | -129.034371050821932 | -129.034371050829662 | -129.034371050825030 | -129.034371050828554 | -129.034371050825484 | -129.034371050825627 | -129.034371050826650 | -129.034371050823466 | -129.034371050825087 | -129.034371050826053 | -129.034371050829009 | -129.034371050827872 | -129.034371050828668 | -129.034371050830174 | -129.034371050829463 | -129.034371050828099 | -129.034371050820226 | -129.034371050822841 | -129.034371050820965 | -129.034371050826053 | -129.034371050829634 | -129.034371050821534 | -129.034371050825428 | -129.034371050817811 | -129.034371050829122 | Fist/regtest-opt/cell_sym_rhombohedral.inp | ||
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.23692436527503 | 1.06447e-09 | 0 | -129.236924349628083 | -129.236924502844488 | -129.236924328958423 | -129.236924475098789 | -129.236924353673800 | -129.236924467367714 | -129.236924325851362 | -129.236924362036632 | -129.236924348769691 | -129.236924450501533 | -129.236924449302080 | -129.236924365275030 | -129.236924439210839 | -129.236924348235306 | -129.236924365367599 | -129.236924354439680 | -129.236924336696973 | -129.236924337962478 | -129.236924319837186 | -129.236924500998299 | -129.236924481791476 | -129.236924451274120 | -129.236924470365437 | -129.236924342021524 | -129.236924456758317 | -129.236924365082928 | -129.236924485667117 | -129.236924316584350 | Fist/regtest-opt/cell_sym_tetragonal.inp | ||
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.23692436527503 | 1.05019e-09 | 0 | -129.236924349628083 | -129.236924437860637 | -129.236924324234707 | -129.236924475098789 | -129.236924353673800 | -129.236924466755426 | -129.236924335370674 | -129.236924349295379 | -129.236924345992634 | -129.236924450501533 | -129.236924449302080 | -129.236924365275030 | -129.236924440794667 | -129.236924313241815 | -129.236924365367599 | -129.236924354439680 | -129.236924336696973 | -129.236924342021524 | -129.236924348930046 | -129.236924500998299 | -129.236924481791476 | -129.236924443355747 | -129.236924470365437 | -129.236924342021524 | -129.236924456758317 | -129.236924365082928 | -129.236924498300283 | -129.236924347084539 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp | ||
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | -129.22195126442756 | -129.22195027947399 | 7.8289e-09 | 0 | -129.221950279054965 | -129.221950279060621 | -129.221951289556273 | -129.221950279118204 | -129.221951271511273 | -129.221951291139362 | -129.221951285082184 | -129.221950279213331 | -129.221950279202531 | -129.221950278993233 | -129.221950279082591 | -129.221950279473987 | -129.221951285880579 | -129.221951288721414 | -129.221951275761285 | -129.221951264427560 | -129.221951263911052 | -129.221950278991955 | -129.221951277017837 | -129.221951272887793 | -129.221950279054681 | -129.221951279796286 | -129.221951279186356 | -129.221950278991955 | -129.221950278992210 | -129.221950279366837 | -129.221951290955218 | -129.221950278986810 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp | ||
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | -129.12318608682179 | -129.12318608682085 | 6.9996e-14 | 0 | -129.123186086821761 | -129.123186086825086 | -129.123186086824404 | -129.123186086824433 | -129.123186086823324 | -129.123186086829122 | -129.123186086819942 | -129.123186086819146 | -129.123186086819231 | -129.123186086823921 | -129.123186086825029 | -129.123186086818180 | -129.123186086829890 | -129.123186086819373 | -129.123186086817412 | -129.123186086820851 | -129.123186086820283 | -129.123186086820482 | -129.123186086816560 | -129.123186086829236 | -129.123186086818208 | -129.123186086823040 | -129.123186086826166 | -129.123186086820482 | -129.123186086820510 | -129.123186086819231 | -129.123186086822301 | -129.123186086819118 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp | ||
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | -129.28637032103501 | -129.28637030673153 | 5.17178e-10 | 0 | -129.286370295064387 | -129.286370347403391 | -129.286370279515069 | -129.286370324114586 | -129.286370303598829 | -129.286370279147604 | -129.286370320215212 | -129.286370306731527 | -129.286370284360146 | -129.286370323920067 | -129.286370316658775 | -129.286370305929069 | -129.286370305845168 | -129.286370321513516 | -129.286370297578060 | -129.286370287097043 | -129.286370299155209 | -129.286370316709082 | -129.286370311673807 | -129.286370239867438 | -129.286370352354908 | -129.286370306521434 | -129.286370338909592 | -129.286370242587736 | -129.286370331964605 | -129.286370284778258 | -129.286370359177056 | -129.286370338796615 | Fist/regtest-opt/cell_sym_triclinic.inp | ||
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -34.187394923767854 | -34.187394923767897 | 1.24703e-15 | 0 | -34.187394923767854 | -34.187394923767904 | -34.187394923767862 | -34.187394923767918 | -34.187394923767854 | -34.187394923767897 | -34.187394923767862 | -34.187394923767897 | -34.187394923767911 | -34.187394923767926 | -34.187394923767911 | -34.187394923767904 | -34.187394923767897 | -34.187394923767854 | -34.187394923767854 | -34.187394923767869 | -34.187394923767854 | -34.187394923767869 | -34.187394923767862 | -34.187394923767911 | -34.187394923767897 | -34.187394923767904 | -34.187394923767911 | -34.187394923767869 | -34.187394923767911 | -34.187394923767890 | -34.187394923767926 | -34.187394923767869 | Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | ||
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 2.0e-08 | -34.187395701823966 | -34.187395701677232 | 1.17204e-08 | 0 | -34.187395768271884 | -34.187395733147710 | -34.187395701590155 | -34.187395300986651 | -34.187395701677232 | -34.187395701583348 | -34.187395358945011 | -34.187395788642029 | -34.187395776099059 | -34.187395503693338 | -34.187395763809036 | -34.187395539618031 | -34.187395480496377 | -34.187395832965478 | -34.187395706079720 | -34.187395705627274 | -34.187395763913884 | -34.187395405243088 | -34.187395721280659 | -34.187395701723624 | -34.187395701909139 | -34.187395701608594 | -34.187395701580932 | -34.187395701584649 | -34.187395701597346 | -34.187395687320702 | -34.187395794456165 | -34.187395566405769 | Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 11 | 2.0e-12 | -34.187395859433593 | -34.18739585943365 | 9.99491e-13 | 0 | -34.187395859435235 | -34.187395859427355 | -34.187395859447953 | -34.187395859432669 | -34.187395859432435 | -34.187395859433337 | -34.187395859456075 | -34.187395859438382 | -34.187395859461972 | -34.187395859431867 | -34.187395859430843 | -34.187395859436769 | -34.187395859424278 | -34.187395859442752 | -34.187395859467820 | -34.187395859440485 | -34.187395859447044 | -34.187395859448820 | -34.187395859433650 | -34.187395859431234 | -34.187395859427291 | -34.187395859448230 | -34.187395859430076 | -34.187395859450163 | -34.187395859427959 | -34.187395859433657 | -34.187395859426907 | -34.187395859427845 | Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | ||
| Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 11 | 2.0e-09 | -34.187395863249009 | -34.187395864479356 | 9.12724e-10 | 0 | -34.187395849007949 | -34.187395856787681 | -34.187395861369858 | -34.187395863736526 | -34.187395865590211 | -34.187395865574722 | -34.187395865756848 | -34.187395864937017 | -34.187395865744747 | -34.187395847578344 | -34.187395864794311 | -34.187395864050096 | -34.187395867010963 | -34.187395863487616 | -34.187395863095553 | -34.187395860277206 | -34.187395833275687 | -34.187395863621688 | -34.187395862363026 | -34.187395865567396 | -34.187395865566266 | -34.187395864049350 | -34.187395864479356 | -34.187395865804511 | -34.187395864766884 | -34.187395864696953 | -34.187395861188008 | -34.187395864566419 | Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | -34.187395867233498 | -34.187395867233462 | 1.6627e-15 | 0 | -34.187395867233498 | -34.187395867233455 | -34.187395867233519 | -34.187395867233469 | -34.187395867233512 | -34.187395867233462 | -34.187395867233519 | -34.187395867233434 | -34.187395867233434 | -34.187395867233434 | -34.187395867233462 | -34.187395867233434 | -34.187395867233427 | -34.187395867233519 | -34.187395867233505 | -34.187395867233512 | -34.187395867233505 | -34.187395867233505 | -34.187395867233505 | -34.187395867233455 | -34.187395867233462 | -34.187395867233441 | -34.187395867233448 | -34.187395867233505 | -34.187395867233448 | -34.187395867233448 | -34.187395867233455 | -34.187395867233519 | Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp | ||
| Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | -34.187395869049013 | -34.187395869049013 | 2.07838e-15 | 0 | -34.187395869049013 | -34.187395869049006 | -34.187395869049027 | -34.187395869049027 | -34.187395869049034 | -34.187395869048984 | -34.187395869049055 | -34.187395869048942 | -34.187395869048942 | -34.187395869048991 | -34.187395869048977 | -34.187395869048942 | -34.187395869049034 | -34.187395869049013 | -34.187395869049020 | -34.187395869049041 | -34.187395869049027 | -34.187395869049027 | -34.187395869049027 | -34.187395869048984 | -34.187395869048991 | -34.187395869049020 | -34.187395869048999 | -34.187395869049034 | -34.187395869049013 | -34.187395869048956 | -34.187395869048977 | -34.187395869049013 | Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | ||
| Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp | 11 | 5.0e-11 | -34.187395868578747 | -34.18739586857879 | 2.38088e-11 | 0 | -34.187395868578747 | -34.187395868573589 | -34.187395869391231 | -34.187395868578868 | -34.187395868578790 | -34.187395869392553 | -34.187395869391302 | -34.187395868578733 | -34.187395868578712 | -34.187395868573574 | -34.187395869390855 | -34.187395868578719 | -34.187395869391217 | -34.187395869391175 | -34.187395869392049 | -34.187395868578655 | -34.187395868578697 | -34.187395869389476 | -34.187395868578790 | -34.187395869392752 | -34.187395868578776 | -34.187395868578797 | -34.187395868573539 | -34.187395868578776 | -34.187395869391771 | -34.187395868578719 | -34.187395868573859 | -34.187395868578697 | Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp | ||
| Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp | 11 | 1.0e-14 | -34.18739586621215 | -34.18739586621215 | 2.90973e-15 | 0 | -34.187395866212150 | -34.187395866212135 | -34.187395866212150 | -34.187395866212135 | -34.187395866212171 | -34.187395866212086 | -34.187395866212157 | -34.187395866212206 | -34.187395866212199 | -34.187395866212150 | -34.187395866212100 | -34.187395866212192 | -34.187395866212064 | -34.187395866212135 | -34.187395866212171 | -34.187395866212164 | -34.187395866212150 | -34.187395866212121 | -34.187395866212171 | -34.187395866212050 | -34.187395866212150 | -34.187395866212114 | -34.187395866212206 | -34.187395866212157 | -34.187395866212107 | -34.187395866212150 | -34.187395866212142 | -34.187395866212164 | Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp | ||
| Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | -34.187395819688689 | -34.187395820470762 | 2.0487e-09 | 0 | -34.187395858582491 | -34.187395820470762 | -34.187395816021500 | -34.187395813745617 | -34.187395798009668 | -34.187395813550971 | -34.187395833637126 | -34.187395827983345 | -34.187395814342374 | -34.187395750431001 | -34.187395815306317 | -34.187395835782340 | -34.187395815965701 | -34.187395823813816 | -34.187395816059116 | -34.187395812027560 | -34.187395818677039 | -34.187395840126520 | -34.187395822938718 | -34.187395820349579 | -34.187395820794585 | -34.187395814847328 | -34.187395840346475 | -34.187395834486971 | -34.187395834192294 | -34.187395846581168 | -34.187395795898546 | -34.187395835419998 | Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/cs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -34.165775691654950 | -34.165775691654957 | 1.87172e-15 | 0 | -34.165775691654950 | -34.165775691655021 | -34.165775691654950 | -34.165775691655021 | -34.165775691654957 | -34.165775691655007 | -34.165775691654957 | -34.165775691654922 | -34.165775691654922 | -34.165775691655021 | -34.165775691655014 | -34.165775691654922 | -34.165775691655021 | -34.165775691654950 | -34.165775691654950 | -34.165775691654950 | -34.165775691654957 | -34.165775691654957 | -34.165775691654950 | -34.165775691655014 | -34.165775691655014 | -34.165775691655000 | -34.165775691654993 | -34.165775691654957 | -34.165775691655021 | -34.165775691654936 | -34.165775691654993 | -34.165775691654943 | Fist/regtest-opt/cs_geo_opt_bfgs.inp | ||
| Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | -34.165775860241943 | -34.165775860241936 | 7.90283e-15 | 0 | -34.165775860241943 | -34.165775860242000 | -34.165775860241936 | -34.165775860242000 | -34.165775860241901 | -34.165775860241936 | -34.165775860241865 | -34.165775860241936 | -34.165775860241936 | -34.165775860242000 | -34.165775860242100 | -34.165775860241936 | -34.165775860242206 | -34.165775860241922 | -34.165775860241830 | -34.165775860241936 | -34.165775860241936 | -34.165775860241929 | -34.165775860241986 | -34.165775860242093 | -34.165775860242086 | -34.165775860242057 | -34.165775860242206 | -34.165775860241929 | -34.165775860241894 | -34.165775860241965 | -34.165775860242164 | -34.165775860241943 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | ||
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-14 | -34.165775838192260 | -34.16577583819226 | 2.91157e-15 | 0 | -34.165775838192260 | -34.165775838192275 | -34.165775838192268 | -34.165775838192275 | -34.165775838192260 | -34.165775838192232 | -34.165775838192232 | -34.165775838192253 | -34.165775838192239 | -34.165775838192346 | -34.165775838192339 | -34.165775838192225 | -34.165775838192282 | -34.165775838192239 | -34.165775838192239 | -34.165775838192253 | -34.165775838192275 | -34.165775838192246 | -34.165775838192218 | -34.165775838192353 | -34.165775838192324 | -34.165775838192332 | -34.165775838192324 | -34.165775838192268 | -34.165775838192246 | -34.165775838192253 | -34.165775838192360 | -34.165775838192282 | Fist/regtest-opt/cs_geo_opt_cg_fit.inp | ||
| Fist/regtest-opt/cs_geo_opt_cg_gold.inp | 11 | 1.0e-14 | -34.165775835825670 | -34.165775835825684 | 1.66375e-15 | 0 | -34.165775835825670 | -34.165775835825691 | -34.165775835825691 | -34.165775835825720 | -34.165775835825677 | -34.165775835825734 | -34.165775835825691 | -34.165775835825684 | -34.165775835825677 | -34.165775835825698 | -34.165775835825684 | -34.165775835825684 | -34.165775835825663 | -34.165775835825691 | -34.165775835825698 | -34.165775835825713 | -34.165775835825698 | -34.165775835825684 | -34.165775835825684 | -34.165775835825670 | -34.165775835825734 | -34.165775835825713 | -34.165775835825720 | -34.165775835825670 | -34.165775835825663 | -34.165775835825663 | -34.165775835825670 | -34.165775835825741 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp | ||
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | -34.165775670048319 | -34.165775670048319 | 2.07969e-15 | 0 | -34.165775670048262 | -34.165775670048347 | -34.165775670048284 | -34.165775670048276 | -34.165775670048298 | -34.165775670048355 | -34.165775670048255 | -34.165775670048340 | -34.165775670048326 | -34.165775670048383 | -34.165775670048376 | -34.165775670048319 | -34.165775670048305 | -34.165775670048305 | -34.165775670048312 | -34.165775670048333 | -34.165775670048262 | -34.165775670048269 | -34.165775670048326 | -34.165775670048347 | -34.165775670048248 | -34.165775670048305 | -34.165775670048347 | -34.165775670048291 | -34.165775670048319 | -34.165775670048319 | -34.165775670048362 | -34.165775670048362 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | -35.282422070543703 | -35.282422070543703 | 2.61803e-15 | 0 | -35.282422070543703 | -35.282422070543660 | -35.282422070543738 | -35.282422070543653 | -35.282422070543703 | -35.282422070543618 | -35.282422070543703 | -35.282422070543731 | -35.282422070543731 | -35.282422070543610 | -35.282422070543625 | -35.282422070543738 | -35.282422070543625 | -35.282422070543696 | -35.282422070543710 | -35.282422070543724 | -35.282422070543724 | -35.282422070543731 | -35.282422070543717 | -35.282422070543667 | -35.282422070543646 | -35.282422070543682 | -35.282422070543653 | -35.282422070543731 | -35.282422070543667 | -35.282422070543724 | -35.282422070543653 | -35.282422070543696 | Fist/regtest-opt/geo_opt_bfgs.inp | ||
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | -35.282422123859703 | -35.282422123859689 | 3.22219e-15 | 0 | -35.282422123859703 | -35.282422123859611 | -35.282422123859632 | -35.282422123859646 | -35.282422123859689 | -35.282422123859661 | -35.282422123859675 | -35.282422123859703 | -35.282422123859710 | -35.282422123859689 | -35.282422123859732 | -35.282422123859732 | -35.282422123859625 | -35.282422123859611 | -35.282422123859668 | -35.282422123859661 | -35.282422123859661 | -35.282422123859703 | -35.282422123859718 | -35.282422123859590 | -35.282422123859604 | -35.282422123859803 | -35.282422123859725 | -35.282422123859703 | -35.282422123859739 | -35.282422123859696 | -35.282422123859689 | -35.282422123859689 | Fist/regtest-opt/geo_opt_cg_2pnt.inp | ||
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-14 | -35.2824221258401 | -35.282422125840114 | 5.63884e-15 | 0 | -35.282422125840128 | -35.282422125840043 | -35.282422125840149 | -35.282422125839943 | -35.282422125840100 | -35.282422125839986 | -35.282422125840128 | -35.282422125840142 | -35.282422125840142 | -35.282422125839915 | -35.282422125839979 | -35.282422125840149 | -35.282422125840000 | -35.282422125840121 | -35.282422125840114 | -35.282422125840114 | -35.282422125840114 | -35.282422125840142 | -35.282422125840142 | -35.282422125839986 | -35.282422125840000 | -35.282422125839986 | -35.282422125840000 | -35.282422125840149 | -35.282422125840071 | -35.282422125840185 | -35.282422125839958 | -35.282422125840107 | Fist/regtest-opt/geo_opt_cg_fit.inp | ||
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | -35.282422125930793 | -35.282422125930779 | 3.22219e-15 | 0 | -35.282422125930715 | -35.282422125930800 | -35.282422125930687 | -35.282422125930879 | -35.282422125930722 | -35.282422125930864 | -35.282422125930708 | -35.282422125930779 | -35.282422125930779 | -35.282422125930836 | -35.282422125930843 | -35.282422125930786 | -35.282422125930815 | -35.282422125930665 | -35.282422125930694 | -35.282422125930680 | -35.282422125930687 | -35.282422125930744 | -35.282422125930744 | -35.282422125930886 | -35.282422125930886 | -35.282422125930800 | -35.282422125930808 | -35.282422125930744 | -35.282422125930843 | -35.282422125930772 | -35.282422125930822 | -35.282422125930701 | Fist/regtest-opt/geo_opt_cg_gold.inp | ||
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | -35.282422125160856 | -35.282422125160892 | 2.01387e-15 | 0 | -35.282422125160856 | -35.282422125160920 | -35.282422125160856 | -35.282422125160878 | -35.282422125160892 | -35.282422125160856 | -35.282422125160906 | -35.282422125160892 | -35.282422125160892 | -35.282422125160920 | -35.282422125160934 | -35.282422125160892 | -35.282422125160885 | -35.282422125160892 | -35.282422125160863 | -35.282422125160885 | -35.282422125160892 | -35.282422125160899 | -35.282422125160920 | -35.282422125160920 | -35.282422125160956 | -35.282422125160906 | -35.282422125160927 | -35.282422125160899 | -35.282422125160963 | -35.282422125160920 | -35.282422125160878 | -35.282422125160899 | Fist/regtest-opt/geo_opt_lbfgs.inp | ||
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | -136.663104867266583 | -136.66310486726621 | 9.2673e-09 | 0 | -136.663104867266583 | -136.663104867266469 | -136.663104867266412 | -136.663104867266441 | -136.663104867266242 | -136.663104867266753 | -136.663104867266128 | -136.663104867266071 | -136.663104867266213 | -136.663104867266156 | -136.663104867265361 | -136.663104867266867 | -136.663104867266384 | -136.663104867266640 | -136.663104867266071 | -136.663104867265872 | -136.663104867266668 | -136.663104867266412 | -136.663104867266696 | -136.663104867265872 | -136.663104867266100 | -136.663104867266441 | -136.663104867265929 | -136.663104867266412 | -136.663104867265673 | -136.663103600768380 | -136.663104867266156 | -136.663104867265588 | Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | ||
| Fist/regtest-plumed2/water.inp | 11 | 1.0e-14 | -0.000549916245559 | -0.00054991624555900001 | 0 | 0 | -0.000549916245559 | -0.000549916245559 | Fist/regtest-plumed2/water.inp | ||||||||||||||||||||||||||||
| Fist/regtest-pol/H2O-dimer-dangchang.inp | 2 | 1.0e-14 | -0.707149464407E-02 | -0.0070714946440699998 | 0 | 0 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | -0.707149464407E-02 | Fist/regtest-pol/H2O-dimer-dangchang.inp | ||
| Fist/regtest-pol/H2OandI-dangchang.inp | 2 | 8.0e-12 | -2.64972264736 | -2.64972264736 | 3.77398e-12 | 0 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | Fist/regtest-pol/H2OandI-dangchang.inp | ||
| Fist/regtest-pol/deca_cg.inp | 11 | 1.0e-14 | -0.710872118265617 | -0.71087211826561703 | 1.4056e-15 | 0 | -0.710872118265618 | -0.710872118265616 | -0.710872118265618 | -0.710872118265616 | -0.710872118265617 | -0.710872118265616 | -0.710872118265617 | -0.710872118265617 | -0.710872118265617 | -0.710872118265616 | -0.710872118265616 | -0.710872118265617 | -0.710872118265616 | -0.710872118265617 | -0.710872118265617 | -0.710872118265618 | -0.710872118265618 | -0.710872118265618 | -0.710872118265618 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265618 | -0.710872118265616 | -0.710872118265617 | -0.710872118265616 | -0.710872118265618 | Fist/regtest-pol/deca_cg.inp | ||
| Fist/regtest-pol/deca_sc.inp | 11 | 2.0e-14 | -0.25277947127245998 | -0.25277947127245898 | 7.90571e-15 | 0 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272459 | -0.252779471272459 | -0.252779471272460 | -0.252779471272460 | -0.252779471272459 | -0.252779471272460 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272457 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272457 | Fist/regtest-pol/deca_sc.inp | ||
| Fist/regtest-pol/ethanol_cg.inp | 11 | 1.0e-14 | -0.092377428773621 | -0.092377428773620998 | 0 | 0 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | Fist/regtest-pol/ethanol_cg.inp | ||
| Fist/regtest-pol/ethanol_sc.inp | 11 | 1.0e-14 | -0.092377428770884 | -0.092377428770883993 | 0 | 0 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | Fist/regtest-pol/ethanol_sc.inp | ||
| Fist/regtest-pol/fli_small1.inp | 11 | 1.0e-14 | 1.310083443876858 | 1.310083443876858 | 0 | 0 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | Fist/regtest-pol/fli_small1.inp | ||
| Fist/regtest-pol/fli_small2.inp | 11 | 1.0e-14 | -0.280532103030175 | -0.28053210303017501 | 0 | 0 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | Fist/regtest-pol/fli_small2.inp | ||
| Fist/regtest-pol/fli_small3.inp | 11 | 1.0e-14 | -0.204261021617205 | -0.204261021617205 | 0 | 0 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | Fist/regtest-pol/fli_small3.inp | ||
| Fist/regtest-pol/flibe.inp | 2 | 1.0e-14 | -0.117512040363E+01 | -1.17512040363 | 0 | 0 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | Fist/regtest-pol/flibe.inp | ||
| Fist/regtest-pol/nacl_cg.inp | 11 | 6.0e-14 | -160.30385418395463 | -160.30385418395352 | 2.32262e-14 | 0 | -160.303854183954712 | -160.303854183949824 | -160.303854183954712 | -160.303854183949881 | -160.303854183954797 | -160.303854183949881 | -160.303854183954797 | -160.303854183953518 | -160.303854183953518 | -160.303854183949795 | -160.303854183949824 | -160.303854183954485 | -160.303854183949824 | -160.303854183954741 | -160.303854183954741 | -160.303854183954627 | -160.303854183954712 | -160.303854183954712 | -160.303854183954712 | -160.303854183949824 | -160.303854183950449 | -160.303854183950449 | -160.303854183949824 | -160.303854183954712 | -160.303854183950108 | -160.303854183954883 | -160.303854183949852 | -160.303854183954741 | Fist/regtest-pol/nacl_cg.inp | ||
| Fist/regtest-pol/nacl_sc.inp | 11 | 3.0e-14 | -160.30385418386331 | -160.30385418386277 | 9.57414e-15 | 0 | -160.303854183864019 | -160.303854183861290 | -160.303854183864019 | -160.303854183861318 | -160.303854183864047 | -160.303854183861318 | -160.303854183864047 | -160.303854183862029 | -160.303854183862057 | -160.303854183861347 | -160.303854183861318 | -160.303854183862768 | -160.303854183861318 | -160.303854183864019 | -160.303854183864019 | -160.303854183864019 | -160.303854183864019 | -160.303854183864075 | -160.303854183864075 | -160.303854183861290 | -160.303854183861233 | -160.303854183861233 | -160.303854183861290 | -160.303854183864075 | -160.303854183861375 | -160.303854183863251 | -160.303854183861347 | -160.303854183864019 | Fist/regtest-pol/nacl_sc.inp | ||
| Fist/regtest-pol/quartz_cg.inp | 2 | 1.0e-14 | 0.110910625643E+02 | 11.0910625643 | 0 | 0 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | Fist/regtest-pol/quartz_cg.inp | ||
| Fist/regtest-pol/quartz_sc.inp | 2 | 1.0e-14 | 0.110910625668E+02 | 11.0910625668 | 0 | 0 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | Fist/regtest-pol/quartz_sc.inp | ||
| Fist/regtest-quip/Quip_Cu_LJ.inp | 11 | 1.0e-14 | 1232949.871903293998912 | 1232949.871903294 | 0 | 0 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | Fist/regtest-quip/Quip_Cu_LJ.inp | ||||||||||||||||||||||
| LIBTEST/dbcsr_blocks_01.inp | 58 | 1.0e-14 | 20978908949.261906 | 20978908949.261906 | 1.81835e-16 | 0 | 20978908949.261902 | 20978908949.261906 | 20978908949.261909 | 20978908949.261902 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261909 | 20978908949.2619 | 20978908949.2619 | 20978908949.2619 | 20978908949.2619 | 20978908949.2619 | 20978908949.2619 | 20978908949.2619019 | 20978908949.261906 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261906 | 20978908949.2619 | 20978908949.2619 | LIBTEST/dbcsr_blocks_01.inp | |||
| LIBTEST/dbcsr_blocks_02.inp | 58 | 1.0e-14 | 21229174127.238159 | 21229174127.238159 | 1.9766e-15 | 0 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.2382 | 21229174127.2382 | 21229174127.2382 | 21229174127.2382 | 21229174127.2382 | 21229174127.2382 | 21229174127.2381592 | 21229174127.238159 | 21229174127.238155 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.2382 | 21229174127.2382 | LIBTEST/dbcsr_blocks_02.inp | |||
| LIBTEST/dbcsr_blocks_03.inp | 58 | 1.0e-14 | 21561533688.640675 | 21561533688.640671 | 1.41537e-15 | 0 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.6407 | 21561533688.6407 | 21561533688.6407 | 21561533688.6407 | 21561533688.6407 | 21561533688.6407 | 21561533688.6406708 | 21561533688.640671 | 21561533688.640667 | 21561533688.640671 | 21561533688.640671 | 21561533688.640675 | 21561533688.640675 | 21561533688.640671 | 21561533688.640667 | 21561533688.640671 | 21561533688.6407 | 21561533688.6407 | LIBTEST/dbcsr_blocks_03.inp | |||
| LIBTEST/dbcsr_blocks_04.inp | 58 | 1.0e-14 | 21304439095.77774 | 21304439095.77774 | 1.96962e-15 | 0 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.7777 | 21304439095.7777 | 21304439095.7777 | 21304439095.7777 | 21304439095.7777 | 21304439095.7777 | 21304439095.7777405 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.7777 | 21304439095.7777 | LIBTEST/dbcsr_blocks_04.inp | |||
| LIBTEST/dbcsr_blocks_05.inp | 58 | 1.0e-14 | 21455488291.450737 | 21455488291.450737 | 1.77796e-15 | 0 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.4507 | 21455488291.4507 | 21455488291.4507 | 21455488291.4507 | 21455488291.4507 | 21455488291.4507 | 21455488291.4507370 | 21455488291.450737 | 21455488291.450733 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450733 | 21455488291.450737 | 21455488291.4507 | 21455488291.4507 | LIBTEST/dbcsr_blocks_05.inp | |||
| LIBTEST/dbcsr_order_N.inp | 58 | 1.0e-14 | 1910924.8949438382 | 1910924.8949438336 | 4.14262e-15 | 0 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438382 | 1910924.8949438257 | 1910924.8949438382 | 1910924.8949438257 | 1910924.8949438382 | 1910924.8949438334 | 1910924.8949438336 | 1910924.89494383 | 1910924.89494383 | 1910924.89494384 | 1910924.89494383 | 1910924.89494384 | 1910924.89494384 | 1910924.89494383824 | 1910924.8949438382 | 1910924.8949438385 | 1910924.8949438385 | 1910924.8949438259 | 1910924.8949438257 | 1910924.8949438257 | 1910924.8949438259 | 1910924.8949438385 | 1910924.8949438259 | 1910924.89494383 | 1910924.89494384 | LIBTEST/dbcsr_order_N.inp | |||
| LIBTEST/dbcsr_types_01.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413294 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_01.inp | |||
| LIBTEST/dbcsr_types_02.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413294 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_02.inp | |||
| LIBTEST/dbcsr_types_03.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413294 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_03.inp | |||
| LIBTEST/dbcsr_types_04.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413294 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_04.inp | |||
| LIBTEST/dbcsr_types_05.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413 | 272584373.292413294 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_05.inp | |||
| MC/regtest/GEMC_NVT_box1.inp | 6 | 1.0e-14 | 0.49803069 | 0.49803069 | 0 | 0 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | MC/regtest/GEMC_NVT_box1.inp | ||
| MC/regtest/GEMC_NpT_box1.inp | 6 | 1.0e-14 | 0.49826574 | 0.49826574000000001 | 0 | 0 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | MC/regtest/GEMC_NpT_box1.inp | ||
| MC/regtest/GEMC_swap_box1.inp | 6 | 1.0e-14 | 0.55872200 | 0.55872200000000005 | 0 | 0 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | MC/regtest/GEMC_swap_box1.inp | ||
| MC/regtest/MC_QS.inp | 6 | 1.0e-14 | -51.34794469 | -51.347944689999999 | 0 | 0 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | MC/regtest/MC_QS.inp | ||
| MC/regtest/MC_QS_cluster.inp | 1 | 1.0e-10 | -123.507143733373496 | -123.50714373337348 | 3.15267e-14 | 0 | -123.50714373337357 | -123.50714373337354 | -123.50714373337345 | -123.50714373337358 | -123.50714373337345 | -123.50714373337357 | -123.50714373337345 | -123.50714373337348 | -123.50714373337348 | -123.50714373337344 | -123.50714373337355 | -123.50714373337337 | -123.50714373337347 | -123.50714373337350 | -123.50714373337341 | -123.50714373337343 | -123.50714373337348 | -123.50714373337522 | -123.50714373337529 | -123.50714373337348 | -123.50714373337709 | -123.50714373337719 | -123.50714373337345 | -123.50714373337513 | -123.50714373337738 | -123.50714373337335 | -123.50714373337354 | -123.50714373337343 | MC/regtest/MC_QS_cluster.inp | ||
| MC/regtest/MC_QS_restart.inp | 6 | 1.0e-14 | -51.34909000 | -51.349089999999997 | 0 | 0 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | MC/regtest/MC_QS_restart.inp | ||
| MC/regtest/canonical.inp | 6 | 1.0e-14 | 0.55333815 | 0.55333814999999997 | 0 | 0 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | MC/regtest/canonical.inp | ||
| MC/regtest/canonical_bias.inp | 6 | 1.0e-14 | 0.38566238 | 0.38566238000000003 | 0 | 0 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | MC/regtest/canonical_bias.inp | ||
| MC/regtest/hmc.inp | 6 | 1.0e-14 | -2.49775342 | -2.49775342 | 0 | 0 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | MC/regtest/hmc.inp | ||
| MC/regtest/virial.inp | 12 | 1.0e-14 | -.723498E+03 | -723.49800000000005 | 0 | 0 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | MC/regtest/virial.inp | ||
| NEB/regtest-1/2gly_B-NEB.inp | 10 | 3.0e-11 | -0.25722568775297999 | -0.25722568775261001 | 1.55116e-11 | 0 | -0.25722568775298 | -0.25722568775227 | -0.25722568775298 | -0.25722568775261 | -0.25722568775175 | -0.25722568775461 | -0.25722568775281 | -0.25722568775164 | -0.2572256877517 |