| Total number of test-cases | 3098 | 100.0% |
| Tests which require flags | 468 | 15.1% |
| Numeric tests, ie. type ≠ 0 | 2692 | 86.9% |
| Numeric tests with fixed reference | 2684 | 86.6% |
| Numeric tests with tolerance ≤ 10-14 | 999 | 32.2% |
| Numeric tests with tolerance ≤ 10-13 | 1451 | 46.8% |
| Numeric tests with tolerance ≤ 10-12 | 1903 | 61.4% |
| Numeric tests with tolerance ≤ 10-11 | 2052 | 66.2% |
| Numeric tests with tolerance ≤ 10-10 | 2174 | 70.2% |
Click on table header to sort by column.
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 2 #skipped: 12 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 73 |
Linux-x86-64-gfortran.psmp #failed: 2 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 2 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 1 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp #failed: 1 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp #failed: 1 #skipped: 70 |
epcc-x86-64-intel.sdbg #failed: 2 #skipped: 73 |
epcc-x86-64-intel.sopt #failed: 2 #skipped: 73 |
epcc-x86-64-intel.popt #failed: 7 #skipped: 19 |
epcc-x86-64-intel.ssmp #failed: 2 #skipped: 73 |
epcc-x86-64-intel.psmp #failed: 6 #skipped: 19 |
Darwin-IntelMacintosh-gfortran.sopt #failed: 2 #skipped: 93 |
Darwin-IntelMacintosh-gfortran.ssmp #failed: 2 #skipped: 93 |
Current Toolchain (pdbg) #failed: 3 #skipped: 8 |
Current Toolchain (popt) #failed: 1 #skipped: 8 |
Current Toolchain (psmp) #failed: 1 #skipped: 8 |
Current Toolchain (sdbg) #failed: 4 #skipped: 72 |
Current Toolchain (sopt) #failed: 2 #skipped: 72 |
Current Toolchain (ssmp) #failed: 2 #skipped: 72 |
Minimal arch-file (sdbg) #failed: 3 #skipped: 433 |
Ubuntu (ssmp) #failed: 2 #skipped: 73 |
Farming (popt) #failed: 1 #skipped: 25 |
Coverage (pdbg) #failed: 1 #skipped: 8 |
Linux-x86-64-valgrind.sdbg #failed: 2 #skipped: 73 |
CRAY-XC40-cce.popt #failed: 4 #skipped: 520 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 1 #skipped: 134 |
Linux-x86-64-intel.psmp, v18.0.3.222 #failed: 1 #skipped: 134 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 2 #skipped: 12 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 73 |
Linux-x86-64-gfortran.psmp #failed: 2 #skipped: 12 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 2 #skipped: 28 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 2 #skipped: 73 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 1 #skipped: 28 |
CRAY_XC50-gfortran_gpu.psmp #failed: 1 #skipped: 70 |
CRAY_XC50-gfortran_mc.psmp #failed: 1 #skipped: 70 |
epcc-x86-64-intel.sdbg #failed: 2 #skipped: 73 |
epcc-x86-64-intel.sopt #failed: 2 #skipped: 73 |
epcc-x86-64-intel.popt #failed: 7 #skipped: 19 |
epcc-x86-64-intel.ssmp #failed: 2 #skipped: 73 |
epcc-x86-64-intel.psmp #failed: 6 #skipped: 19 |
Darwin-IntelMacintosh-gfortran.sopt #failed: 2 #skipped: 93 |
Darwin-IntelMacintosh-gfortran.ssmp #failed: 2 #skipped: 93 |
Current Toolchain (pdbg) #failed: 3 #skipped: 8 |
Current Toolchain (popt) #failed: 1 #skipped: 8 |
Current Toolchain (psmp) #failed: 1 #skipped: 8 |
Current Toolchain (sdbg) #failed: 4 #skipped: 72 |
Current Toolchain (sopt) #failed: 2 #skipped: 72 |
Current Toolchain (ssmp) #failed: 2 #skipped: 72 |
Minimal arch-file (sdbg) #failed: 3 #skipped: 433 |
Ubuntu (ssmp) #failed: 2 #skipped: 73 |
Farming (popt) #failed: 1 #skipped: 25 |
Coverage (pdbg) #failed: 1 #skipped: 8 |
Linux-x86-64-valgrind.sdbg #failed: 2 #skipped: 73 |
CRAY-XC40-cce.popt #failed: 4 #skipped: 520 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 1 #skipped: 134 |
Linux-x86-64-intel.psmp, v18.0.3.222 #failed: 1 #skipped: 134 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | -24338.791030114236 | -24338.791030114262 | 2.39156e-15 | 0 | -24338.791030114251 | -24338.791030114251 | -24338.791030114251 | -24338.791030114236 | -24338.791030114233 | -24338.791030114247 | -24338.791030114233 | -24338.791030114287 | -24338.791030114233 | -24338.791030114266 | -24338.791030114273 | -24338.791030114273 | -24338.791030114262 | -24338.791030114262 | -24338.791030114266 | -24338.791030114255 | -24338.791030114236 | -24338.791030114320 | -24338.791030114309 | -24338.791030114236 | -24338.791030114320 | -24338.791030114309 | -24338.791030114236 | -24338.791030114269 | -24338.791030114320 | -24338.791030114287 | -24338.791030114211 | -24338.791030114284 | -24338.791030114211 | -24338.791030114247 | ATOM/regtest-1/Ac.inp |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | -5315.691187428922 | -5315.6911874289008 | 1.91628e-14 | 0 | -5315.691187428950 | -5315.691187428950 | -5315.691187428950 | -5315.691187428895 | -5315.691187428923 | -5315.691187429003 | -5315.691187429003 | -5315.691187428898 | -5315.691187428914 | -5315.691187428938 | -5315.691187428893 | -5315.691187428893 | -5315.691187428901 | -5315.691187428901 | -5315.691187428901 | -5315.691187428901 | -5315.691187428942 | -5315.691187428874 | -5315.691187428884 | -5315.691187428942 | -5315.691187428874 | -5315.691187428884 | -5315.691187428942 | -5315.691187428876 | -5315.691187428874 | -5315.691187428916 | -5315.691187428841 | -5315.691187428857 | -5315.691187428887 | -5315.691187428894 | ATOM/regtest-1/Ag.inp |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | -242.815232497784 | -242.81523249778601 | 2.87945e-14 | 0 | -242.815232497783 | -242.815232497783 | -242.815232497783 | -242.815232497789 | -242.815232497789 | -242.815232497789 | -242.815232497783 | -242.815232497787 | -242.815232497783 | -242.815232497784 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497791 | -242.815232497784 | -242.815232497784 | -242.815232497786 | -242.815232497786 | -242.815232497787 | -242.815232497786 | -242.815232497786 | -242.815232497787 | -242.815232497786 | -242.815232497793 | -242.815232497786 | -242.815232497787 | -242.815232497788 | -242.815232497791 | -242.815232497789 | -242.815232497780 | ATOM/regtest-1/Al.inp |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | -30427.792798442733 | -30427.792798442431 | 2.02058e-14 | 0 | -30427.792798442802 | -30427.792798442802 | -30427.792798442802 | -30427.792798442359 | -30427.792798442086 | -30427.792798442388 | -30427.792798442199 | -30427.792798442289 | -30427.792798442133 | -30427.792798442719 | -30427.792798442504 | -30427.792798442504 | -30427.792798442464 | -30427.792798442464 | -30427.792798441817 | -30427.792798441817 | -30427.792798442810 | -30427.792798442435 | -30427.792798442431 | -30427.792798442810 | -30427.792798442435 | -30427.792798442431 | -30427.792798442810 | -30427.792798442009 | -30427.792798442435 | -30427.792798442308 | -30427.792798442319 | -30427.792798442188 | -30427.792798442249 | -30427.792798442264 | 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 | -526.694446799819 | -526.694446799819 | -526.694446799817 | -526.694446799817 | -526.694446799816 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799818 | -526.694446799818 | -526.694446799818 | -526.694446799815 | -526.694446799815 | -526.694446799817 | -526.694446799817 | -526.694446799815 | -526.694446799817 | -526.694446799817 | -526.694446799815 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799816 | -526.694446799815 | -526.694446799817 | -526.694446799817 | -526.694446799817 | ATOM/regtest-1/Ar.inp |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | -2260.822276847683 | -2260.8222768476812 | 1.20685e-14 | 0 | -2260.822276847683 | -2260.822276847683 | -2260.822276847683 | -2260.822276847677 | -2260.822276847687 | -2260.822276847687 | -2260.822276847687 | -2260.822276847683 | -2260.822276847689 | -2260.822276847683 | -2260.822276847699 | -2260.822276847699 | -2260.822276847696 | -2260.822276847696 | -2260.822276847678 | -2260.822276847678 | -2260.822276847681 | -2260.822276847679 | -2260.822276847669 | -2260.822276847681 | -2260.822276847679 | -2260.822276847669 | -2260.822276847681 | -2260.822276847672 | -2260.822276847679 | -2260.822276847704 | -2260.822276847682 | -2260.822276847674 | -2260.822276847678 | -2260.822276847654 | ATOM/regtest-1/As.inp |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | -21838.167125322823 | -21838.16712532286 | 3.99811e-15 | 0 | -21838.167125322816 | -21838.167125322816 | -21838.167125322816 | -21838.167125322892 | -21838.167125322874 | -21838.167125322940 | -21838.167125322874 | -21838.167125322943 | -21838.167125322896 | -21838.167125322885 | -21838.167125322787 | -21838.167125322787 | -21838.167125322812 | -21838.167125322812 | -21838.167125322816 | -21838.167125322823 | -21838.167125322849 | -21838.167125322892 | -21838.167125322885 | -21838.167125322849 | -21838.167125322892 | -21838.167125322885 | -21838.167125322849 | -21838.167125322860 | -21838.167125322892 | -21838.167125322783 | -21838.167125322772 | -21838.167125322860 | -21838.167125322871 | -21838.167125322794 | ATOM/regtest-1/At.inp |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | -19017.203789898376 | -19017.203789898391 | 1.03302e-14 | 0 | -19017.203789898380 | -19017.203789898380 | -19017.203789898380 | -19017.203789898511 | -19017.203789898322 | -19017.203789898391 | -19017.203789898274 | -19017.203789898376 | -19017.203789898453 | -19017.203789898391 | -19017.203789898391 | -19017.203789898391 | -19017.203789898427 | -19017.203789898427 | -19017.203789898431 | -19017.203789898402 | -19017.203789898384 | -19017.203789898507 | -19017.203789898434 | -19017.203789898384 | -19017.203789898507 | -19017.203789898434 | -19017.203789898384 | -19017.203789898322 | -19017.203789898507 | -19017.203789898362 | -19017.203789898511 | -19017.203789898260 | -19017.203789898344 | -19017.203789898587 | ATOM/regtest-1/Au.inp |
| ATOM/regtest-1/B.inp | 35 | 4.0e-12 | -24.642996122824 | -24.642996122822002 | 0 | 0 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | -24.642996122822 | ATOM/regtest-1/B.inp |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | -8135.267022793152 | -8135.2670227931239 | 8.83193e-15 | 0 | -8135.267022793163 | -8135.267022793163 | -8135.267022793163 | -8135.267022793117 | -8135.267022793145 | -8135.267022793072 | -8135.267022793167 | -8135.267022793081 | -8135.267022793101 | -8135.267022793116 | -8135.267022793063 | -8135.267022793063 | -8135.267022793068 | -8135.267022793068 | -8135.267022793055 | -8135.267022793055 | -8135.267022793159 | -8135.267022793124 | -8135.267022793141 | -8135.267022793159 | -8135.267022793124 | -8135.267022793141 | -8135.267022793159 | -8135.267022793137 | -8135.267022793124 | -8135.267022793154 | -8135.267022793183 | -8135.267022793052 | -8135.267022793120 | -8135.267022793124 | ATOM/regtest-1/Ba.inp |
| ATOM/regtest-1/Be.inp | 35 | 1.0e-12 | -12.028666750855 | -12.028666750855001 | 0 | 0 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | -12.028666750855 | ATOM/regtest-1/Be.inp |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | -21538.492056252682 | -21538.492056252762 | 1.4357e-14 | 0 | -21538.492056252860 | -21538.492056252860 | -21538.492056252860 | -21538.492056252693 | -21538.492056252770 | -21538.492056252693 | -21538.492056252690 | -21538.492056252653 | -21538.492056252737 | -21538.492056252850 | -21538.492056252973 | -21538.492056252973 | -21538.492056253028 | -21538.492056253028 | -21538.492056252453 | -21538.492056252453 | -21538.492056252839 | -21538.492056252762 | -21538.492056252755 | -21538.492056252839 | -21538.492056252762 | -21538.492056252755 | -21538.492056252839 | -21538.492056252519 | -21538.492056252762 | -21538.492056252824 | -21538.492056252657 | -21538.492056252719 | -21538.492056252788 | -21538.492056252519 | ATOM/regtest-1/Bi.inp |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | -29092.102935137129 | -29092.102935137118 | 4.62686e-15 | 0 | -29092.102935137100 | -29092.102935137100 | -29092.102935137100 | -29092.102935137118 | -29092.102935137118 | -29092.102935137118 | -29092.102935137118 | -29092.102935137249 | -29092.102935137140 | -29092.102935137158 | -29092.102935137103 | -29092.102935137103 | -29092.102935137103 | -29092.102935137103 | -29092.102935137118 | -29092.102935137118 | -29092.102935137184 | -29092.102935137045 | -29092.102935137253 | -29092.102935137184 | -29092.102935137045 | -29092.102935137253 | -29092.102935137184 | -29092.102935137071 | -29092.102935137045 | -29092.102935137078 | -29092.102935137202 | -29092.102935137151 | -29092.102935137085 | -29092.102935137100 | ATOM/regtest-1/Bk.inp |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | -2573.230344502089 | -2573.2303445020871 | 1.23706e-15 | 0 | -2573.230344502087 | -2573.230344502087 | -2573.230344502087 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502087 | -2573.230344502087 | -2573.230344502088 | -2573.230344502086 | -2573.230344502086 | -2573.230344502086 | -2573.230344502086 | -2573.230344502090 | -2573.230344502090 | -2573.230344502088 | -2573.230344502088 | -2573.230344502084 | -2573.230344502088 | -2573.230344502088 | -2573.230344502084 | -2573.230344502088 | -2573.230344502084 | -2573.230344502088 | -2573.230344502087 | -2573.230344502085 | -2573.230344502086 | -2573.230344502088 | -2573.230344502088 | ATOM/regtest-1/Br.inp |
| ATOM/regtest-1/C.inp | 35 | 1.0e-12 | -37.800453482378 | -37.800453482378998 | 2.63161e-14 | 0 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482378 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482378 | -37.800453482379 | -37.800453482378 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | ATOM/regtest-1/C.inp |
| ATOM/regtest-1/Ca.inp | 35 | 1.0e-12 | -36.624348718726 | -36.624348718725997 | 0 | 0 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | -36.624348718726 | ATOM/regtest-1/Ca.inp |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | -4755.162250522530 | -4755.1622505225241 | 1.72138e-15 | 0 | -4755.162250522522 | -4755.162250522522 | -4755.162250522522 | -4755.162250522523 | -4755.162250522523 | -4755.162250522532 | -4755.162250522523 | -4755.162250522530 | -4755.162250522530 | -4755.162250522517 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522524 | -4755.162250522524 | -4755.162250522526 | -4755.162250522523 | -4755.162250522520 | -4755.162250522526 | -4755.162250522523 | -4755.162250522520 | -4755.162250522526 | -4755.162250522518 | -4755.162250522523 | -4755.162250522524 | -4755.162250522526 | -4755.162250522530 | -4755.162250522531 | -4755.162250522528 | ATOM/regtest-1/Cd.inp |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | -7580.953295739660 | -7580.9532957396596 | 3.7191e-15 | 0 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739659 | -7580.953295739651 | -7580.953295739659 | -7580.953295739666 | -7580.953295739666 | -7580.953295739631 | -7580.953295739638 | -7580.953295739638 | -7580.953295739642 | -7580.953295739642 | -7580.953295739667 | -7580.953295739675 | -7580.953295739646 | -7580.953295739671 | -7580.953295739665 | -7580.953295739646 | -7580.953295739671 | -7580.953295739665 | -7580.953295739646 | -7580.953295739658 | -7580.953295739671 | -7580.953295739664 | -7580.953295739661 | -7580.953295739666 | -7580.953295739654 | -7580.953295739650 | ATOM/regtest-1/Ce.inp |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | -32945.088998311236 | -32945.088998311381 | 1.87723e-14 | 0 | -32945.088998311381 | -32945.088998311381 | -32945.088998311381 | -32945.088998311330 | -32945.088998311374 | -32945.088998310792 | -32945.088998310763 | -32945.088998311352 | -32945.088998311279 | -32945.088998311578 | -32945.088998311672 | -32945.088998311672 | -32945.088998311738 | -32945.088998311738 | -32945.088998311869 | -32945.088998311869 | -32945.088998311265 | -32945.088998311410 | -32945.088998311418 | -32945.088998311265 | -32945.088998311410 | -32945.088998311418 | -32945.088998311265 | -32945.088998311199 | -32945.088998311410 | -32945.088998311454 | -32945.088998311541 | -32945.088998311323 | -32945.088998311214 | -32945.088998311177 | ATOM/regtest-1/Cf.inp |
| ATOM/regtest-1/Cl.inp | 35 | 1.0e-12 | -12.014421996940 | -12.014421996939999 | 0 | 0 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | -12.014421996940 | ATOM/regtest-1/Cl.inp |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | -32145.587504856194 | -32145.587504856205 | 2.53505e-14 | 0 | -32145.587504856205 | -32145.587504856205 | -32145.587504856205 | -32145.587504855390 | -32145.587504855524 | -32145.587504856176 | -32145.587504856267 | -32145.587504855983 | -32145.587504856012 | -32145.587504856194 | -32145.587504856627 | -32145.587504856627 | -32145.587504856718 | -32145.587504856718 | -32145.587504856830 | -32145.587504856758 | -32145.587504856125 | -32145.587504856401 | -32145.587504856292 | -32145.587504856125 | -32145.587504856401 | -32145.587504856292 | -32145.587504856125 | -32145.587504855946 | -32145.587504856401 | -32145.587504856423 | -32145.587504856023 | -32145.587504855957 | -32145.587504855932 | -32145.587504855859 | ATOM/regtest-1/Cm.inp |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | -1380.064008932941 | -1380.0640089329429 | 5.76646e-15 | 0 | -1380.064008932943 | -1380.064008932943 | -1380.064008932943 | -1380.064008932944 | -1380.064008932944 | -1380.064008932944 | -1380.064008932944 | -1380.064008932939 | -1380.064008932939 | -1380.064008932936 | -1380.064008932948 | -1380.064008932948 | -1380.064008932948 | -1380.064008932948 | -1380.064008932935 | -1380.064008932935 | -1380.064008932943 | -1380.064008932940 | -1380.064008932937 | -1380.064008932943 | -1380.064008932940 | -1380.064008932937 | -1380.064008932943 | -1380.064008932943 | -1380.064008932940 | -1380.064008932939 | -1380.064008932943 | -1380.064008932946 | -1380.064008932941 | -1380.064008932948 | ATOM/regtest-1/Co.inp |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | -1048.280115347609 | -1048.280115347603 | 2.38592e-14 | 0 | -1048.280115347603 | -1048.280115347603 | -1048.280115347603 | -1048.280115347603 | -1048.280115347603 | -1048.280115347597 | -1048.280115347603 | -1048.280115347597 | -1048.280115347598 | -1048.280115347605 | -1048.280115347628 | -1048.280115347628 | -1048.280115347627 | -1048.280115347627 | -1048.280115347605 | -1048.280115347605 | -1048.280115347605 | -1048.280115347597 | -1048.280115347598 | -1048.280115347605 | -1048.280115347597 | -1048.280115347598 | -1048.280115347605 | -1048.280115347596 | -1048.280115347597 | -1048.280115347608 | -1048.280115347600 | -1048.280115347603 | -1048.280115347598 | -1048.280115347600 | ATOM/regtest-1/Cr.inp |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | -7783.852858867027 | -7783.8528588670251 | 1.07496e-14 | 0 | -7783.852858867025 | -7783.852858867025 | -7783.852858867025 | -7783.852858866991 | -7783.852858867029 | -7783.852858867072 | -7783.852858866991 | -7783.852858867102 | -7783.852858866997 | -7783.852858867055 | -7783.852858867072 | -7783.852858867072 | -7783.852858867064 | -7783.852858867064 | -7783.852858866965 | -7783.852858866965 | -7783.852858867042 | -7783.852858866949 | -7783.852858866974 | -7783.852858867042 | -7783.852858866949 | -7783.852858866974 | -7783.852858867042 | -7783.852858866971 | -7783.852858866949 | -7783.852858867014 | -7783.852858866951 | -7783.852858867109 | -7783.852858867001 | -7783.852858867037 | ATOM/regtest-1/Cs.inp |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | -1660.947580362269 | -1660.9475803622661 | 3.55924e-15 | 0 | -1660.947580362263 | -1660.947580362263 | -1660.947580362263 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362271 | -1660.947580362264 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362263 | -1660.947580362263 | -1660.947580362269 | -1660.947580362269 | -1660.947580362270 | -1660.947580362269 | -1660.947580362269 | -1660.947580362270 | -1660.947580362269 | -1660.947580362269 | -1660.947580362269 | -1660.947580362261 | -1660.947580362266 | -1660.947580362266 | -1660.947580362272 | -1660.947580362265 | ATOM/regtest-1/Cu.inp |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | -12424.359254432462 | -12424.359254432438 | 5.12418e-15 | 0 | -12424.359254432406 | -12424.359254432406 | -12424.359254432406 | -12424.359254432422 | -12424.359254432422 | -12424.359254432422 | -12424.359254432422 | -12424.359254432438 | -12424.359254432402 | -12424.359254432426 | -12424.359254432502 | -12424.359254432502 | -12424.359254432502 | -12424.359254432502 | -12424.359254432480 | -12424.359254432480 | -12424.359254432437 | -12424.359254432446 | -12424.359254432453 | -12424.359254432437 | -12424.359254432446 | -12424.359254432453 | -12424.359254432437 | -12424.359254432411 | -12424.359254432446 | -12424.359254432446 | -12424.359254432435 | -12424.359254432464 | -12424.359254432407 | -12424.359254432473 | ATOM/regtest-1/Dy.inp |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | -13365.376348109839 | -13365.376348109792 | 3.94682e-15 | 0 | -13365.376348109767 | -13365.376348109767 | -13365.376348109767 | -13365.376348109801 | -13365.376348109801 | -13365.376348109801 | -13365.376348109801 | -13365.376348109812 | -13365.376348109829 | -13365.376348109794 | -13365.376348109783 | -13365.376348109783 | -13365.376348109783 | -13365.376348109783 | -13365.376348109778 | -13365.376348109778 | -13365.376348109792 | -13365.376348109776 | -13365.376348109834 | -13365.376348109792 | -13365.376348109776 | -13365.376348109834 | -13365.376348109792 | -13365.376348109818 | -13365.376348109776 | -13365.376348109845 | -13365.376348109814 | -13365.376348109816 | -13365.376348109796 | -13365.376348109805 | ATOM/regtest-1/Er.inp |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | -28975.418149043584 | -28975.418149043588 | 1.88331e-15 | 0 | -28975.418149043551 | -28975.418149043551 | -28975.418149043551 | -28975.418149043540 | -28975.418149043540 | -28975.418149043540 | -28975.418149043540 | -28975.418149043609 | -28975.418149043617 | -28975.418149043537 | -28975.418149043609 | -28975.418149043609 | -28975.418149043609 | -28975.418149043609 | -28975.418149043628 | -28975.418149043591 | -28975.418149043642 | -28975.418149043588 | -28975.418149043595 | -28975.418149043642 | -28975.418149043588 | -28975.418149043595 | -28975.418149043642 | -28975.418149043613 | -28975.418149043588 | -28975.418149043628 | -28975.418149043573 | -28975.418149043573 | -28975.418149043573 | -28975.418149043580 | ATOM/regtest-1/Es.inp |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | -11038.900942216243 | -11038.900942216269 | 2.96604e-15 | 0 | -11038.900942216258 | -11038.900942216258 | -11038.900942216258 | -11038.900942216284 | -11038.900942216284 | -11038.900942216284 | -11038.900942216284 | -11038.900942216236 | -11038.900942216256 | -11038.900942216256 | -11038.900942216287 | -11038.900942216287 | -11038.900942216287 | -11038.900942216287 | -11038.900942216264 | -11038.900942216264 | -11038.900942216247 | -11038.900942216269 | -11038.900942216269 | -11038.900942216247 | -11038.900942216269 | -11038.900942216269 | -11038.900942216247 | -11038.900942216236 | -11038.900942216269 | -11038.900942216271 | -11038.900942216247 | -11038.900942216260 | -11038.900942216238 | -11038.900942216269 | ATOM/regtest-1/Eu.inp |
| ATOM/regtest-1/F.inp | 35 | 1.0e-12 | -24.155930244393 | -24.155930244393002 | 0 | 0 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | -24.155930244393 | ATOM/regtest-1/F.inp |
| ATOM/regtest-1/Fe.inp | 35 | 1.0e-12 | -1269.185907354050 | -1269.18590735405 | 2.32894e-15 | 0 | -1269.185907354051 | -1269.185907354051 | -1269.185907354051 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354051 | -1269.185907354050 | -1269.185907354052 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354051 | -1269.185907354050 | -1269.185907354051 | -1269.185907354050 | -1269.185907354047 | -1269.185907354051 | -1269.185907354050 | -1269.185907354047 | -1269.185907354051 | -1269.185907354050 | -1269.185907354050 | -1269.185907354052 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | ATOM/regtest-1/Fe.inp |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | -31274.345815344659 | -31274.345815344663 | 2.09384e-15 | 0 | -31274.345815344659 | -31274.345815344659 | -31274.345815344659 | -31274.345815344663 | -31274.345815344663 | -31274.345815344663 | -31274.345815344663 | -31274.345815344695 | -31274.345815344659 | -31274.345815344634 | -31274.345815344721 | -31274.345815344721 | -31274.345815344721 | -31274.345815344721 | -31274.345815344652 | -31274.345815344652 | -31274.345815344725 | -31274.345815344655 | -31274.345815344652 | -31274.345815344725 | -31274.345815344655 | -31274.345815344652 | -31274.345815344725 | -31274.345815344634 | -31274.345815344655 | -31274.345815344630 | -31274.345815344666 | -31274.345815344699 | -31274.345815344648 | -31274.345815344728 | ATOM/regtest-1/Fm.inp |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | -24256.533496930944 | -24256.533496930602 | 1.66477e-14 | 0 | -24256.533496931006 | -24256.533496931006 | -24256.533496931006 | -24256.533496930686 | -24256.533496930588 | -24256.533496930493 | -24256.533496930686 | -24256.533496930497 | -24256.533496930489 | -24256.533496930937 | -24256.533496930842 | -24256.533496930842 | -24256.533496930795 | -24256.533496930795 | -24256.533496930242 | -24256.533496930242 | -24256.533496930901 | -24256.533496930599 | -24256.533496930613 | -24256.533496930901 | -24256.533496930599 | -24256.533496930613 | -24256.533496930901 | -24256.533496930457 | -24256.533496930599 | -24256.533496930551 | -24256.533496930413 | -24256.533496930570 | -24256.533496930602 | -24256.533496930439 | ATOM/regtest-1/Fr.inp |
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | -141.305136524845 | -141.30513652484399 | 7.24094e-15 | 0 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524845 | ATOM/regtest-1/Ga.inp |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | -10382.687670791604 | -10382.687670791602 | 1.40156e-15 | 0 | -10382.687670791607 | -10382.687670791607 | -10382.687670791607 | -10382.687670791593 | -10382.687670791602 | -10382.687670791602 | -10382.687670791602 | -10382.687670791594 | -10382.687670791602 | -10382.687670791607 | -10382.687670791605 | -10382.687670791605 | -10382.687670791602 | -10382.687670791602 | -10382.687670791607 | -10382.687670791587 | -10382.687670791598 | -10382.687670791600 | -10382.687670791611 | -10382.687670791598 | -10382.687670791600 | -10382.687670791611 | -10382.687670791598 | -10382.687670791605 | -10382.687670791600 | -10382.687670791602 | -10382.687670791593 | -10382.687670791613 | -10382.687670791594 | -10382.687670791594 | ATOM/regtest-1/Gd.inp |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | -2076.605271023545 | -2076.605271023534 | 4.81769e-15 | 0 | -2076.605271023534 | -2076.605271023534 | -2076.605271023534 | -2076.605271023529 | -2076.605271023524 | -2076.605271023529 | -2076.605271023535 | -2076.605271023530 | -2076.605271023535 | -2076.605271023535 | -2076.605271023541 | -2076.605271023541 | -2076.605271023541 | -2076.605271023541 | -2076.605271023533 | -2076.605271023533 | -2076.605271023534 | -2076.605271023537 | -2076.605271023532 | -2076.605271023534 | -2076.605271023537 | -2076.605271023532 | -2076.605271023534 | -2076.605271023534 | -2076.605271023537 | -2076.605271023534 | -2076.605271023531 | -2076.605271023534 | -2076.605271023536 | -2076.605271023543 | ATOM/regtest-1/Ge.inp |
| ATOM/regtest-1/H.inp | 35 | 1.0e-12 | -0.457648648451 | -0.45764864845100001 | 0 | 0 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | -0.457648648451 | ATOM/regtest-1/H.inp |
| ATOM/regtest-1/He.inp | 35 | 1.0e-12 | -2.855160426154 | -2.8551604261539998 | 0 | 0 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | -2.855160426154 | ATOM/regtest-1/He.inp |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | -14315.157855084748 | -14315.157855084741 | 2.54135e-15 | 0 | -14315.157855084728 | -14315.157855084728 | -14315.157855084728 | -14315.157855084752 | -14315.157855084752 | -14315.157855084752 | -14315.157855084752 | -14315.157855084743 | -14315.157855084739 | -14315.157855084741 | -14315.157855084746 | -14315.157855084746 | -14315.157855084746 | -14315.157855084746 | -14315.157855084717 | -14315.157855084717 | -14315.157855084704 | -14315.157855084752 | -14315.157855084735 | -14315.157855084704 | -14315.157855084752 | -14315.157855084735 | -14315.157855084704 | -14315.157855084739 | -14315.157855084752 | -14315.157855084737 | -14315.157855084726 | -14315.157855084744 | -14315.157855084763 | -14315.157855084744 | ATOM/regtest-1/Hf.inp |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | -18489.969415112271 | -18489.969415112289 | 5.50912e-15 | 0 | -18489.969415112311 | -18489.969415112311 | -18489.969415112311 | -18489.969415112326 | -18489.969415112326 | -18489.969415112249 | -18489.969415112249 | -18489.969415112373 | -18489.969415112319 | -18489.969415112271 | -18489.969415112213 | -18489.969415112213 | -18489.969415112202 | -18489.969415112202 | -18489.969415112289 | -18489.969415112293 | -18489.969415112308 | -18489.969415112286 | -18489.969415112289 | -18489.969415112308 | -18489.969415112286 | -18489.969415112289 | -18489.969415112308 | -18489.969415112293 | -18489.969415112286 | -18489.969415112293 | -18489.969415112275 | -18489.969415112224 | -18489.969415112337 | -18489.969415112188 | ATOM/regtest-1/Hg.inp |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | -12061.463640656326 | -12061.463640656366 | 6.63564e-15 | 0 | -12061.463640656359 | -12061.463640656359 | -12061.463640656359 | -12061.463640656366 | -12061.463640656366 | -12061.463640656366 | -12061.463640656366 | -12061.463640656348 | -12061.463640656350 | -12061.463640656330 | -12061.463640656428 | -12061.463640656428 | -12061.463640656428 | -12061.463640656428 | -12061.463640656346 | -12061.463640656346 | -12061.463640656431 | -12061.463640656366 | -12061.463640656446 | -12061.463640656431 | -12061.463640656366 | -12061.463640656446 | -12061.463640656431 | -12061.463640656355 | -12061.463640656366 | -12061.463640656370 | -12061.463640656344 | -12061.463640656415 | -12061.463640656375 | -12061.463640656388 | ATOM/regtest-1/Ho.inp |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | -6277.337937891358 | -6277.3379378913569 | 2.0284e-15 | 0 | -6277.337937891354 | -6277.337937891354 | -6277.337937891354 | -6277.337937891353 | -6277.337937891353 | -6277.337937891353 | -6277.337937891353 | -6277.337937891361 | -6277.337937891361 | -6277.337937891352 | -6277.337937891357 | -6277.337937891357 | -6277.337937891357 | -6277.337937891357 | -6277.337937891370 | -6277.337937891370 | -6277.337937891357 | -6277.337937891358 | -6277.337937891360 | -6277.337937891357 | -6277.337937891358 | -6277.337937891360 | -6277.337937891357 | -6277.337937891360 | -6277.337937891358 | -6277.337937891345 | -6277.337937891356 | -6277.337937891360 | -6277.337937891366 | -6277.337937891365 | ATOM/regtest-1/I.inp |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | -5742.002592064516 | -5742.0025920645276 | 4.91019e-15 | 0 | -5742.002592064530 | -5742.002592064530 | -5742.002592064530 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064543 | -5742.002592064550 | -5742.002592064556 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064525 | -5742.002592064533 | -5742.002592064554 | -5742.002592064525 | -5742.002592064533 | -5742.002592064554 | -5742.002592064525 | -5742.002592064520 | -5742.002592064533 | -5742.002592064538 | -5742.002592064530 | -5742.002592064513 | -5742.002592064520 | -5742.002592064526 | ATOM/regtest-1/In.inp |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | -16809.392853649279 | -16809.392853649257 | 5.62706e-15 | 0 | -16809.392853649300 | -16809.392853649300 | -16809.392853649300 | -16809.392853649249 | -16809.392853649249 | -16809.392853649249 | -16809.392853649249 | -16809.392853649282 | -16809.392853649231 | -16809.392853649224 | -16809.392853649326 | -16809.392853649326 | -16809.392853649326 | -16809.392853649326 | -16809.392853649249 | -16809.392853649249 | -16809.392853649271 | -16809.392853649257 | -16809.392853649239 | -16809.392853649271 | -16809.392853649257 | -16809.392853649239 | -16809.392853649271 | -16809.392853649246 | -16809.392853649257 | -16809.392853649289 | -16809.392853649195 | -16809.392853649351 | -16809.392853649268 | -16809.392853649340 | ATOM/regtest-1/Ir.inp |
| ATOM/regtest-1/K.inp | 35 | 1.0e-12 | -599.894767798057 | -599.89476779805796 | 1.51609e-15 | 0 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798058 | -599.894767798057 | ATOM/regtest-1/K.inp |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | -1202.238539503363 | -1202.2385395033709 | 3.40425e-15 | 0 | -1202.238539503369 | -1202.238539503369 | -1202.238539503369 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503374 | -1202.238539503374 | -1202.238539503367 | -1202.238539503370 | -1202.238539503370 | -1202.238539503370 | -1202.238539503370 | -1202.238539503370 | -1202.238539503370 | -1202.238539503368 | -1202.238539503375 | -1202.238539503372 | -1202.238539503368 | -1202.238539503375 | -1202.238539503372 | -1202.238539503368 | -1202.238539503375 | -1202.238539503375 | -1202.238539503373 | -1202.238539503372 | -1202.238539503373 | -1202.238539503371 | -1202.238539503368 | ATOM/regtest-1/Kr.inp |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | -8907.178393448085 | -8907.1783934482555 | 1.7971e-14 | 0 | -8907.178393448095 | -8907.178393448095 | -8907.178393448095 | -8907.178393448354 | -8907.178393448134 | -8907.178393448328 | -8907.178393448310 | -8907.178393448326 | -8907.178393448306 | -8907.178393448381 | -8907.178393448219 | -8907.178393448219 | -8907.178393448219 | -8907.178393448219 | -8907.178393448405 | -8907.178393448405 | -8907.178393448228 | -8907.178393448263 | -8907.178393448256 | -8907.178393448228 | -8907.178393448263 | -8907.178393448256 | -8907.178393448228 | -8907.178393448348 | -8907.178393448263 | -8907.178393448155 | -8907.178393448228 | -8907.178393448328 | -8907.178393448257 | -8907.178393448205 | ATOM/regtest-1/La.inp |
| ATOM/regtest-1/Li.inp | 35 | 1.0e-12 | -7.448964316275 | -7.4489643162750001 | 0 | 0 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | -7.448964316275 | ATOM/regtest-1/Li.inp |
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | -33560.761446558608 | -33560.761446558681 | 3.25199e-15 | 0 | -33560.761446558587 | -33560.761446558587 | -33560.761446558587 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -33560.761446558645 | -33560.761446558638 | -33560.761446558659 | -33560.761446558725 | -33560.761446558725 | -33560.761446558725 | -33560.761446558725 | -33560.761446558623 | -33560.761446558761 | -33560.761446558710 | -33560.761446558688 | -33560.761446558572 | -33560.761446558710 | -33560.761446558688 | -33560.761446558572 | -33560.761446558710 | -33560.761446558688 | -33560.761446558688 | -33560.761446558667 | -33560.761446558688 | -33560.761446558754 | -33560.761446558667 | -33560.761446558732 | ATOM/regtest-1/Lr.inp |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | -13847.754838320039 | -13847.754838319992 | 3.67798e-15 | 0 | -13847.754838319986 | -13847.754838319986 | -13847.754838319986 | -13847.754838319945 | -13847.754838319945 | -13847.754838319945 | -13847.754838319945 | -13847.754838319981 | -13847.754838320008 | -13847.754838319974 | -13847.754838320003 | -13847.754838320003 | -13847.754838320003 | -13847.754838320003 | -13847.754838319979 | -13847.754838320014 | -13847.754838320043 | -13847.754838319976 | -13847.754838320032 | -13847.754838320043 | -13847.754838319976 | -13847.754838320032 | -13847.754838320043 | -13847.754838319972 | -13847.754838319976 | -13847.754838320003 | -13847.754838319959 | -13847.754838320001 | -13847.754838320021 | -13847.754838319992 | ATOM/regtest-1/Lu.inp |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | -32034.920390459069 | -32034.920390459047 | 5.33746e-15 | 0 | -32034.920390458985 | -32034.920390458985 | -32034.920390458985 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390459047 | -32034.920390459083 | -32034.920390458985 | -32034.920390459189 | -32034.920390459189 | -32034.920390459189 | -32034.920390459189 | -32034.920390459007 | -32034.920390459007 | -32034.920390459003 | -32034.920390458912 | -32034.920390459047 | -32034.920390459003 | -32034.920390458912 | -32034.920390459047 | -32034.920390459003 | -32034.920390458999 | -32034.920390458912 | -32034.920390459105 | -32034.920390459054 | -32034.920390459160 | -32034.920390459054 | -32034.920390459218 | 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 | -199.838235999816 | -199.838235999816 | -199.838235999815 | -199.838235999816 | -199.838235999817 | -199.838235999817 | -199.838235999815 | -199.838235999810 | -199.838235999810 | -199.838235999811 | -199.838235999811 | -199.838235999815 | -199.838235999815 | -199.838235999813 | -199.838235999814 | -199.838235999814 | -199.838235999813 | -199.838235999814 | -199.838235999814 | -199.838235999813 | -199.838235999815 | -199.838235999814 | -199.838235999813 | -199.838235999815 | -199.838235999814 | -199.838235999814 | -199.838235999811 | ATOM/regtest-1/Mg.inp |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | -1148.426745992361 | -1148.4267459923581 | 2.57383e-15 | 0 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992357 | -1148.426745992357 | -1148.426745992357 | -1148.426745992357 | -1148.426745992355 | -1148.426745992355 | -1148.426745992357 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992355 | -1148.426745992355 | -1148.426745992358 | -1148.426745992356 | -1148.426745992359 | -1148.426745992358 | -1148.426745992356 | -1148.426745992359 | -1148.426745992358 | -1148.426745992356 | -1148.426745992356 | -1148.426745992356 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992361 | ATOM/regtest-1/Mn.inp |
| ATOM/regtest-1/Mo.inp | 35 | 1.0e-12 | -7.280764062212 | -7.2807640622119996 | 0 | 0 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | -7.280764062212 | ATOM/regtest-1/Mo.inp |
| ATOM/regtest-1/N.inp | 35 | 1.0e-12 | -54.324392743876 | -54.324392743875997 | 0 | 0 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | -54.324392743876 | ATOM/regtest-1/N.inp |
| ATOM/regtest-1/Na.inp | 35 | 1.0e-12 | -162.164361900047 | -162.16436190005001 | 6.30953e-15 | 0 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900049 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900050 | ATOM/regtest-1/Na.inp |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | -3788.706944734586 | -3788.7069447346039 | 5.28119e-15 | 0 | -3788.706944734602 | -3788.706944734602 | -3788.706944734602 | -3788.706944734610 | -3788.706944734606 | -3788.706944734608 | -3788.706944734606 | -3788.706944734604 | -3788.706944734608 | -3788.706944734603 | -3788.706944734604 | -3788.706944734604 | -3788.706944734601 | -3788.706944734601 | -3788.706944734624 | -3788.706944734624 | -3788.706944734602 | -3788.706944734604 | -3788.706944734605 | -3788.706944734602 | -3788.706944734604 | -3788.706944734605 | -3788.706944734602 | -3788.706944734612 | -3788.706944734604 | -3788.706944734609 | -3788.706944734613 | -3788.706944734592 | -3788.706944734608 | -3788.706944734601 | ATOM/regtest-1/Nb.inp |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | -9285.360557295497 | -9285.3605572954966 | 2.54668e-15 | 0 | -9285.360557295500 | -9285.360557295500 | -9285.360557295500 | -9285.360557295511 | -9285.360557295511 | -9285.360557295482 | -9285.360557295478 | -9285.360557295508 | -9285.360557295498 | -9285.360557295497 | -9285.360557295475 | -9285.360557295475 | -9285.360557295475 | -9285.360557295475 | -9285.360557295511 | -9285.360557295511 | -9285.360557295482 | -9285.360557295504 | -9285.360557295491 | -9285.360557295482 | -9285.360557295504 | -9285.360557295491 | -9285.360557295482 | -9285.360557295484 | -9285.360557295504 | -9285.360557295520 | -9285.360557295475 | -9285.360557295475 | -9285.360557295517 | -9285.360557295497 | ATOM/regtest-1/Nd.inp |
| ATOM/regtest-1/Ne.inp | 35 | 1.0e-12 | -128.741292431383 | -128.74129243138299 | 7.72681e-15 | 0 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431382 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431382 | -128.741292431382 | -128.741292431383 | -128.741292431382 | -128.741292431382 | -128.741292431383 | -128.741292431383 | -128.741292431382 | -128.741292431382 | -128.741292431382 | -128.741292431383 | -128.741292431383 | -128.741292431383 | ATOM/regtest-1/Ne.inp |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | -1507.584369129009 | -1507.5843691290081 | 3.31804e-15 | 0 | -1507.584369129008 | -1507.584369129008 | -1507.584369129008 | -1507.584369129003 | -1507.584369129003 | -1507.584369129003 | -1507.584369129003 | -1507.584369129013 | -1507.584369129006 | -1507.584369129004 | -1507.584369129007 | -1507.584369129007 | -1507.584369129007 | -1507.584369129007 | -1507.584369129013 | -1507.584369129013 | -1507.584369129011 | -1507.584369129008 | -1507.584369129003 | -1507.584369129011 | -1507.584369129008 | -1507.584369129003 | -1507.584369129011 | -1507.584369129008 | -1507.584369129008 | -1507.584369129005 | -1507.584369129010 | -1507.584369129009 | -1507.584369129005 | -1507.584369129010 | ATOM/regtest-1/Ni.inp |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | -32781.062987846963 | -32781.062987846992 | 2.88543e-15 | 0 | -32781.062987846963 | -32781.062987846963 | -32781.062987846963 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987847086 | -32781.062987846926 | -32781.062987847079 | -32781.062987846970 | -32781.062987846970 | -32781.062987846970 | -32781.062987846970 | -32781.062987846984 | -32781.062987847035 | -32781.062987846904 | -32781.062987847006 | -32781.062987847021 | -32781.062987846904 | -32781.062987847006 | -32781.062987847021 | -32781.062987846904 | -32781.062987846955 | -32781.062987847006 | -32781.062987847021 | -32781.062987847014 | -32781.062987846992 | -32781.062987847043 | -32781.062987846992 | ATOM/regtest-1/No.inp |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | -26324.227023421838 | -26324.227023421889 | 3.31677e-15 | 0 | -26324.227023421823 | -26324.227023421823 | -26324.227023421823 | -26324.227023421958 | -26324.227023421958 | -26324.227023421958 | -26324.227023421958 | -26324.227023421900 | -26324.227023421896 | -26324.227023421914 | -26324.227023421892 | -26324.227023421892 | -26324.227023421892 | -26324.227023421892 | -26324.227023421885 | -26324.227023421885 | -26324.227023421852 | -26324.227023421801 | -26324.227023421867 | -26324.227023421852 | -26324.227023421801 | -26324.227023421867 | -26324.227023421852 | -26324.227023421889 | -26324.227023421801 | -26324.227023421870 | -26324.227023421900 | -26324.227023421896 | -26324.227023421816 | -26324.227023421914 | ATOM/regtest-1/Np.inp |
| ATOM/regtest-1/O.inp | 35 | 1.0e-12 | -74.916452218172 | -74.916452218171997 | 0 | 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 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | -74.916452218172 | ATOM/regtest-1/O.inp |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | -16293.593739778924 | -16293.59373977892 | 2.79096e-15 | 0 | -16293.593739778948 | -16293.593739778948 | -16293.593739778948 | -16293.593739778922 | -16293.593739778922 | -16293.593739778922 | -16293.593739778922 | -16293.593739778908 | -16293.593739778935 | -16293.593739778931 | -16293.593739778911 | -16293.593739778911 | -16293.593739778911 | -16293.593739778911 | -16293.593739778893 | -16293.593739778917 | -16293.593739778915 | -16293.593739778917 | -16293.593739778920 | -16293.593739778915 | -16293.593739778917 | -16293.593739778920 | -16293.593739778915 | -16293.593739778962 | -16293.593739778917 | -16293.593739778933 | -16293.593739778966 | -16293.593739778920 | -16293.593739778937 | -16293.593739778909 | ATOM/regtest-1/Os.inp |
| ATOM/regtest-1/P.inp | 35 | 1.0e-12 | -341.025422074612 | -341.025422074613 | 5.83393e-15 | 0 | -341.025422074614 | -341.025422074614 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074614 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074611 | -341.025422074613 | -341.025422074613 | -341.025422074611 | -341.025422074613 | -341.025422074613 | -341.025422074611 | -341.025422074613 | -341.025422074613 | -341.025422074614 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074613 | ATOM/regtest-1/P.inp |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | -25009.637645804374 | -25009.637645804338 | 3.49111e-15 | 0 | -25009.637645804338 | -25009.637645804338 | -25009.637645804338 | -25009.637645804320 | -25009.637645804320 | -25009.637645804320 | -25009.637645804320 | -25009.637645804400 | -25009.637645804345 | -25009.637645804425 | -25009.637645804250 | -25009.637645804250 | -25009.637645804250 | -25009.637645804250 | -25009.637645804323 | -25009.637645804371 | -25009.637645804360 | -25009.637645804349 | -25009.637645804334 | -25009.637645804360 | -25009.637645804349 | -25009.637645804334 | -25009.637645804360 | -25009.637645804381 | -25009.637645804349 | -25009.637645804349 | -25009.637645804385 | -25009.637645804272 | -25009.637645804254 | -25009.637645804287 | ATOM/regtest-1/Pa.inp |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | -19523.620036653581 | -19523.620036653534 | 3.72675e-15 | 0 | -19523.620036653545 | -19523.620036653545 | -19523.620036653545 | -19523.620036653516 | -19523.620036653516 | -19523.620036653516 | -19523.620036653516 | -19523.620036653498 | -19523.620036653490 | -19523.620036653549 | -19523.620036653560 | -19523.620036653560 | -19523.620036653560 | -19523.620036653560 | -19523.620036653461 | -19523.620036653461 | -19523.620036653479 | -19523.620036653534 | -19523.620036653465 | -19523.620036653479 | -19523.620036653534 | -19523.620036653465 | -19523.620036653479 | -19523.620036653494 | -19523.620036653534 | -19523.620036653538 | -19523.620036653505 | -19523.620036653581 | -19523.620036653549 | -19523.620036653563 | ATOM/regtest-1/Pb.inp |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | -4937.941493761939 | -4937.9414937619249 | 3.13114e-15 | 0 | -4937.941493761928 | -4937.941493761928 | -4937.941493761928 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761916 | -4937.941493761916 | -4937.941493761920 | -4937.941493761920 | -4937.941493761920 | -4937.941493761920 | -4937.941493761925 | -4937.941493761925 | -4937.941493761909 | -4937.941493761928 | -4937.941493761931 | -4937.941493761909 | -4937.941493761928 | -4937.941493761931 | -4937.941493761909 | -4937.941493761939 | -4937.941493761928 | -4937.941493761912 | -4937.941493761930 | -4937.941493761912 | -4937.941493761923 | -4937.941493761915 | ATOM/regtest-1/Pd.inp |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | -9651.249736044852 | -9651.2497360448979 | 3.01555e-15 | 0 | -9651.249736044872 | -9651.249736044872 | -9651.249736044872 | -9651.249736044880 | -9651.249736044880 | -9651.249736044880 | -9651.249736044880 | -9651.249736044889 | -9651.249736044920 | -9651.249736044903 | -9651.249736044902 | -9651.249736044902 | -9651.249736044902 | -9651.249736044902 | -9651.249736044898 | -9651.249736044898 | -9651.249736044900 | -9651.249736044896 | -9651.249736044896 | -9651.249736044900 | -9651.249736044896 | -9651.249736044896 | -9651.249736044900 | -9651.249736044922 | -9651.249736044896 | -9651.249736044883 | -9651.249736044902 | -9651.249736044898 | -9651.249736044927 | -9651.249736044896 | ATOM/regtest-1/Pm.inp |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | -20670.502303047491 | -20670.502303047502 | 4.39996e-15 | 0 | -20670.502303047451 | -20670.502303047451 | -20670.502303047451 | -20670.502303047502 | -20670.502303047502 | -20670.502303047502 | -20670.502303047502 | -20670.502303047509 | -20670.502303047506 | -20670.502303047459 | -20670.502303047513 | -20670.502303047513 | -20670.502303047513 | -20670.502303047513 | -20670.502303047499 | -20670.502303047499 | -20670.502303047531 | -20670.502303047469 | -20670.502303047495 | -20670.502303047531 | -20670.502303047469 | -20670.502303047495 | -20670.502303047531 | -20670.502303047411 | -20670.502303047469 | -20670.502303047509 | -20670.502303047491 | -20670.502303047513 | -20670.502303047517 | -20670.502303047539 | ATOM/regtest-1/Po.inp |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | -8895.969300207891 | -8895.9693002079166 | 2.45368e-15 | 0 | -8895.969300207928 | -8895.969300207928 | -8895.969300207928 | -8895.969300207915 | -8895.969300207915 | -8895.969300207915 | -8895.969300207915 | -8895.969300207922 | -8895.969300207926 | -8895.969300207917 | -8895.969300207917 | -8895.969300207917 | -8895.969300207917 | -8895.969300207917 | -8895.969300207908 | -8895.969300207908 | -8895.969300207926 | -8895.969300207917 | -8895.969300207929 | -8895.969300207926 | -8895.969300207917 | -8895.969300207929 | -8895.969300207926 | -8895.969300207906 | -8895.969300207917 | -8895.969300207918 | -8895.969300207938 | -8895.969300207911 | -8895.969300207920 | -8895.969300207909 | ATOM/regtest-1/Pr.inp |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | -16995.855824396451 | -16995.855824396473 | 1.71241e-15 | 0 | -16995.855824396443 | -16995.855824396443 | -16995.855824396443 | -16995.855824396476 | -16995.855824396476 | -16995.855824396476 | -16995.855824396476 | -16995.855824396491 | -16995.855824396494 | -16995.855824396469 | -16995.855824396451 | -16995.855824396451 | -16995.855824396451 | -16995.855824396451 | -16995.855824396476 | -16995.855824396484 | -16995.855824396473 | -16995.855824396484 | -16995.855824396465 | -16995.855824396473 | -16995.855824396484 | -16995.855824396465 | -16995.855824396473 | -16995.855824396498 | -16995.855824396484 | -16995.855824396462 | -16995.855824396465 | -16995.855824396458 | -16995.855824396462 | -16995.855824396451 | ATOM/regtest-1/Pt.inp |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | -27028.459891878771 | -27028.459891878887 | 4.84553e-15 | 0 | -27028.459891878887 | -27028.459891878887 | -27028.459891878887 | -27028.459891879018 | -27028.459891879018 | -27028.459891879018 | -27028.459891879018 | -27028.459891878891 | -27028.459891878836 | -27028.459891878909 | -27028.459891878858 | -27028.459891878858 | -27028.459891878858 | -27028.459891878858 | -27028.459891878902 | -27028.459891878902 | -27028.459891878963 | -27028.459891878869 | -27028.459891878862 | -27028.459891878963 | -27028.459891878869 | -27028.459891878862 | -27028.459891878963 | -27028.459891878774 | -27028.459891878869 | -27028.459891878887 | -27028.459891878927 | -27028.459891878865 | -27028.459891878934 | -27028.459891878920 | ATOM/regtest-1/Pu.inp |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | -14723.104398983784 | -14723.104398983767 | 1.60611e-15 | 0 | -14723.104398983762 | -14723.104398983762 | -14723.104398983762 | -14723.104398983767 | -14723.104398983767 | -14723.104398983767 | -14723.104398983767 | -14723.104398983767 | -14723.104398983774 | -14723.104398983774 | -14723.104398983776 | -14723.104398983776 | -14723.104398983776 | -14723.104398983776 | -14723.104398983745 | -14723.104398983760 | -14723.104398983764 | -14723.104398983778 | -14723.104398983773 | -14723.104398983764 | -14723.104398983778 | -14723.104398983773 | -14723.104398983764 | -14723.104398983774 | -14723.104398983778 | -14723.104398983756 | -14723.104398983760 | -14723.104398983765 | -14723.104398983744 | -14723.104398983756 | ATOM/regtest-1/Ra.inp |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | -2936.319637163677 | -2936.31963716368 | 2.32305e-15 | 0 | -2936.319637163687 | -2936.319637163687 | -2936.319637163687 | -2936.319637163679 | -2936.319637163679 | -2936.319637163679 | -2936.319637163679 | -2936.319637163677 | -2936.319637163675 | -2936.319637163677 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163680 | -2936.319637163682 | -2936.319637163676 | -2936.319637163685 | -2936.319637163682 | -2936.319637163676 | -2936.319637163685 | -2936.319637163682 | -2936.319637163679 | -2936.319637163676 | -2936.319637163680 | -2936.319637163679 | -2936.319637163680 | -2936.319637163685 | -2936.319637163675 | ATOM/regtest-1/Rb.inp |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | -15779.783125021524 | -15779.783125021435 | 4.03457e-15 | 0 | -15779.783125021424 | -15779.783125021424 | -15779.783125021424 | -15779.783125021402 | -15779.783125021402 | -15779.783125021402 | -15779.783125021402 | -15779.783125021460 | -15779.783125021424 | -15779.783125021437 | -15779.783125021435 | -15779.783125021435 | -15779.783125021435 | -15779.783125021435 | -15779.783125021439 | -15779.783125021415 | -15779.783125021435 | -15779.783125021404 | -15779.783125021455 | -15779.783125021435 | -15779.783125021404 | -15779.783125021455 | -15779.783125021435 | -15779.783125021371 | -15779.783125021404 | -15779.783125021493 | -15779.783125021408 | -15779.783125021486 | -15779.783125021444 | -15779.783125021471 | ATOM/regtest-1/Re.inp |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | -4682.991529519688 | -4682.991529519677 | 4.6611e-15 | 0 | -4682.991529519672 | -4682.991529519672 | -4682.991529519672 | -4682.991529519685 | -4682.991529519685 | -4682.991529519685 | -4682.991529519685 | -4682.991529519694 | -4682.991529519694 | -4682.991529519675 | -4682.991529519673 | -4682.991529519673 | -4682.991529519673 | -4682.991529519673 | -4682.991529519696 | -4682.991529519696 | -4682.991529519672 | -4682.991529519699 | -4682.991529519677 | -4682.991529519672 | -4682.991529519699 | -4682.991529519677 | -4682.991529519672 | -4682.991529519698 | -4682.991529519699 | -4682.991529519674 | -4682.991529519671 | -4682.991529519692 | -4682.991529519688 | -4682.991529519694 | ATOM/regtest-1/Rh.inp |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | -21819.776384259414 | -21819.776384259443 | 2.66766e-15 | 0 | -21819.776384259498 | -21819.776384259498 | -21819.776384259498 | -21819.776384259429 | -21819.776384259425 | -21819.776384259483 | -21819.776384259425 | -21819.776384259410 | -21819.776384259403 | -21819.776384259385 | -21819.776384259418 | -21819.776384259418 | -21819.776384259418 | -21819.776384259418 | -21819.776384259399 | -21819.776384259443 | -21819.776384259469 | -21819.776384259447 | -21819.776384259465 | -21819.776384259469 | -21819.776384259447 | -21819.776384259465 | -21819.776384259469 | -21819.776384259465 | -21819.776384259447 | -21819.776384259450 | -21819.776384259403 | -21819.776384259389 | -21819.776384259421 | -21819.776384259436 | ATOM/regtest-1/Rn.inp |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | -4438.882360361475 | -4438.8823603614846 | 3.27828e-15 | 0 | -4438.882360361486 | -4438.882360361486 | -4438.882360361486 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361488 | -4438.882360361486 | -4438.882360361486 | -4438.882360361494 | -4438.882360361494 | -4438.882360361494 | -4438.882360361494 | -4438.882360361476 | -4438.882360361476 | -4438.882360361492 | -4438.882360361475 | -4438.882360361481 | -4438.882360361492 | -4438.882360361475 | -4438.882360361481 | -4438.882360361492 | -4438.882360361470 | -4438.882360361475 | -4438.882360361473 | -4438.882360361476 | -4438.882360361477 | -4438.882360361475 | -4438.882360361483 | ATOM/regtest-1/Ru.inp |
| ATOM/regtest-1/S.inp | 35 | 1.0e-12 | -398.093297681921 | -398.09329768192299 | 4.99762e-15 | 0 | -398.093297681924 | -398.093297681924 | -398.093297681924 | -398.093297681923 | -398.093297681923 | -398.093297681923 | -398.093297681923 | -398.093297681923 | -398.093297681923 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681923 | -398.093297681923 | -398.093297681921 | -398.093297681923 | -398.093297681923 | -398.093297681921 | -398.093297681923 | -398.093297681923 | -398.093297681921 | -398.093297681924 | -398.093297681923 | -398.093297681923 | -398.093297681923 | -398.093297681921 | -398.093297681924 | -398.093297681921 | ATOM/regtest-1/S.inp |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | -6310.230407621436 | -6310.2304076214214 | 3.74738e-15 | 0 | -6310.230407621398 | -6310.230407621398 | -6310.230407621398 | -6310.230407621436 | -6310.230407621436 | -6310.230407621436 | -6310.230407621436 | -6310.230407621425 | -6310.230407621427 | -6310.230407621419 | -6310.230407621421 | -6310.230407621421 | -6310.230407621421 | -6310.230407621421 | -6310.230407621409 | -6310.230407621409 | -6310.230407621406 | -6310.230407621438 | -6310.230407621413 | -6310.230407621406 | -6310.230407621438 | -6310.230407621413 | -6310.230407621406 | -6310.230407621431 | -6310.230407621438 | -6310.230407621428 | -6310.230407621418 | -6310.230407621433 | -6310.230407621419 | -6310.230407621429 | ATOM/regtest-1/Sb.inp |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | -758.665287388325 | -758.66528738832801 | 5.24479e-15 | 0 | -758.665287388329 | -758.665287388329 | -758.665287388329 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388330 | -758.665287388328 | -758.665287388330 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388330 | -758.665287388330 | -758.665287388331 | -758.665287388325 | -758.665287388327 | -758.665287388331 | -758.665287388325 | -758.665287388327 | -758.665287388331 | -758.665287388328 | -758.665287388325 | -758.665287388332 | -758.665287388326 | -758.665287388326 | -758.665287388329 | -758.665287388327 | ATOM/regtest-1/Sc.inp |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | -2401.120959563841 | -2401.1209595638529 | 4.54535e-15 | 0 | -2401.120959563860 | -2401.120959563860 | -2401.120959563860 | -2401.120959563853 | -2401.120959563853 | -2401.120959563853 | -2401.120959563853 | -2401.120959563849 | -2401.120959563853 | -2401.120959563851 | -2401.120959563849 | -2401.120959563849 | -2401.120959563849 | -2401.120959563849 | -2401.120959563864 | -2401.120959563864 | -2401.120959563854 | -2401.120959563853 | -2401.120959563852 | -2401.120959563854 | -2401.120959563853 | -2401.120959563852 | -2401.120959563854 | -2401.120959563854 | -2401.120959563853 | -2401.120959563854 | -2401.120959563848 | -2401.120959563853 | -2401.120959563853 | -2401.120959563854 | ATOM/regtest-1/Se.inp |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | -289.360567005378 | -289.36056700537898 | 3.53601e-15 | 0 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005379 | -289.360567005380 | -289.360567005380 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005380 | -289.360567005378 | ATOM/regtest-1/Si.inp |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | -10038.122558654788 | -10038.12255865483 | 2.35571e-15 | 0 | -10038.122558654821 | -10038.122558654821 | -10038.122558654821 | -10038.122558654832 | -10038.122558654832 | -10038.122558654832 | -10038.122558654832 | -10038.122558654812 | -10038.122558654817 | -10038.122558654808 | -10038.122558654830 | -10038.122558654830 | -10038.122558654830 | -10038.122558654830 | -10038.122558654821 | -10038.122558654821 | -10038.122558654837 | -10038.122558654830 | -10038.122558654806 | -10038.122558654837 | -10038.122558654830 | -10038.122558654806 | -10038.122558654837 | -10038.122558654843 | -10038.122558654830 | -10038.122558654815 | -10038.122558654830 | -10038.122558654839 | -10038.122558654833 | -10038.122558654832 | ATOM/regtest-1/Sm.inp |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | -6019.814831869649 | -6019.8148318696603 | 3.47492e-15 | 0 | -6019.814831869679 | -6019.814831869679 | -6019.814831869679 | -6019.814831869674 | -6019.814831869674 | -6019.814831869674 | -6019.814831869674 | -6019.814831869639 | -6019.814831869656 | -6019.814831869661 | -6019.814831869655 | -6019.814831869655 | -6019.814831869655 | -6019.814831869655 | -6019.814831869649 | -6019.814831869649 | -6019.814831869646 | -6019.814831869663 | -6019.814831869667 | -6019.814831869646 | -6019.814831869663 | -6019.814831869667 | -6019.814831869646 | -6019.814831869659 | -6019.814831869663 | -6019.814831869660 | -6019.814831869659 | -6019.814831869654 | -6019.814831869649 | -6019.814831869670 | ATOM/regtest-1/Sn.inp |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | -3129.388218546485 | -3129.3882185464859 | 4.06882e-15 | 0 | -3129.388218546484 | -3129.388218546484 | -3129.388218546484 | -3129.388218546474 | -3129.388218546474 | -3129.388218546474 | -3129.388218546474 | -3129.388218546486 | -3129.388218546479 | -3129.388218546487 | -3129.388218546491 | -3129.388218546491 | -3129.388218546491 | -3129.388218546491 | -3129.388218546484 | -3129.388218546484 | -3129.388218546489 | -3129.388218546493 | -3129.388218546486 | -3129.388218546489 | -3129.388218546493 | -3129.388218546486 | -3129.388218546489 | -3129.388218546487 | -3129.388218546493 | -3129.388218546493 | -3129.388218546473 | -3129.388218546491 | -3129.388218546494 | -3129.388218546485 | ATOM/regtest-1/Sr.inp |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | -14795.474901677364 | -14795.474901677384 | 5.90123e-15 | 0 | -14795.474901677408 | -14795.474901677408 | -14795.474901677408 | -14795.474901677357 | -14795.474901677357 | -14795.474901677357 | -14795.474901677357 | -14795.474901677357 | -14795.474901677406 | -14795.474901677342 | -14795.474901677420 | -14795.474901677420 | -14795.474901677420 | -14795.474901677420 | -14795.474901677359 | -14795.474901677359 | -14795.474901677375 | -14795.474901677384 | -14795.474901677388 | -14795.474901677375 | -14795.474901677384 | -14795.474901677388 | -14795.474901677375 | -14795.474901677426 | -14795.474901677384 | -14795.474901677395 | -14795.474901677386 | -14795.474901677353 | -14795.474901677297 | -14795.474901677355 | ATOM/regtest-1/Ta.inp |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | -11229.649115708382 | -11229.649115708375 | 4.04952e-15 | 0 | -11229.649115708378 | -11229.649115708378 | -11229.649115708378 | -11229.649115708375 | -11229.649115708375 | -11229.649115708375 | -11229.649115708375 | -11229.649115708420 | -11229.649115708373 | -11229.649115708396 | -11229.649115708376 | -11229.649115708376 | -11229.649115708376 | -11229.649115708376 | -11229.649115708344 | -11229.649115708375 | -11229.649115708367 | -11229.649115708371 | -11229.649115708356 | -11229.649115708367 | -11229.649115708371 | -11229.649115708356 | -11229.649115708367 | -11229.649115708373 | -11229.649115708371 | -11229.649115708349 | -11229.649115708398 | -11229.649115708382 | -11229.649115708386 | -11229.649115708360 | ATOM/regtest-1/Tb.inp |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | -4206.714144398905 | -4206.7141443988912 | 5.83742e-15 | 0 | -4206.714144398901 | -4206.714144398901 | -4206.714144398901 | -4206.714144398888 | -4206.714144398888 | -4206.714144398888 | -4206.714144398888 | -4206.714144398905 | -4206.714144398898 | -4206.714144398885 | -4206.714144398872 | -4206.714144398872 | -4206.714144398872 | -4206.714144398872 | -4206.714144398891 | -4206.714144398891 | -4206.714144398900 | -4206.714144398890 | -4206.714144398891 | -4206.714144398900 | -4206.714144398890 | -4206.714144398891 | -4206.714144398900 | -4206.714144398911 | -4206.714144398890 | -4206.714144398905 | -4206.714144398897 | -4206.714144398867 | -4206.714144398902 | -4206.714144398896 | ATOM/regtest-1/Tc.inp |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | -6614.277191170443 | -6614.2771911704303 | 3.57512e-15 | 0 | -6614.277191170413 | -6614.277191170413 | -6614.277191170413 | -6614.277191170422 | -6614.277191170422 | -6614.277191170422 | -6614.277191170422 | -6614.277191170454 | -6614.277191170434 | -6614.277191170443 | -6614.277191170432 | -6614.277191170432 | -6614.277191170432 | -6614.277191170432 | -6614.277191170429 | -6614.277191170429 | -6614.277191170439 | -6614.277191170430 | -6614.277191170438 | -6614.277191170439 | -6614.277191170430 | -6614.277191170438 | -6614.277191170439 | -6614.277191170419 | -6614.277191170430 | -6614.277191170429 | -6614.277191170425 | -6614.277191170431 | -6614.277191170409 | -6614.277191170428 | ATOM/regtest-1/Te.inp |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | -24362.665311390039 | -24362.66531139001 | 4.47978e-15 | 0 | -24362.665311390010 | -24362.665311390010 | -24362.665311390010 | -24362.665311390039 | -24362.665311390039 | -24362.665311390039 | -24362.665311390039 | -24362.665311389901 | -24362.665311389930 | -24362.665311390017 | -24362.665311389912 | -24362.665311389912 | -24362.665311389912 | -24362.665311389912 | -24362.665311390010 | -24362.665311390010 | -24362.665311390014 | -24362.665311389963 | -24362.665311390043 | -24362.665311390014 | -24362.665311389963 | -24362.665311390043 | -24362.665311390014 | -24362.665311389992 | -24362.665311389963 | -24362.665311389970 | -24362.665311390057 | -24362.665311389967 | -24362.665311389937 | -24362.665311389999 | ATOM/regtest-1/Th.inp |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | -849.069869775765 | -849.069869775764 | 4.68635e-15 | 0 | -849.069869775763 | -849.069869775763 | -849.069869775763 | -849.069869775760 | -849.069869775760 | -849.069869775760 | -849.069869775760 | -849.069869775763 | -849.069869775766 | -849.069869775763 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775765 | -849.069869775765 | -849.069869775767 | -849.069869775764 | -849.069869775765 | -849.069869775767 | -849.069869775764 | -849.069869775765 | -849.069869775767 | -849.069869775765 | -849.069869775764 | -849.069869775766 | -849.069869775762 | -849.069869775764 | -849.069869775766 | -849.069869775766 | ATOM/regtest-1/Ti.inp |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | -18964.980392422782 | -18964.980392422716 | 4.412e-15 | 0 | -18964.980392422691 | -18964.980392422691 | -18964.980392422691 | -18964.980392422782 | -18964.980392422782 | -18964.980392422782 | -18964.980392422782 | -18964.980392422694 | -18964.980392422687 | -18964.980392422771 | -18964.980392422691 | -18964.980392422691 | -18964.980392422691 | -18964.980392422691 | -18964.980392422720 | -18964.980392422720 | -18964.980392422716 | -18964.980392422753 | -18964.980392422800 | -18964.980392422716 | -18964.980392422753 | -18964.980392422800 | -18964.980392422716 | -18964.980392422727 | -18964.980392422753 | -18964.980392422734 | -18964.980392422684 | -18964.980392422676 | -18964.980392422716 | -18964.980392422698 | ATOM/regtest-1/Tl.inp |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | -12943.673231341332 | -12943.673231341252 | 2.10797e-15 | 0 | -12943.673231341230 | -12943.673231341230 | -12943.673231341230 | -12943.673231341272 | -12943.673231341272 | -12943.673231341272 | -12943.673231341272 | -12943.673231341272 | -12943.673231341276 | -12943.673231341225 | -12943.673231341256 | -12943.673231341256 | -12943.673231341256 | -12943.673231341256 | -12943.673231341256 | -12943.673231341256 | -12943.673231341230 | -12943.673231341252 | -12943.673231341239 | -12943.673231341230 | -12943.673231341252 | -12943.673231341239 | -12943.673231341230 | -12943.673231341247 | -12943.673231341252 | -12943.673231341234 | -12943.673231341256 | -12943.673231341252 | -12943.673231341272 | -12943.673231341243 | ATOM/regtest-1/Tm.inp |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | -25598.130377186080 | -25598.130377186048 | 6.25323e-15 | 0 | -25598.130377186029 | -25598.130377186029 | -25598.130377186029 | -25598.130377186128 | -25598.130377186128 | -25598.130377186109 | -25598.130377186160 | -25598.130377186008 | -25598.130377186040 | -25598.130377186062 | -25598.130377186040 | -25598.130377186040 | -25598.130377186040 | -25598.130377186040 | -25598.130377186113 | -25598.130377186208 | -25598.130377186048 | -25598.130377186048 | -25598.130377186135 | -25598.130377186048 | -25598.130377186048 | -25598.130377186135 | -25598.130377186048 | -25598.130377186088 | -25598.130377186048 | -25598.130377186098 | -25598.130377186084 | -25598.130377186044 | -25598.130377186051 | -25598.130377186051 | ATOM/regtest-1/U.inp |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | -941.660675122609 | -941.66067512260997 | 5.31213e-15 | 0 | -941.660675122611 | -941.660675122611 | -941.660675122611 | -941.660675122610 | -941.660675122610 | -941.660675122610 | -941.660675122610 | -941.660675122610 | -941.660675122610 | -941.660675122606 | -941.660675122608 | -941.660675122608 | -941.660675122608 | -941.660675122608 | -941.660675122610 | -941.660675122610 | -941.660675122606 | -941.660675122612 | -941.660675122610 | -941.660675122606 | -941.660675122612 | -941.660675122610 | -941.660675122606 | -941.660675122607 | -941.660675122612 | -941.660675122607 | -941.660675122605 | -941.660675122606 | -941.660675122611 | -941.660675122610 | ATOM/regtest-1/V.inp |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | -15283.018032218348 | -15283.018032218417 | 4.52277e-15 | 0 | -15283.018032218417 | -15283.018032218417 | -15283.018032218417 | -15283.018032218359 | -15283.018032218359 | -15283.018032218359 | -15283.018032218359 | -15283.018032218390 | -15283.018032218348 | -15283.018032218439 | -15283.018032218451 | -15283.018032218451 | -15283.018032218451 | -15283.018032218451 | -15283.018032218421 | -15283.018032218421 | -15283.018032218370 | -15283.018032218444 | -15283.018032218375 | -15283.018032218370 | -15283.018032218444 | -15283.018032218375 | -15283.018032218370 | -15283.018032218406 | -15283.018032218444 | -15283.018032218406 | -15283.018032218441 | -15283.018032218435 | -15283.018032218402 | -15283.018032218430 | ATOM/regtest-1/W.inp |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | -5307.534782330825 | -5307.5347823308311 | 1.54223e-15 | 0 | -5307.534782330828 | -5307.534782330828 | -5307.534782330828 | -5307.534782330834 | -5307.534782330836 | -5307.534782330831 | -5307.534782330836 | -5307.534782330835 | -5307.534782330831 | -5307.534782330830 | -5307.534782330831 | -5307.534782330831 | -5307.534782330831 | -5307.534782330831 | -5307.534782330824 | -5307.534782330824 | -5307.534782330828 | -5307.534782330839 | -5307.534782330839 | -5307.534782330828 | -5307.534782330839 | -5307.534782330839 | -5307.534782330828 | -5307.534782330837 | -5307.534782330839 | -5307.534782330827 | -5307.534782330830 | -5307.534782330826 | -5307.534782330837 | -5307.534782330829 | ATOM/regtest-1/Xe.inp |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | -3333.557345854181 | -3333.557345854188 | 3.00113e-15 | 0 | -3333.557345854189 | -3333.557345854189 | -3333.557345854189 | -3333.557345854193 | -3333.557345854193 | -3333.557345854193 | -3333.557345854193 | -3333.557345854189 | -3333.557345854182 | -3333.557345854198 | -3333.557345854188 | -3333.557345854188 | -3333.557345854188 | -3333.557345854188 | -3333.557345854196 | -3333.557345854196 | -3333.557345854183 | -3333.557345854187 | -3333.557345854188 | -3333.557345854183 | -3333.557345854187 | -3333.557345854188 | -3333.557345854183 | -3333.557345854197 | -3333.557345854187 | -3333.557345854178 | -3333.557345854183 | -3333.557345854192 | -3333.557345854195 | -3333.557345854186 | ATOM/regtest-1/Y.inp |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | -13395.794054369167 | -13395.794054369188 | 4.07364e-15 | 0 | -13395.794054369138 | -13395.794054369138 | -13395.794054369138 | -13395.794054369162 | -13395.794054369162 | -13395.794054369162 | -13395.794054369162 | -13395.794054369195 | -13395.794054369188 | -13395.794054369138 | -13395.794054369193 | -13395.794054369193 | -13395.794054369193 | -13395.794054369193 | -13395.794054369191 | -13395.794054369182 | -13395.794054369204 | -13395.794054369209 | -13395.794054369188 | -13395.794054369204 | -13395.794054369209 | -13395.794054369188 | -13395.794054369204 | -13395.794054369153 | -13395.794054369209 | -13395.794054369153 | -13395.794054369242 | -13395.794054369209 | -13395.794054369200 | -13395.794054369173 | ATOM/regtest-1/Yb.inp |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | -1699.535304184783 | -1699.5353041847841 | 1.20407e-15 | 0 | -1699.535304184786 | -1699.535304184786 | -1699.535304184786 | -1699.535304184782 | -1699.535304184782 | -1699.535304184782 | -1699.535304184782 | -1699.535304184785 | -1699.535304184785 | -1699.535304184784 | -1699.535304184786 | -1699.535304184786 | -1699.535304184786 | -1699.535304184786 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184786 | -1699.535304184782 | -1699.535304184784 | -1699.535304184786 | -1699.535304184782 | -1699.535304184784 | -1699.535304184782 | -1699.535304184786 | -1699.535304184782 | -1699.535304184784 | -1699.535304184784 | -1699.535304184783 | -1699.535304184786 | ATOM/regtest-1/Zn.inp |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | -3536.662607697585 | -3536.6626076975799 | 5.91472e-15 | 0 | -3536.662607697571 | -3536.662607697571 | -3536.662607697571 | -3536.662607697581 | -3536.662607697581 | -3536.662607697581 | -3536.662607697581 | -3536.662607697577 | -3536.662607697575 | -3536.662607697584 | -3536.662607697583 | -3536.662607697583 | -3536.662607697583 | -3536.662607697583 | -3536.662607697580 | -3536.662607697580 | -3536.662607697559 | -3536.662607697576 | -3536.662607697581 | -3536.662607697559 | -3536.662607697576 | -3536.662607697581 | -3536.662607697559 | -3536.662607697589 | -3536.662607697576 | -3536.662607697579 | -3536.662607697580 | -3536.662607697584 | -3536.662607697578 | -3536.662607697577 | ATOM/regtest-1/Zr.inp |
| ATOM/regtest-2/C.inp | 35 | 1.0e-12 | -37.799871796427 | -37.799871796426999 | 2.65045e-14 | 0 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796426 | -37.799871796427 | -37.799871796426 | -37.799871796427 | -37.799871796427 | -37.799871796426 | -37.799871796427 | -37.799871796427 | 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 | -37.758721798834 | -37.758721798834 | -37.758721798835 | -37.758721798834 | -37.758721798834 | -37.758721798835 | -37.758721798835 | -37.758721798834 | -37.758721798835 | -37.758721798835 | -37.758721798835 | -37.758721798834 | -37.758721798835 | ATOM/regtest-2/C_ADMM.inp |
| ATOM/regtest-2/C_tpss.inp | 35 | 1.0e-12 | -37.801438870459 | -37.801438870459002 | 0 | 0 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | -37.801438870459 | ATOM/regtest-2/C_tpss.inp |
| ATOM/regtest-2/F_1.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_1.inp |
| ATOM/regtest-2/F_2.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_2.inp |
| ATOM/regtest-2/F_3.inp | 35 | 1.0e-12 | -24.171954774816 | -24.171954774816001 | 0 | 0 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | -24.171954774816 | ATOM/regtest-2/F_3.inp |
| ATOM/regtest-2/F_4.inp | 35 | 1.0e-12 | -23.517790822114 | -23.517790822115 | 0 | 0 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | ATOM/regtest-2/F_4.inp |
| ATOM/regtest-2/F_5.inp | 35 | 1.0e-12 | -23.437623684262 | -23.437623684262 | 0 | 0 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | -23.437623684262 | ATOM/regtest-2/F_5.inp |
| ATOM/regtest-2/H.inp | 35 | 1.0e-12 | -0.499999999830 | -0.49999999982999999 | 0 | 0 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | -0.499999999830 | ATOM/regtest-2/H.inp |
| ATOM/regtest-2/He_1.inp | 35 | 1.0e-12 | -1.399307796698 | -1.3993077966980001 | 0 | 0 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | -1.399307796698 | ATOM/regtest-2/He_1.inp |
| ATOM/regtest-2/He_2.inp | 35 | 1.0e-12 | -1.336212351224 | -1.3362123512240001 | 0 | 0 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | -1.336212351224 | ATOM/regtest-2/He_2.inp |
| ATOM/regtest-2/He_3.inp | 35 | 1.0e-12 | -1.416270865184 | -1.4162708651839999 | 0 | 0 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | -1.416270865184 | ATOM/regtest-2/He_3.inp |
| ATOM/regtest-2/He_4.inp | 35 | 1.0e-12 | -1.344280962964 | -1.344280962964 | 0 | 0 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | -1.344280962964 | ATOM/regtest-2/He_4.inp |
| ATOM/regtest-2/He_5.inp | 35 | 1.0e-11 | -1.408879880895 | -1.408879880907 | 0 | 0 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | -1.408879880907 | ATOM/regtest-2/He_5.inp |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | -19601.624766751498 | -19601.624766751444 | 6.86704e-15 | 0 | -19601.624766751458 | -19601.624766751458 | -19601.624766751458 | -19601.624766751469 | -19601.624766751469 | -19601.624766751491 | -19601.624766751454 | -19601.624766751444 | -19601.624766751578 | -19601.624766751454 | -19601.624766751567 | -19601.624766751567 | -19601.624766751567 | -19601.624766751567 | -19601.624766751444 | -19601.624766751444 | -19601.624766751323 | -19601.624766751411 | -19601.624766751349 | -19601.624766751323 | -19601.624766751411 | -19601.624766751349 | -19601.624766751323 | -19601.624766751396 | -19601.624766751411 | -19601.624766751309 | -19601.624766751534 | -19601.624766751440 | -19601.624766751356 | -19601.624766751440 | ATOM/regtest-2/Hg.inp |
| ATOM/regtest-2/Ru.inp | 46 | 1.0e-12 | -15.9518066199 | -15.951806619899999 | 0 | 0 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | -15.9518066199 | ATOM/regtest-2/Ru.inp |
| ATOM/regtest-2/Ru_basis.inp | 35 | 1.0e-12 | -15.951806619855 | -15.951806619855001 | 0 | 0 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | -15.951806619855 | ATOM/regtest-2/Ru_basis.inp |
| ATOM/regtest-2/Ru_conf.inp | 46 | 1.0e-12 | -15.9897774741 | -15.9897774741 | 0 | 0 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | -15.9897774741 | ATOM/regtest-2/Ru_conf.inp |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | -25598.253318868672 | -25598.253318868759 | 4.40567e-15 | 0 | -25598.253318868730 | -25598.253318868730 | -25598.253318868730 | -25598.253318868701 | -25598.253318868767 | -25598.253318868679 | -25598.253318868708 | -25598.253318868759 | -25598.253318868785 | -25598.253318868785 | -25598.253318868738 | -25598.253318868738 | -25598.253318868738 | -25598.253318868738 | -25598.253318868872 | -25598.253318868658 | -25598.253318868810 | -25598.253318868741 | -25598.253318868847 | -25598.253318868810 | -25598.253318868741 | -25598.253318868847 | -25598.253318868810 | -25598.253318868847 | -25598.253318868741 | -25598.253318868799 | -25598.253318868807 | -25598.253318868694 | -25598.253318868854 | -25598.253318868767 | ATOM/regtest-2/U.inp |
| ATOM/regtest-2/atom_1.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_1.inp |
| ATOM/regtest-2/atom_2.inp | 35 | 1.0e-12 | -0.356859139125 | -0.356859139125 | 0 | 0 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | -0.356859139125 | ATOM/regtest-2/atom_2.inp |
| ATOM/regtest-2/atom_3.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_3.inp |
| ATOM/regtest-2/atom_4.inp | 35 | 1.0e-12 | -0.146531730136 | -0.14653173013599999 | 0 | 0 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | -0.146531730136 | ATOM/regtest-2/atom_4.inp |
| ATOM/regtest-2/atom_5.inp | 35 | 1.0e-12 | -0.462506882641 | -0.46250688264099998 | 0 | 0 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | -0.462506882641 | ATOM/regtest-2/atom_5.inp |
| ATOM/regtest-2/atom_c1.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c1.inp |
| ATOM/regtest-2/atom_c2.inp | 35 | 1.0e-12 | -0.348633649362 | -0.34863364936199998 | 0 | 0 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | -0.348633649362 | ATOM/regtest-2/atom_c2.inp |
| ATOM/regtest-2/atom_c3.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c3.inp |
| ATOM/regtest-2/atom_c4.inp | 35 | 1.0e-12 | -0.038182392054 | -0.038182392054000001 | 0 | 0 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | -0.038182392054 | ATOM/regtest-2/atom_c4.inp |
| ATOM/regtest-2/atom_c5.inp | 35 | 1.0e-12 | -0.460470116001 | -0.46047011600100002 | 0 | 0 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | -0.460470116001 | ATOM/regtest-2/atom_c5.inp |
| ATOM/regtest-2/slater_0.inp | 35 | 1.0e-12 | -2.847630187388 | -2.8476301873879999 | 0 | 0 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | -2.847630187388 | ATOM/regtest-2/slater_0.inp |
| ATOM/regtest-2/slater_1.inp | 35 | 1.0e-12 | -526.292493965897 | -526.29249396589796 | 1.72812e-15 | 0 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -526.292493965897 | -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 | -526.292493965898 | -526.292493965897 | -526.292493965898 | -526.292493965897 | -526.292493965897 | -526.292493965898 | -526.292493965898 | -526.292493965898 | ATOM/regtest-2/slater_1.inp |
| ATOM/regtest-2/slater_10.inp | 35 | 1.0e-12 | -2.841058209720 | -2.8410582097199999 | 0 | 0 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | -2.841058209720 | ATOM/regtest-2/slater_10.inp |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | -24.243036046113001 | -24.243036046114 | 2.0619e-13 | 0 | -24.243036046115 | -24.243036046115 | -24.243036046115 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -24.243036046117 | -24.243036046117 | -24.243036046109 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046116 | -24.243036046112 | -24.243036046115 | -24.243036046116 | -24.243036046112 | -24.243036046115 | -24.243036046116 | -24.243036046116 | -24.243036046112 | -24.243036046116 | -24.243036046115 | -24.243036046113 | -24.243036046115 | -24.243036046112 | ATOM/regtest-2/slater_2.inp |
| ATOM/regtest-2/slater_3.inp | 35 | 1.0e-12 | -2.838751324071 | -2.8387513240710001 | 0 | 0 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | -2.838751324071 | ATOM/regtest-2/slater_3.inp |
| ATOM/regtest-2/slater_4.inp | 35 | 1.0e-12 | 8.063992740899 | 8.0639927408989998 | 0 | 0 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 8.063992740899 | 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 | 109583.1142107928 | 109583.1142107928 | ATOM/regtest-2/slater_5.inp |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 3762956.0625764877 | 3762956.0622501904 | 4.11003e-10 | 0 | 3762956.0619289419 | 3762956.0619289419 | 3762956.0619289419 | 3762956.0614039470 | 3762956.0623250259 | 3762956.0623250259 | 3762956.0632634745 | 3762956.0611957991 | 3762956.0625661323 | 3762956.0627929182 | 3762956.0619330816 | 3762956.0619330816 | 3762956.0625817929 | 3762956.0625817929 | 3762956.0626302008 | 3762956.0626302008 | 3762956.0627642027 | 3762956.0622501904 | 3762956.0622080397 | 3762956.0627642027 | 3762956.0622501904 | 3762956.0622080397 | 3762956.0627642027 | 3762956.0613602102 | 3762956.0622501904 | 3762956.0627103387 | 3762956.0625092080 | 3762956.0607036036 | 3762956.0621054149 | 3762956.0620747735 | ATOM/regtest-2/slater_6.inp |
| ATOM/regtest-2/slater_7.inp | 46 | 1.0e-12 | -2.8616551247 | -2.8616551246999999 | 0 | 0 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | -2.8616551247 | ATOM/regtest-2/slater_7.inp |
| ATOM/regtest-2/slater_8.inp | 46 | 1.0e-12 | -0.1875976021 | -0.18759760210000001 | 0 | 0 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | ATOM/regtest-2/slater_8.inp |
| ATOM/regtest-2/slater_9.inp | 46 | 1.0e-12 | -525.7615443522 | -525.76154435219996 | 0 | 0 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | -525.7615443522 | ATOM/regtest-2/slater_9.inp |
| ATOM/regtest-libxc/C_tpss_libxc.inp | 35 | 1.0e-12 | -37.642908568791 | -37.642908568791 | 0 | 0 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | -37.642908568791 | ATOM/regtest-libxc/C_tpss_libxc.inp | ||
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 0.0493498879 | 0.049349889799999998 | 8.10539e-08 | 0 | 0.0493498898 | 0.0493498898 | 0.0493498898 | 0.0493498867 | 0.0493498867 | 0.0493498867 | 0.0493498867 | 0.0493498876 | 0.0493498875 | 0.0493498924 | 0.0493498911 | 0.0493498911 | 0.0493498911 | 0.0493498911 | 0.0493498919 | 0.0493498919 | 0.0493498908 | 0.0493498913 | 0.0493498894 | 0.0493498908 | 0.0493498913 | 0.0493498894 | 0.0493498908 | 0.0493498895 | 0.0493498913 | 0.0493498858 | 0.0493498868 | 0.0493498902 | 0.0493498877 | 0.0493498898 | 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 | -37.747721651891 | -37.747721651891 | -37.747721651891 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | ATOM/regtest-pseudo/C_basis1.inp |
| ATOM/regtest-pseudo/C_basis2.inp | 35 | 1.0e-12 | -37.728835366125 | -37.728835366124997 | 0 | 0 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | -37.728835366125 | ATOM/regtest-pseudo/C_basis2.inp |
| ATOM/regtest-pseudo/C_basis3.inp | 35 | 1.0e-12 | -13.923782735900 | -13.9237827359 | 0 | 0 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | -13.923782735900 | ATOM/regtest-pseudo/C_basis3.inp |
| ATOM/regtest-pseudo/C_grb.inp | 35 | 1.0e-12 | -5.360945665362 | -5.3609456653620002 | 0 | 0 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | -5.360945665362 | ATOM/regtest-pseudo/C_grb.inp |
| ATOM/regtest-pseudo/C_nlcc_1.inp | 35 | 1.0e-12 | -6.841350380260 | -6.8413503802599998 | 0 | 0 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | -6.841350380260 | ATOM/regtest-pseudo/C_nlcc_1.inp |
| ATOM/regtest-pseudo/C_nlcc_2.inp | 35 | 1.0e-12 | -6.886838336582 | -6.8868383365819996 | 0 | 0 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | -6.886838336582 | ATOM/regtest-pseudo/C_nlcc_2.inp |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 21.5230740778 | 21.5234441399 | 0.000145175 | 0 | 21.5252080599 | 21.5252080599 | 21.5252080599 | 21.5214302007 | 21.5214302007 | 21.5214302007 | 21.5214302007 | 21.5234441399 | 21.5232188461 | 21.5234923596 | 21.5227341639 | 21.5227341639 | 21.5227341639 | 21.5227341639 | 21.5205437220 | 21.5205437220 | 21.5265688043 | 21.5236985683 | 21.5214155872 | 21.5265688043 | 21.5236985683 | 21.5214155872 | 21.5265688043 | 21.5214957063 | 21.5236985683 | 21.5263719965 | 21.5250633461 | 21.5215296615 | 21.5241570546 | 21.5247708850 | ATOM/regtest-pseudo/C_nlcc_3.inp |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 4.0e-05 | 1226.0146900935 | 1225.9996193329 | 2.03828e-05 | 0 | 1225.9945988180 | 1225.9945988180 | 1225.9945988180 | 1225.9869680152 | 1225.9869680152 | 1225.9869680152 | 1225.9869680152 | 1225.9966821972 | 1226.0121872127 | 1226.0181404187 | 1226.0233194334 | 1226.0233194334 | 1226.0233194334 | 1226.0233194334 | 1225.9971950878 | 1225.9971950878 | 1225.9996193329 | 1226.0020677428 | 1226.0011783018 | 1225.9996193329 | 1226.0020677428 | 1226.0011783018 | 1225.9996193329 | 1225.9898541019 | 1226.0020677428 | 1226.0158604883 | 1226.0072514351 | 1226.0151712829 | 1226.0246085854 | 1225.9989605258 | ATOM/regtest-pseudo/C_nlcc_4.inp |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 2.0e-07 | 2.5421529413 | 2.5421529373 | 1.8386e-07 | 0 | 2.5421529445 | 2.5421529445 | 2.5421529445 | 2.5421528701 | 2.5421530925 | 2.5421528701 | 2.5421530925 | 2.5421529993 | 2.5421530377 | 2.5421529931 | 2.5421529373 | 2.5421529373 | 2.5421530823 | 2.5421530823 | 2.5421524741 | 2.5421524741 | 2.5421524699 | 2.5421525564 | 2.5421530438 | 2.5421524699 | 2.5421525564 | 2.5421530438 | 2.5421524699 | 2.5421527208 | 2.5421525564 | 2.5421529795 | 2.5421526441 | 2.5421528693 | 2.5421531505 | 2.5421528625 | ATOM/regtest-pseudo/H-B3LYP-q1.inp |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 0.0006817002 | 0.00068170039999999996 | 1.46692e-07 | 0 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817003 | 0.0006817003 | 0.0006817003 | 0.0006817003 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817003 | 0.0006817004 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817003 | ATOM/regtest-pseudo/O-B97-q6.inp |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 2055.4453718494 | 2055.4452496416002 | 8.78812e-08 | 0 | 2055.4452923671 | 2055.4452923671 | 2055.4452923671 | 2055.4452765376 | 2055.4452753433 | 2055.4452753433 | 2055.4453423251 | 2055.4451117854 | 2055.4451466971 | 2055.4452149584 | 2055.4452543493 | 2055.4452543493 | 2055.4451535449 | 2055.4451535449 | 2055.4451468050 | 2055.4451468050 | 2055.4453114908 | 2055.4452123638 | 2055.4452496416 | 2055.4453114908 | 2055.4452123638 | 2055.4452496416 | 2055.4453114908 | 2055.4452151019 | 2055.4452123638 | 2055.4452419097 | 2055.4451375659 | 2055.4452625240 | 2055.4454302766 | 2055.4451636786 | ATOM/regtest-pseudo/O-PBE0-q6.inp |
| ATOM/regtest-pseudo/O_KG.inp | 61 | 5.0e-04 | 0.9385713054E-01 | 0.093857165320000005 | 5.32724e-10 | 0 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716532E-01 | 0.9385716532E-01 | 0.9385716534E-01 | 0.9385716532E-01 | 0.9385716532E-01 | 0.9385716532E-01 | 0.9385716532E-01 | 0.9385716527E-01 | 0.9385716527E-01 | 0.9385716532E-01 | 0.9385716533E-01 | 0.9385716529E-01 | 0.9385716532E-01 | 0.9385716533E-01 | 0.9385716529E-01 | 0.9385716532E-01 | 0.9385716528E-01 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716532E-01 | 0.9385716532E-01 | ATOM/regtest-pseudo/O_KG.inp |
| ATOM/regtest-pseudo/ecp1.inp | 35 | 1.0e-12 | -5.362932801634 | -5.362932801635 | 0 | 0 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | ATOM/regtest-pseudo/ecp1.inp |
| ATOM/regtest-pseudo/ecp2.inp | 35 | 1.0e-12 | -5.362932801634 | -5.362932801635 | 0 | 0 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | -5.362932801635 | ATOM/regtest-pseudo/ecp2.inp |
| ATOM/regtest-pseudo/ecp3.inp | 35 | 1.0e-12 | -14.882766372379 | -14.882766372377001 | 0 | 0 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | -14.882766372377 | ATOM/regtest-pseudo/ecp3.inp |
| ATOM/regtest-pseudo/upf1.inp | 35 | 1.0e-12 | -5.352864657647 | -5.3528646576470003 | 0 | 0 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | -5.352864657647 | ATOM/regtest-pseudo/upf1.inp |
| ATOM/regtest-pseudo/upf2.inp | 35 | 1.0e-12 | -5.363886120380 | -5.3638861203820003 | 0 | 0 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | -5.363886120382 | 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 | -2.99616182900091 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | 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 | -2.99616182900091 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900091 | DFTB/regtest-nonscc/MoS_atprop.inp |
| DFTB/regtest-nonscc/ch2o-1.inp | 1 | 1.0e-14 | -5.82072731467941 | -5.8207273146794103 | 1.67848e-15 | 0 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467942 | -5.82072731467942 | -5.82072731467941 | -5.82072731467942 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | 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 | -5.82159061359820 | -5.82159061359821 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | DFTB/regtest-nonscc/ch2o-2.inp |
| DFTB/regtest-nonscc/ch2o-3.inp | 1 | 1.0e-14 | -5.81373413468792 | -5.8137341346879197 | 1.83327e-15 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-3.inp |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | -5.81373413468792 | -5.8137341346879197 | 1.83327e-15 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-r.inp |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | -5.81281420275335 | -5.8128142027533496 | 0 | 0 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | DFTB/regtest-nonscc/ch2o_atprop.inp |
| DFTB/regtest-nonscc/co2_1.inp | 1 | 1.0e-14 | -8.55586246566686 | -8.5558624656668592 | 1.03809e-15 | 0 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | 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 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | DFTB/regtest-nonscc/co2_2.inp |
| DFTB/regtest-nonscc/co2_3.inp | 1 | 1.0e-14 | -8.55586246566686 | -8.5558624656668592 | 1.03809e-15 | 0 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | DFTB/regtest-nonscc/co2_3.inp |
| DFTB/regtest-nonscc/h2-1.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | DFTB/regtest-nonscc/h2-1.inp |
| DFTB/regtest-nonscc/h2-2.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | DFTB/regtest-nonscc/h2-2.inp |
| DFTB/regtest-nonscc/h2-3.inp | 1 | 1.0e-14 | -0.70875565358819 | -0.70875565358819004 | 0 | 0 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | -0.70875565358819 | 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 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969309 | -0.71042952969309 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | -0.71042952969308 | DFTB/regtest-nonscc/h2-4.inp |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | -131.08636939008761 | -131.08636939008775 | 1.08408e-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 | -131.08636939008764 | -131.08636939008764 | -131.08636939008784 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008761 | -131.08636939008770 | -131.08636939008767 | -131.08636939008775 | -131.08636939008778 | -131.08636939008764 | -131.08636939008781 | -131.08636939008778 | -131.08636939008778 | DFTB/regtest-nonscc/h2o-32_1.inp |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | -131.07999691054360 | -131.07999691054357 | 6.50482e-16 | 0 | -131.07999691054354 | -131.07999691054357 | -131.07999691054354 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054366 | -131.07999691054360 | -131.07999691054363 | -131.07999691054354 | -131.07999691054351 | -131.07999691054357 | -131.07999691054351 | -131.07999691054354 | -131.07999691054354 | -131.07999691054354 | -131.07999691054360 | -131.07999691054357 | -131.07999691054360 | -131.07999691054357 | -131.07999691054351 | -131.07999691054357 | -131.07999691054357 | -131.07999691054354 | -131.07999691054357 | -131.07999691054354 | -131.07999691054357 | -131.07999691054357 | -131.07999691054357 | -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 | -131.07520911566399 | -131.07520911566399 | -131.07520911566402 | -131.07520911566399 | -131.07520911566405 | -131.07520911566402 | -131.07520911566397 | -131.07520911566399 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566402 | -131.07520911566394 | -131.07520911566397 | -131.07520911566402 | -131.07520911566399 | DFTB/regtest-nonscc/h2o-32_3.inp |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 5.0e-14 | -131.07520911521166 | -131.07520911521172 | 8.67341e-16 | 0 | -131.07520911521172 | -131.07520911521175 | -131.07520911521172 | -131.07520911521169 | -131.07520911521183 | -131.07520911521169 | -131.07520911521178 | -131.07520911521169 | -131.07520911521172 | -131.07520911521172 | -131.07520911521175 | -131.07520911521175 | -131.07520911521175 | -131.07520911521172 | -131.07520911521178 | -131.07520911521178 | -131.07520911521175 | -131.07520911521183 | -131.07520911521178 | -131.07520911521172 | -131.07520911521166 | -131.07520911521166 | -131.07520911521172 | -131.07520911521163 | -131.07520911521183 | -131.07520911521181 | -131.07520911521169 | -131.07520911521163 | -131.07520911521178 | -131.07520911521172 | DFTB/regtest-nonscc/h2o-32_4.inp |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | -131.08636939008761 | -131.08636939008775 | 1.08408e-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 | -131.08636939008764 | -131.08636939008764 | -131.08636939008784 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008761 | -131.08636939008770 | -131.08636939008767 | -131.08636939008775 | -131.08636939008778 | -131.08636939008764 | -131.08636939008781 | -131.08636939008778 | -131.08636939008778 | DFTB/regtest-nonscc/h2o-32_atprop.inp |
| DFTB/regtest-nonscc/n2.inp | 1 | 1.0e-14 | -4.86560729572791 | -4.8656072957279104 | 2.19051e-15 | 0 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572790 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | 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 | -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 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475392 | DFTB/regtest-nonscc/si_kp1.inp |
| DFTB/regtest-scc/H+.inp | 1 | 1.0e-14 | 0.23499952947293 | 0.23499952947293001 | 0 | 0 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | 0.23499952947293 | DFTB/regtest-scc/H+.inp |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | -3.91584441338064 | -3.9158444133806398 | 7.71176e-15 | 0 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338064 | -3.91584441338065 | -3.91584441338064 | -3.91584441338064 | -3.91584441338067 | -3.91584441338067 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338065 | -3.91584441338061 | -3.91584441338061 | -3.91584441338065 | -3.91584441338062 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | DFTB/regtest-scc/c2h2_emd_mix.inp |
| DFTB/regtest-scc/c_kp1.inp | 1 | 1.0e-14 | -13.76936383448730 | -13.769363834487301 | 1.41909e-15 | 0 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448732 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448732 | -13.76936383448731 | -13.76936383448729 | -13.76936383448730 | -13.76936383448731 | -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 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | DFTB/regtest-scc/c_kp2.inp |
| DFTB/regtest-scc/ch2o-1.inp | 1 | 1.0e-14 | -5.76250962732554 | -5.7625096273255396 | 1.84957e-15 | 0 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | 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 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | DFTB/regtest-scc/ch2o-2.inp |
| DFTB/regtest-scc/ch2o-3.inp | 1 | 1.0e-14 | -5.75463060809440 | -5.7546306080944003 | 1.8521e-15 | 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 | -5.75463060809439 | -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 | -5.75087369849486 | -5.75087369849486 | -5.75087369849489 | -5.75087369849490 | -5.75087369849489 | -5.75087369849490 | -5.75087369849490 | -5.75087369849490 | -5.75087369849490 | -5.75087369849491 | -5.75087369849490 | -5.75087369849490 | -5.75087369849489 | -5.75087369849485 | -5.75087369849485 | -5.75087369849489 | DFTB/regtest-scc/ch2o-4.inp |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | -5.75463063389089 | -5.7546306338909901 | 1.91383e-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 | -5.75463063389095 | -5.75463063389095 | -5.75463063389099 | -5.75463063389103 | -5.75463063389097 | -5.75463063389099 | -5.75463063389088 | -5.75463063389104 | -5.75463063389110 | -5.75463063389096 | -5.75463063389103 | -5.75463063389094 | -5.75463063389101 | -5.75463063389102 | -5.75463063389100 | -5.75463063389098 | DFTB/regtest-scc/ch2o-5.inp |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | -5.7581776065727297 | -5.7581776065727102 | 3.54767e-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 | -5.75817760657270 | -5.75817760657272 | -5.75817760657271 | -5.75817760657272 | -5.75817760657272 | -5.75817760657270 | -5.75817760657272 | -5.75817760657269 | -5.75817760657270 | -5.75817760657271 | -5.75817760657270 | -5.75817760657271 | -5.75817760657270 | -5.75817760657271 | -5.75817760657272 | 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 | -5.60300975790434 | -5.60300975790437 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | DFTB/regtest-scc/ch2o-ot2.inp |
| DFTB/regtest-scc/ch2o-ot3.inp | 1 | 1.0e-14 | -5.74238713882779 | -5.7423871388277901 | 3.55742e-15 | 0 | -5.74238713882779 | -5.74238713882780 | -5.74238713882779 | -5.74238713882780 | -5.74238713882778 | -5.74238713882779 | -5.74238713882778 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882777 | -5.74238713882780 | -5.74238713882779 | -5.74238713882778 | -5.74238713882778 | -5.74238713882780 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -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 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252280 | 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 | -5.72519022607776 | -5.72519022607776 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607778 | -5.72519022607777 | -5.72519022607778 | 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 | -5.75087391754636 | -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 | -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 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -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 | -5.04980895105759 | -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 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -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 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -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 | -130.55701145714872 | -130.55701145714869 | -130.55701145714875 | -130.55701145714863 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714860 | -130.55701145714866 | -130.55701145714872 | -130.55701145714863 | -130.55701145714855 | -130.55701145714877 | -130.55701145714877 | -130.55701145714872 | -130.55701145714866 | -130.55701145714863 | -130.55701145714858 | -130.55701145714860 | -130.55701145714863 | -130.55701145714877 | -130.55701145714877 | -130.55701145714860 | -130.55701145714875 | -130.55701145714872 | -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 | -130.54671503307495 | -130.54671503307526 | -130.54671503307497 | -130.54671503307500 | -130.54671503307495 | -130.54671503307517 | -130.54671503307526 | -130.54671503307483 | -130.54671503307526 | -130.54671503307497 | -130.54671503307529 | -130.54671503307532 | -130.54671503307497 | -130.54671503307483 | -130.54671503307492 | -130.54671503307523 | -130.54671503307520 | -130.54671503307517 | -130.54671503307526 | -130.54671503307515 | -130.54671503307483 | -130.54671503307495 | -130.54671503307534 | -130.54671503307497 | -130.54671503307497 | -130.54671503307495 | DFTB/regtest-scc/h2o-2.inp |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | -130.53135429262704 | -130.53135429262693 | 1.74191e-15 | 0 | -130.53135429262690 | -130.53135429262699 | -130.53135429262684 | -130.53135429262707 | -130.53135429262687 | -130.53135429262704 | -130.53135429262684 | -130.53135429262687 | -130.53135429262682 | -130.53135429262707 | -130.53135429262704 | -130.53135429262690 | -130.53135429262704 | -130.53135429262693 | -130.53135429262701 | -130.53135429262716 | -130.53135429262682 | -130.53135429262684 | -130.53135429262693 | -130.53135429262696 | -130.53135429262687 | -130.53135429262704 | -130.53135429262710 | -130.53135429262710 | -130.53135429262684 | -130.53135429262687 | -130.53135429262693 | -130.53135429262687 | -130.53135429262690 | -130.53135429262687 | 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 | -130.55701231386138 | -130.55701231386124 | -130.55701231386135 | -130.55701231386141 | -130.55701231386143 | -130.55701231386115 | -130.55701231386124 | -130.55701231386132 | -130.55701231386124 | -130.55701231386141 | -130.55701231386124 | -130.55701231386126 | -130.55701231386143 | -130.55701231386138 | -130.55701231386138 | -130.55701231386121 | -130.55701231386124 | -130.55701231386126 | -130.55701231386121 | -130.55701231386124 | -130.55701231386138 | -130.55701231386141 | -130.55701231386124 | -130.55701231386138 | -130.55701231386138 | -130.55701231386132 | 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 | -130.55701145714877 | -130.55701145714863 | -130.55701145714869 | -130.55701145714855 | -130.55701145714863 | -130.55701145714863 | -130.55701145714866 | -130.55701145714872 | -130.55701145714863 | -130.55701145714855 | -130.55701145714877 | -130.55701145714877 | -130.55701145714872 | -130.55701145714866 | -130.55701145714863 | -130.55701145714858 | -130.55701145714860 | -130.55701145714863 | -130.55701145714877 | -130.55701145714877 | -130.55701145714860 | -130.55701145714875 | -130.55701145714872 | -130.55701145714872 | DFTB/regtest-scc/h2o-5.inp |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | -131.25337238175840 | -131.25337238175848 | 6.49622e-15 | 0 | -131.25337238175811 | -131.25337238175837 | -131.25337238175857 | -131.25337238175837 | -131.25337238175857 | -131.25337238175885 | -131.25337238175808 | -131.25337238175825 | -131.25337238175848 | -131.25337238175791 | -131.25337238175868 | -131.25337238175854 | -131.25337238175854 | -131.25337238175848 | -131.25337238175763 | -131.25337238175828 | -131.25337238175851 | -131.25337238175868 | -131.25337238175860 | -131.25337238175837 | -131.25337238175814 | -131.25337238175857 | -131.25337238175820 | -131.25337238175854 | -131.25337238175868 | -131.25337238175845 | -131.25337238175840 | -131.25337238175842 | -131.25337238175848 | -131.25337238175840 | DFTB/regtest-scc/h2o-6.inp |
| DFTB/regtest-scc/h2o-7.inp | 1 | 1.0e-08 | -131.26536731088510 | -131.26536731088518 | 1.29913e-15 | 0 | -131.26536731088532 | -131.26536731088513 | -131.26536731088527 | -131.26536731088510 | -131.26536731088530 | -131.26536731088504 | -131.26536731088527 | -131.26536731088524 | -131.26536731088518 | -131.26536731088504 | -131.26536731088504 | -131.26536731088521 | -131.26536731088501 | -131.26536731088524 | -131.26536731088507 | -131.26536731088510 | -131.26536731088527 | -131.26536731088521 | -131.26536731088527 | -131.26536731088513 | -131.26536731088510 | -131.26536731088507 | -131.26536731088507 | -131.26536731088510 | -131.26536731088521 | -131.26536731088524 | -131.26536731088507 | -131.26536731088518 | -131.26536731088524 | -131.26536731088524 | DFTB/regtest-scc/h2o-7.inp |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | -130.77763673429416 | -130.77763673429405 | 1.30397e-15 | 0 | -130.77763673429402 | -130.77763673429419 | -130.77763673429405 | -130.77763673429419 | -130.77763673429399 | -130.77763673429416 | -130.77763673429411 | -130.77763673429408 | -130.77763673429411 | -130.77763673429402 | -130.77763673429411 | -130.77763673429411 | -130.77763673429405 | -130.77763673429399 | -130.77763673429422 | -130.77763673429416 | -130.77763673429399 | -130.77763673429402 | -130.77763673429402 | -130.77763673429413 | -130.77763673429396 | -130.77763673429413 | -130.77763673429416 | -130.77763673429405 | -130.77763673429402 | -130.77763673429402 | -130.77763673429405 | -130.77763673429411 | -130.77763673429402 | -130.77763673429396 | DFTB/regtest-scc/h2o-atprop1.inp |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 8.0e-09 | -131.68099680786898 | -131.68099680786895 | 1.94254e-15 | 0 | -131.68099680786872 | -131.68099680786904 | -131.68099680786875 | -131.68099680786895 | -131.68099680786878 | -131.68099680786898 | -131.68099680786875 | -131.68099680786895 | -131.68099680786887 | -131.68099680786895 | -131.68099680786898 | -131.68099680786889 | -131.68099680786906 | -131.68099680786872 | -131.68099680786912 | -131.68099680786904 | -131.68099680786875 | -131.68099680786878 | -131.68099680786872 | -131.68099680786909 | -131.68099680786895 | -131.68099680786901 | -131.68099680786912 | -131.68099680786901 | -131.68099680786878 | -131.68099680786872 | -131.68099680786912 | -131.68099680786878 | -131.68099680786878 | -131.68099680786869 | DFTB/regtest-scc/h2o-atprop2.inp |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 8.0e-09 | -131.33465952358338 | -131.33465952358353 | 1.94766e-15 | 0 | -131.33465952358370 | -131.33465952358355 | -131.33465952358367 | -131.33465952358338 | -131.33465952358372 | -131.33465952358350 | -131.33465952358370 | -131.33465952358353 | -131.33465952358350 | -131.33465952358338 | -131.33465952358338 | -131.33465952358353 | -131.33465952358333 | -131.33465952358361 | -131.33465952358341 | -131.33465952358344 | -131.33465952358378 | -131.33465952358361 | -131.33465952358367 | -131.33465952358341 | -131.33465952358344 | -131.33465952358341 | -131.33465952358341 | -131.33465952358338 | -131.33465952358361 | -131.33465952358375 | -131.33465952358341 | -131.33465952358358 | -131.33465952358367 | -131.33465952358370 | DFTB/regtest-scc/h2o-atprop3.inp |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | -130.41378146312945 | -130.41378146312965 | 1.52554e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312968 | -130.41378146312948 | -130.41378146312971 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312945 | -130.41378146312945 | -130.41378146312974 | -130.41378146312971 | -130.41378146312965 | -130.41378146312945 | -130.41378146312948 | -130.41378146312945 | -130.41378146312948 | -130.41378146312951 | -130.41378146312971 | -130.41378146312971 | -130.41378146312945 | -130.41378146312971 | -130.41378146312965 | -130.41378146312971 | DFTB/regtest-scc/h2o.inp |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 3.0e-09 | -130.55609251468937 | -130.5560925146894 | 1.52388e-15 | 0 | -130.55609251468948 | -130.55609251468925 | -130.55609251468954 | -130.55609251468923 | -130.55609251468960 | -130.55609251468937 | -130.55609251468951 | -130.55609251468937 | -130.55609251468940 | -130.55609251468920 | -130.55609251468934 | -130.55609251468940 | -130.55609251468937 | -130.55609251468942 | -130.55609251468934 | -130.55609251468928 | -130.55609251468954 | -130.55609251468951 | -130.55609251468951 | -130.55609251468937 | -130.55609251468937 | -130.55609251468928 | -130.55609251468931 | -130.55609251468937 | -130.55609251468951 | -130.55609251468945 | -130.55609251468931 | -130.55609251468945 | -130.55609251468954 | -130.55609251468954 | DFTB/regtest-scc/h2o_atprop.inp |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | -130.41378146312945 | -130.41378146312965 | 1.52554e-15 | 0 | -130.41378146312968 | -130.41378146312945 | -130.41378146312968 | -130.41378146312948 | -130.41378146312968 | -130.41378146312948 | -130.41378146312971 | -130.41378146312982 | -130.41378146312977 | -130.41378146312945 | -130.41378146312945 | -130.41378146312979 | -130.41378146312945 | -130.41378146312968 | -130.41378146312945 | -130.41378146312945 | -130.41378146312974 | -130.41378146312971 | -130.41378146312965 | -130.41378146312945 | -130.41378146312948 | -130.41378146312945 | -130.41378146312948 | -130.41378146312951 | -130.41378146312971 | -130.41378146312971 | -130.41378146312945 | -130.41378146312971 | -130.41378146312965 | -130.41378146312971 | DFTB/regtest-scc/h2o_disp1.inp |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | -130.75835628011220 | -130.75835628011237 | 1.30416e-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 | -130.75835628011220 | -130.75835628011220 | -130.75835628011248 | -130.75835628011242 | -130.75835628011237 | -130.75835628011220 | -130.75835628011222 | -130.75835628011220 | -130.75835628011222 | -130.75835628011225 | -130.75835628011242 | -130.75835628011245 | -130.75835628011220 | -130.75835628011245 | -130.75835628011239 | -130.75835628011245 | DFTB/regtest-scc/h2o_disp2.inp |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | -130.76542980403056 | -130.76542980403013 | 4.12963e-15 | 0 | -130.76542980403011 | -130.76542980403048 | -130.76542980403011 | -130.76542980403056 | -130.76542980403002 | -130.76542980403048 | -130.76542980403005 | -130.76542980403013 | -130.76542980403011 | -130.76542980403056 | -130.76542980403050 | -130.76542980403011 | -130.76542980403059 | -130.76542980403002 | -130.76542980403045 | -130.76542980403059 | -130.76542980403011 | -130.76542980403002 | -130.76542980402996 | -130.76542980403056 | -130.76542980403045 | -130.76542980403048 | -130.76542980403067 | -130.76542980403045 | -130.76542980403002 | -130.76542980402999 | -130.76542980403056 | -130.76542980403016 | -130.76542980402999 | -130.76542980403002 | 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 | -4.06522754234819 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | DFTB/regtest-scc/h2o_emd.inp |
| DFTB/regtest-scc/h2o_hb_corr.inp | 1 | 1.0e-14 | -12.22019537967386 | -12.22019537967387 | 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 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | DFTB/regtest-scc/h2o_hb_corr.inp |
| DFTB/regtest-scc/h2o_hb_corr_1.inp | 1 | 1.0e-14 | -12.22019537967386 | -12.22019537967387 | 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 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | DFTB/regtest-scc/h2o_hb_corr_1.inp |
| DFTB/regtest-scc/h2o_hb_corr_2.inp | 1 | 1.0e-14 | -12.22963138552781 | -12.229631385527799 | 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 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552780 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | DFTB/regtest-scc/h2o_hb_corr_2.inp |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | -130.43511524831297 | -130.43511524831308 | 1.3074e-15 | 0 | -130.43511524831311 | -130.43511524831294 | -130.43511524831314 | -130.43511524831305 | -130.43511524831314 | -130.43511524831302 | -130.43511524831320 | -130.43511524831314 | -130.43511524831311 | -130.43511524831291 | -130.43511524831294 | -130.43511524831308 | -130.43511524831300 | -130.43511524831311 | -130.43511524831297 | -130.43511524831294 | -130.43511524831320 | -130.43511524831308 | -130.43511524831308 | -130.43511524831297 | -130.43511524831302 | -130.43511524831302 | -130.43511524831300 | -130.43511524831297 | -130.43511524831308 | -130.43511524831311 | -130.43511524831302 | -130.43511524831311 | -130.43511524831311 | -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 | -4.06552855730937 | -4.06552855730938 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730938 | DFTB/regtest-scc/h2o_rtp.inp |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | -5.75878702495205 | -5.7587870249520998 | 1.03334e-14 | 0 | -5.75878702495205 | -5.75878702495205 | -5.75878702495205 | -5.75878702495210 | -5.75878702495206 | -5.75878702495210 | -5.75878702495206 | -5.75878702495210 | -5.75878702495209 | -5.75878702495204 | -5.75878702495204 | -5.75878702495204 | -5.75878702495204 | -5.75878702495206 | -5.75878702495207 | -5.75878702495207 | -5.75878702495211 | -5.75878702495211 | -5.75878702495211 | -5.75878702495210 | -5.75878702495212 | -5.75878702495214 | -5.75878702495211 | -5.75878702495211 | -5.75878702495211 | -5.75878702495211 | -5.75878702495212 | -5.75878702495208 | -5.75878702495208 | -5.75878702495210 | DFTB/regtest-scc/test-lsd.inp |
| FE/regtest-1/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng.inp |
| FE/regtest-1/Solv_alch_chng_dist.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng_dist.inp |
| FE/regtest-1/Solv_alch_chng_simpl.inp | 2 | 1.0e-14 | -0.736767743388E+01 | -7.36767743388 | 0 | 0 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | -0.736767743388E+01 | FE/regtest-1/Solv_alch_chng_simpl.inp |
| FE/regtest-2/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.732003926645E+01 | -7.3200392664500002 | 0 | 0 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | -0.732003926645E+01 | FE/regtest-2/Solv_alch_chng.inp |
| FE/regtest-3/Solv_alch_chng.inp | 2 | 1.0e-14 | -0.729721409708E+01 | -7.2972140970800004 | 0 | 0 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | -0.729721409708E+01 | FE/regtest-3/Solv_alch_chng.inp |
| FE/regtest-3/Solv_alch_chng_res.inp | 2 | 1.0e-14 | -0.714137181196E+01 | -7.14137181196 | 0 | 0 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | -0.714137181196E+01 | FE/regtest-3/Solv_alch_chng_res.inp |
| Fist/regtest-1-1/Si_1000.inp | 2 | 1.0e-14 | -0.170183162315E+03 | -170.183162315 | 0 | 0 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | -0.170183162315E+03 | Fist/regtest-1-1/Si_1000.inp |
| Fist/regtest-1-1/argon.inp | 2 | 1.0e-14 | -0.211229963864E+00 | -0.211229963864 | 0 | 0 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | Fist/regtest-1-1/argon.inp |
| Fist/regtest-1-1/argon_muc-r.inp | 2 | 1.0e-14 | -0.419092358902E+00 | -0.41909235890199997 | 0 | 0 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | -0.419092358902E+00 | Fist/regtest-1-1/argon_muc-r.inp |
| Fist/regtest-1-1/argon_muc.inp | 2 | 1.0e-14 | -0.417066334171E+00 | -0.41706633417099997 | 0 | 0 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | -0.417066334171E+00 | Fist/regtest-1-1/argon_muc.inp |
| Fist/regtest-1-1/argon_npt.inp | 2 | 1.0e-14 | -0.205974024480E+00 | -0.20597402447999999 | 0 | 0 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | -0.205974024480E+00 | Fist/regtest-1-1/argon_npt.inp |
| Fist/regtest-1-1/argon_wildcard.inp | 2 | 1.0e-14 | -0.209634929499E+00 | -0.20963492949900001 | 0 | 0 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | -0.209634929499E+00 | Fist/regtest-1-1/argon_wildcard.inp |
| Fist/regtest-1-1/gmax.inp | 2 | 1.0e-14 | -0.108299222629E+01 | -1.08299222629 | 0 | 0 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | -0.108299222629E+01 | Fist/regtest-1-1/gmax.inp |
| Fist/regtest-1-1/pot_bend.inp | 2 | 1.0e-14 | 0.639901811696E-02 | 0.0063990181169600001 | 0 | 0 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | 0.639901811696E-02 | Fist/regtest-1-1/pot_bend.inp |
| Fist/regtest-1-1/pot_bond.inp | 2 | 1.0e-14 | 0.183201063777E-01 | 0.018320106377699999 | 0 | 0 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | 0.183201063777E-01 | Fist/regtest-1-1/pot_bond.inp |
| Fist/regtest-1-1/pot_input.inp | 2 | 1.0e-14 | 0.427871243040E-01 | 0.042787124304000002 | 0 | 0 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | 0.427871243040E-01 | Fist/regtest-1-1/pot_input.inp |
| Fist/regtest-1-1/pot_onfo.inp | 2 | 1.0e-14 | -1.35101556757e-05 | -1.35101556757e-05 | 0 | 0 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | Fist/regtest-1-1/pot_onfo.inp |
| Fist/regtest-1-1/pot_onfo_elec.inp | 2 | 1.0e-14 | -1.35101556757e-05 | -1.35101556757e-05 | 0 | 0 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | -0.135101556757E-04 | Fist/regtest-1-1/pot_onfo_elec.inp |
| Fist/regtest-1-1/pot_tor.inp | 2 | 1.0e-14 | 0.118778830725E-01 | 0.0118778830725 | 0 | 0 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | 0.118778830725E-01 | Fist/regtest-1-1/pot_tor.inp |
| Fist/regtest-1-1/pot_ub.inp | 2 | 1.0e-14 | 0.0029592597340700002 | 0.0029592597340700002 | 0 | 0 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | 0.295925973407E-02 | Fist/regtest-1-1/pot_ub.inp |
| Fist/regtest-1-1/water_1.inp | 2 | 1.0e-14 | 0.374760458659E-02 | 0.00374760458659 | 0 | 0 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | Fist/regtest-1-1/water_1.inp |
| Fist/regtest-1-1/water_1_res_1.inp | 2 | 1.0e-14 | 0.280676726224E-02 | 0.0028067672622400001 | 0 | 0 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | 0.280676726224E-02 | Fist/regtest-1-1/water_1_res_1.inp |
| Fist/regtest-1-1/water_1_res_2.inp | 2 | 1.0e-14 | 0.906352439916E-02 | 0.0090635243991600001 | 0 | 0 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | 0.906352439916E-02 | Fist/regtest-1-1/water_1_res_2.inp |
| Fist/regtest-1-1/water_1_res_3.inp | 2 | 1.0e-14 | 0.801094550498E-02 | 0.0080109455049800007 | 0 | 0 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | 0.801094550498E-02 | Fist/regtest-1-1/water_1_res_3.inp |
| Fist/regtest-1-1/water_2.inp | 2 | 1.0e-14 | 0.268336530288E-02 | 0.0026833653028800002 | 0 | 0 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | 0.268336530288E-02 | Fist/regtest-1-1/water_2.inp |
| Fist/regtest-1-1/water_2_rescaleF.inp | 2 | 1.0e-14 | 0.938701018854E+00 | 0.93870101885400004 | 0 | 0 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 0.938701018854E+00 | 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 | 0.400621469676E+03 | 0.400621469676E+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 | 0.400621469675E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469682E+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 | 0.393987889374E+03 | 0.393987889374E+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 | 0.393987889373E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889380E+03 | Fist/regtest-1-2/argon_msst_damped.inp |
| Fist/regtest-1-2/butane.inp | 2 | 1.0e-14 | 0.046591311736799999 | 0.046591311736799999 | 0 | 0 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | 0.465913117368E-01 | Fist/regtest-1-2/butane.inp |
| Fist/regtest-1-2/deca_ala.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala.inp |
| Fist/regtest-1-2/deca_ala2.inp | 2 | 1.0e-14 | -1.03614456435 | -1.03614456435 | 0 | 0 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | -0.103614456435E+01 | Fist/regtest-1-2/deca_ala2.inp |
| Fist/regtest-1-2/deca_ala2_xyz.inp | 2 | 1.0e-14 | -1.0113891018700001 | -1.0113891018700001 | 0 | 0 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | -0.101138910187E+01 | Fist/regtest-1-2/deca_ala2_xyz.inp |
| Fist/regtest-1-2/deca_ala2_xyz_pdb.inp | 2 | 1.0e-14 | -1.0263837188 | -1.0263837188 | 0 | 0 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | -0.102638371880E+01 | Fist/regtest-1-2/deca_ala2_xyz_pdb.inp |
| Fist/regtest-1-2/deca_ala3.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala3.inp |
| Fist/regtest-1-2/deca_ala4.inp | 2 | 2.0e-12 | -1.04188113936 | -1.04188113936 | 0 | 0 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | -0.104188113936E+01 | Fist/regtest-1-2/deca_ala4.inp |
| Fist/regtest-1-2/deca_ala5.inp | 2 | 1.0e-14 | -0.96264611636700004 | -0.96264611636700004 | 0 | 0 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | -0.962646116367E+00 | Fist/regtest-1-2/deca_ala5.inp |
| Fist/regtest-1-2/deca_ala_intern.inp | 2 | 1.0e-14 | 0.15279914286599999 | 0.15279914286599999 | 0 | 0 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | 0.152799142866E+00 | Fist/regtest-1-2/deca_ala_intern.inp |
| Fist/regtest-1-2/deca_ala_reftraj.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-2/deca_ala_reftraj.inp |
| Fist/regtest-1-2/deca_ala_reftraj2.inp | 2 | 2.0e-12 | -1.04188113933 | -1.04188113933 | 0 | 0 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | -0.104188113933E+01 | Fist/regtest-1-2/deca_ala_reftraj2.inp |
| Fist/regtest-1-2/deca_ala_reftraj3.inp | 2 | 1.0e-14 | -1.0415155385499999 | -1.0415155385499999 | 0 | 0 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | -0.104151553855E+01 | Fist/regtest-1-2/deca_ala_reftraj3.inp |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 0.0030019318123999999 | 0.0030019318138500002 | 5.36321e-10 | 0 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181395E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181385E-02 | 0.300193181385E-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 | 0.300193181395E-02 | 0.300193181385E-02 | 0.300193181385E-02 | 0.300193181224E-02 | 0.300193181224E-02 | 0.300193181240E-02 | Fist/regtest-1-2/ethene.inp |
| Fist/regtest-1-2/h2.inp | 7 | 1.0e-14 | 0.0031286159 | 0.0031286158999999998 | 0 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2.inp |
| Fist/regtest-1-2/h2_parse.inp | 7 | 1.0e-14 | 0.0031286159 | 0.0031286158999999998 | 0 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2_parse.inp |
| Fist/regtest-1-2/h2po4.inp | 2 | 1.0e-14 | -0.793833783008E+01 | -7.93833783008 | 0 | 0 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | -0.793833783008E+01 | Fist/regtest-1-2/h2po4.inp |
| Fist/regtest-1-2/multi_frag.inp | 2 | 1.0e-14 | -0.417322869047E+01 | -4.1732286904700002 | 0 | 0 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | Fist/regtest-1-2/multi_frag.inp |
| Fist/regtest-1-2/multi_frag_check.inp | 2 | 1.0e-14 | -0.417322869047E+01 | -4.1732286904700002 | 0 | 0 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | -0.417322869047E+01 | Fist/regtest-1-2/multi_frag_check.inp |
| Fist/regtest-1-2/multi_psf.inp | 2 | 1.0e-14 | -0.379512460146E+01 | -3.79512460146 | 0 | 0 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | -0.379512460146E+01 | Fist/regtest-1-2/multi_psf.inp |
| Fist/regtest-1-2/water32_hbonds_2.inp | 2 | 1.0e-14 | -0.110790662421E+01 | -1.10790662421 | 0 | 0 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | -0.110790662421E+01 | Fist/regtest-1-2/water32_hbonds_2.inp |
| Fist/regtest-1-2/water_3.inp | 2 | 1.0e-14 | 0.247694666375E-02 | 0.0024769466637500001 | 0 | 0 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | 0.247694666375E-02 | Fist/regtest-1-2/water_3.inp |
| Fist/regtest-1-2/water_3_dist.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-1-2/water_3_dist.inp |
| Fist/regtest-1-2/water_3_g3x3.inp | 2 | 1.0e-14 | -0.146091283588E-03 | -0.000146091283588 | 0 | 0 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | -0.146091283588E-03 | 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 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144596E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | Fist/regtest-1-2/water_hbonds_dist.inp |
| Fist/regtest-1-2/water_intern.inp | 2 | 1.0e-14 | 0.326709021725E-02 | 0.0032670902172499999 | 0 | 0 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | 0.326709021725E-02 | Fist/regtest-1-2/water_intern.inp |
| Fist/regtest-1-3/1atom_multipole.inp | 11 | 1.0e-14 | 0.000000342644949 | 3.4264494900000001e-07 | 0 | 0 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 0.000000342644949 | 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 | 0.016349647995108 | 0.016349647995113 | 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 | -0.0277253995 | -0.0277253995 | Fist/regtest-1-3/TNF2.inp |
| Fist/regtest-1-3/TNF2_OPLS.inp | 7 | 1.0e-14 | -0.0322667243 | -0.032266724300000001 | 0 | 0 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | Fist/regtest-1-3/TNF2_OPLS.inp |
| Fist/regtest-1-3/deca_ala_include.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-3/deca_ala_include.inp |
| Fist/regtest-1-3/ef.inp | 11 | 1.0e-14 | 0.000237442973528 | 0.000237442973528 | 0 | 0 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | 0.000237442973528 | Fist/regtest-1-3/ef.inp |
| Fist/regtest-1-3/h2o-32-g3x3-mult.inp | 2 | 1.0e-14 | -0.610881161775E+00 | -0.61088116177499996 | 0 | 0 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | -0.610881161775E+00 | Fist/regtest-1-3/h2o-32-g3x3-mult.inp |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp | 11 | 1.0e-14 | -1.244734914782993 | -1.2447349147829929 | 7.13548e-16 | 0 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782992 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp | 11 | 2.0e-14 | -1.2447346538555231 | -1.2447346538555251 | 8.74097e-15 | 0 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -1.244734653855535 | -1.244734653855517 | -1.244734653855535 | -1.244734653855517 | -1.244734653855523 | -1.244734653855523 | -1.244734653855536 | -1.244734653855536 | -1.244734653855525 | -1.244734653855536 | -1.244734653855519 | -1.244734653855536 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855535 | -1.244734653855519 | -1.244734653855519 | -1.244734653855534 | -1.244734653855524 | -1.244734653855519 | -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 | -1.245929487717476 | -1.245929487717476 | -1.245929487717433 | -1.245929487717461 | -1.245929487717461 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717461 | -1.245929487717433 | -1.245929487717405 | -1.245929487717405 | -1.245929487717476 | -1.245929487717461 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp | 11 | 1.0e-14 | -0.425959838400946 | -0.42595983840094598 | 2.34576e-15 | 0 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400945 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400945 | -0.425959838400946 | -0.425959838400946 | -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 | -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 | 2.4306e-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 | -1.023163702783033 | -1.023163702783033 | -1.023163702783028 | -1.023163702783057 | -1.023163702783057 | -1.023163702783034 | -1.023163702783038 | -1.023163702783038 | -1.023163702783034 | -1.023163702783037 | -1.023163702783057 | -1.023163702783028 | -1.023163702783032 | -1.023163702783030 | -1.023163702783028 | -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 | -1.0847205141049019 | 2.62633e-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 | -1.084720514104902 | -1.084720514104902 | -1.084720514104731 | -1.084720514105015 | -1.084720514105015 | -1.084720514104788 | -1.084720514105015 | -1.084720514105015 | -1.084720514104788 | -1.084720514105015 | -1.084720514105015 | -1.084720514104845 | -1.084720514104788 | -1.084720514104617 | -1.084720514105015 | -1.084720514105015 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f.inp | 11 | 1.0e-14 | -0.448601140084368 | -0.44860114008436802 | 0 | 0 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | -0.448601140084368 | 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 | -0.445548301020535 | -0.445548301020535 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020535 | -0.445548301020535 | -0.445548301020534 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020551 | -0.445548301020569 | -0.445548301020568 | 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 | 2.22727e-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 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | -15.287642442896628 | -15.287642442896628 | 1.04576e-15 | 0 | -15.287642442896628 | -15.287642442896617 | -15.287642442896628 | -15.287642442896619 | -15.287642442896630 | -15.287642442896619 | -15.287642442896630 | -15.287642442896644 | -15.287642442896644 | -15.287642442896617 | -15.287642442896617 | -15.287642442896642 | -15.287642442896617 | -15.287642442896628 | -15.287642442896619 | -15.287642442896619 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896617 | -15.287642442896628 | -15.287642442896628 | -15.287642442896617 | -15.287642442896640 | -15.287642442896628 | -15.287642442896631 | 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 | 6.596674009793626 | 6.596674009793626 | 6.596674009793624 | 6.596674009793627 | 6.596674009793627 | 6.596674009793624 | 6.596674009793623 | 6.596674009793626 | 6.596674009793624 | 6.596674009793622 | 6.596674009793626 | 6.596674009793626 | 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 | 2.733060249900687 | 2.733060249900687 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900688 | 2.733060249900688 | 2.733060249900688 | 2.733060249900688 | 2.733060249900690 | 2.733060249900690 | 2.733060249900688 | Fist/regtest-1-3/multipole_charge3.inp |
| Fist/regtest-1-3/multipole_charge_check.inp | 11 | 1.0e-14 | -15.287641646632421 | -15.287641646632434 | 6.04217e-15 | 0 | -15.287641646632403 | -15.287641646632459 | -15.287641646632421 | -15.287641646632434 | -15.287641646632403 | -15.287641646632459 | -15.287641646632419 | -15.287641646632341 | -15.287641646632345 | -15.287641646632434 | -15.287641646632435 | -15.287641646632371 | -15.287641646632467 | -15.287641646632421 | -15.287641646632434 | -15.287641646632467 | -15.287641646632403 | -15.287641646632403 | -15.287641646632423 | -15.287641646632434 | -15.287641646632434 | -15.287641646632459 | -15.287641646632434 | -15.287641646632460 | -15.287641646632403 | -15.287641646632403 | -15.287641646632434 | -15.287641646632391 | -15.287641646632432 | -15.287641646632439 | Fist/regtest-1-3/multipole_charge_check.inp |
| Fist/regtest-1-3/multipole_charge_dipole.inp | 11 | 1.0e-14 | -0.075070707584016 | -0.075070707584016003 | 0 | 0 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | -0.075070707584016 | Fist/regtest-1-3/multipole_charge_dipole.inp |
| Fist/regtest-1-3/multipole_charge_quadrupole.inp | 11 | 1.0e-14 | -0.075069611498002 | -0.075069611498001995 | 0 | 0 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | -0.075069611498002 | Fist/regtest-1-3/multipole_charge_quadrupole.inp |
| Fist/regtest-1-3/multipole_dipole.inp | 11 | 1.0e-14 | -0.010818588952921 | -0.010818588952921 | 0 | 0 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | -0.010818588952921 | Fist/regtest-1-3/multipole_dipole.inp |
| Fist/regtest-1-3/multipole_dipole_quadrupole.inp | 11 | 1.0e-14 | -0.002019442612467 | -0.0020194426124670001 | 0 | 0 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | -0.002019442612467 | Fist/regtest-1-3/multipole_dipole_quadrupole.inp |
| Fist/regtest-1-3/multipole_quadrupole.inp | 11 | 1.0e-14 | -0.001005395772078 | -0.0010053957720779999 | 0 | 0 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | -0.001005395772078 | 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 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | Fist/regtest-1-3/multipole_zero.inp |
| Fist/regtest-1-4/argon_atprop.inp | 2 | 1.0e-14 | -0.211229963864E+00 | -0.211229963864 | 0 | 0 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | -0.211229963864E+00 | Fist/regtest-1-4/argon_atprop.inp |
| Fist/regtest-1-4/deca_ala_avg2.inp | 2 | 1.0e-14 | -1.04640393141 | -1.04640393141 | 0 | 0 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | -0.104640393141E+01 | Fist/regtest-1-4/deca_ala_avg2.inp |
| Fist/regtest-1-4/deca_ala_noavg.inp | 2 | 1.0e-14 | -1.0361509045299999 | -1.0361509045299999 | 0 | 0 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | -0.103615090453E+01 | Fist/regtest-1-4/deca_ala_noavg.inp |
| Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | 42 | 1.0e-02 | 0.0000000140 | 1.4e-08 | 0 | 0 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 0.0000000140 | 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 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000362 | 0.0000000363 | 0.0000000363 | Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp | 42 | 4.0e-03 | 5.1399999999999997e-08 | 5.1399999999999997e-08 | 0.00194553 | 0 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000515 | 0.0000000514 | 0.0000000514 | 0.0000000514 | Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_charge.dbg_st.inp | 42 | 1.0e-14 | 0.0000000017 | 1.6999999999999999e-09 | 0 | 0 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 0.0000000017 | 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 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846755 | 0.045112539846754 | 0.045112539846754 | 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 | 0.045112873818487 | 0.045112873818487 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818487 | 0.045112873818487 | 0.045112873818486 | 0.045112873818488 | 0.045112873818486 | 0.045112873818486 | 0.045112873818489 | 0.045112873818484 | 0.045112873818486 | 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 | -2.068221929106244 | -2.068221929106244 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106073 | -2.068221929106073 | -2.068221929106016 | -2.068221929106073 | -2.068221929106016 | -2.068221929106016 | -2.068221929106073 | -2.068221929105619 | -2.068221929106187 | -2.068221929106073 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 0.0000000326 | 3.2600000000000001e-08 | 0 | 0 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 0.0000000326 | 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 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -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 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869725 | -0.386351982869722 | -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 | -0.387546869345755 | -0.387546869345755 | -0.387546869345726 | -0.387546869345748 | -0.387546869345748 | -0.387546869345734 | -0.387546869345712 | -0.387546869345712 | -0.387546869345734 | -0.387546869345726 | -0.387546869345748 | -0.387546869345726 | -0.387546869345712 | -0.387546869345684 | -0.387546869345762 | -0.387546869345741 | 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 | 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 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | 0.0000000107 | Fist/regtest-1-4/multipole_dipole.dbg_st.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp | 11 | 1.0e-14 | -0.964925621204285 | -0.96492562120428504 | 1.03552e-15 | 0 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204284 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | 11 | 4.0e-14 | -0.964925621217121 | -0.964925621217121 | 1.86394e-14 | 0 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217138 | -0.964925621217138 | -0.964925621217121 | -0.964925621217121 | -0.964925621217139 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217120 | -0.964925621217121 | -0.964925621217121 | -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 | -1.026475285621473 | -1.026475285621473 | -1.026475285621700 | -1.026475285621700 | -1.026475285621473 | -1.026475285621700 | -1.026475285621700 | -1.026475285621473 | -1.026475285621643 | -1.026475285621700 | -1.026475285621530 | -1.026475285621473 | -1.026475285621132 | -1.026475285621643 | -1.026475285621586 | 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 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000580 | 0.0000000579 | 0.0000000579 | 0.0000000580 | 0.0000000579 | 0.0000000579 | 0.0000000579 | Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp |
| Fist/regtest-1-4/water_atprop_ewald.inp | 2 | 1.0e-14 | 0.375664704477E-02 | 0.0037566470447699999 | 0 | 0 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | 0.375664704477E-02 | Fist/regtest-1-4/water_atprop_ewald.inp |
| Fist/regtest-1-4/water_atprop_pme.inp | 2 | 5.0e-12 | 0.375555760821E-02 | 0.0037555576082099998 | 0 | 0 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | 0.375555760821E-02 | Fist/regtest-1-4/water_atprop_pme.inp |
| Fist/regtest-1-4/water_atprop_spme.inp | 2 | 1.0e-14 | 0.374760458659E-02 | 0.00374760458659 | 0 | 0 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | 0.374760458659E-02 | Fist/regtest-1-4/water_atprop_spme.inp |
| Fist/regtest-1-4/water_charge_array.inp | 2 | 5.0e-12 | -0.00039643674836100002 | -0.00039643674836100002 | 2.52251e-12 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | Fist/regtest-1-4/water_charge_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 | -0.396497432806E-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 | -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 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685101E-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 | -0.396436685102E-03 | Fist/regtest-1-4/water_charge_array_pme.inp |
| Fist/regtest-1-4/water_charge_no_array.inp | 2 | 5.0e-12 | -0.00039643674836100002 | -0.00039643674836100002 | 2.52251e-12 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | Fist/regtest-1-4/water_charge_no_array.inp |
| Fist/regtest-1-4/water_charge_no_array_ewald.inp | 2 | 5.0e-12 | -0.00039649743280699998 | -0.00039649743280699998 | 2.52198e-12 | 0 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-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 | -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 | -0.396436685102E-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 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | Fist/regtest-1-4/water_charge_no_array_pme.inp |
| Fist/regtest-10/2gly_mtd_dprmsd.inp | 2 | 7.0e-12 | -0.287254064957E+00 | -0.28725406495599998 | 3.48136e-12 | 0 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064956E+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 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | Fist/regtest-10/2gly_mtd_dprmsd.inp |
| Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp | 2 | 2.0e-11 | -0.286918916536E+00 | -0.28691891653599999 | 3.48542e-12 | 0 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916537E+00 | -0.286918916537E+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 | -0.286918916535E+00 | -0.286918916537E+00 | -0.286918916537E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp |
| Fist/regtest-10/2gly_mtd_rprmsd.inp | 2 | 5.0e-11 | -0.283975150003 | -0.28397515000200002 | 3.52155e-12 | 0 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150001E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150002E+00 | -0.283975150002E+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 | -0.283975150001E+00 | -0.283975150002E+00 | -0.283975150002E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | Fist/regtest-10/2gly_mtd_rprmsd.inp |
| Fist/regtest-10/ar3_angvel_zero_000.inp | 2 | 1.0e-14 | -0.189300330270E-03 | -0.00018930033027000001 | 0 | 0 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | -0.189300330270E-03 | Fist/regtest-10/ar3_angvel_zero_000.inp |
| Fist/regtest-10/ar3_angvel_zero_001.inp | 2 | 1.0e-14 | -0.281894421237E-03 | -0.00028189442123700002 | 0 | 0 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | -0.281894421237E-03 | Fist/regtest-10/ar3_angvel_zero_001.inp |
| Fist/regtest-10/ar3_angvel_zero_002.inp | 2 | 1.0e-14 | -0.187969911467E-03 | -0.00018796991146700001 | 0 | 0 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | -0.187969911467E-03 | Fist/regtest-10/ar3_angvel_zero_002.inp |
| Fist/regtest-10/c60_meta_lagr.inp | 2 | 1.0e-14 | -0.146982914564E+02 | -14.6982914564 | 0 | 0 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | -0.146982914564E+02 | Fist/regtest-10/c60_meta_lagr.inp |
| Fist/regtest-10/c60_pl_pl_angl1_restr.inp | 2 | 1.0e-14 | -0.148068455776E+02 | -14.806845577600001 | 0 | 0 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | -0.148068455776E+02 | Fist/regtest-10/c60_pl_pl_angl1_restr.inp |
| Fist/regtest-10/c60_pl_pl_angl2_restr.inp | 2 | 1.0e-14 | -0.147676373113E+02 | -14.7676373113 | 0 | 0 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | -0.147676373113E+02 | Fist/regtest-10/c60_pl_pl_angl2_restr.inp |
| Fist/regtest-10/nh3-meta-0.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-10/nh3-meta-0.inp |
| Fist/regtest-10/nh3-meta-1.inp | 2 | 1.0e-14 | 0.239548069118E-01 | 0.023954806911799999 | 0 | 0 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 0.239548069118E-01 | 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 | 0.646119453328E-02 | 0.646119453328E-02 | 0.646119453310E-02 | 0.646119453309E-02 | 0.646119453309E-02 | 0.646119453316E-02 | 0.646119453317E-02 | 0.646119453317E-02 | 0.646119453300E-02 | 0.646119453312E-02 | 0.646119453309E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453296E-02 | 0.646119453289E-02 | 0.646119453294E-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 | 0.256487807804E-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 | 0.256487807804E-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 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525815E-01 | Fist/regtest-10/nh3-meta-4.inp |
| Fist/regtest-10/water_2_angvel_zero_000.inp | 2 | 1.0e-14 | 0.419276310080E-02 | 0.0041927631007999998 | 0 | 0 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | 0.419276310080E-02 | Fist/regtest-10/water_2_angvel_zero_000.inp |
| Fist/regtest-10/water_2_angvel_zero_001.inp | 2 | 1.0e-14 | 0.434526284501E-02 | 0.0043452628450100002 | 0 | 0 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | 0.434526284501E-02 | Fist/regtest-10/water_2_angvel_zero_001.inp |
| Fist/regtest-10/water_2_angvel_zero_002.inp | 2 | 1.0e-14 | 0.654998307196E-03 | 0.00065499830719600003 | 0 | 0 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | 0.654998307196E-03 | Fist/regtest-10/water_2_angvel_zero_002.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp | 2 | 1.0e-14 | -0.609208076083E+00 | -0.60920807608299998 | 0 | 0 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | -0.609208076083E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp | 2 | 1.0e-14 | -0.532133592588E+00 | -0.53213359258799997 | 0 | 0 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | -0.532133592588E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp | 2 | 1.0e-14 | -0.500113893497E+00 | -0.50011389349699997 | 0 | 0 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | -0.500113893497E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp | 2 | 1.0e-14 | -0.509272888286E+00 | -0.50927288828600004 | 0 | 0 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | -0.509272888286E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp | 2 | 1.0e-14 | -0.458244617541E+00 | -0.45824461754099999 | 0 | 0 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | -0.458244617541E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp | 2 | 1.0e-14 | -0.505086327342E+00 | -0.50508632734199999 | 0 | 0 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp | 2 | 1.0e-14 | -0.448996689945E+00 | -0.44899668994500003 | 0 | 0 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | -0.448996689945E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp | 2 | 1.0e-14 | -0.505086327342E+00 | -0.50508632734199999 | 0 | 0 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | -0.505086327342E+00 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp | 2 | 1.0e-14 | -0.492823650978E+00 | -0.49282365097800002 | 0 | 0 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | -0.492823650978E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp | 2 | 1.0e-14 | -0.495791635301E+00 | -0.49579163530100001 | 0 | 0 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | -0.495791635301E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp | 2 | 1.0e-14 | -0.494111874054E+00 | -0.49411187405399998 | 0 | 0 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | -0.494111874054E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp | 2 | 1.0e-14 | -0.484511068410E+00 | -0.48451106841000002 | 0 | 0 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | -0.484511068410E+00 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp | 2 | 1.0e-14 | -0.470407397710E+00 | -0.47040739771000001 | 0 | 0 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | -0.470407397710E+00 | 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 | -0.215250233164E-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 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | Fist/regtest-12/H2O-constr_1_ext.inp |
| Fist/regtest-12/H2O-fixd-rest-2.inp | 2 | 1.0e-14 | 0.113616767819E-02 | 0.00113616767819 | 0 | 0 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | 0.113616767819E-02 | Fist/regtest-12/H2O-fixd-rest-2.inp |
| Fist/regtest-12/H2O-fixd-rest.inp | 2 | 1.0e-14 | 0.270339895452E-02 | 0.00270339895452 | 0 | 0 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | 0.270339895452E-02 | Fist/regtest-12/H2O-fixd-rest.inp |
| Fist/regtest-12/H2O-restraint_1.inp | 2 | 1.0e-14 | 0.302410439733E-02 | 0.0030241043973300002 | 0 | 0 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | Fist/regtest-12/H2O-restraint_1.inp |
| Fist/regtest-12/H2O-restraint_1_ext.inp | 2 | 1.0e-14 | 0.302410439733E-02 | 0.0030241043973300002 | 0 | 0 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | 0.302410439733E-02 | Fist/regtest-12/H2O-restraint_1_ext.inp |
| Fist/regtest-12/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.549027732099E-02 | 0.0054902773209900002 | 0 | 0 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | 0.549027732099E-02 | Fist/regtest-12/H2O-restraint_2.inp |
| Fist/regtest-12/H2OFe-5_75-3.inp | 2 | 1.0e-14 | -0.468442186412E+01 | -4.6844218641199999 | 0 | 0 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | -0.468442186412E+01 | Fist/regtest-12/H2OFe-5_75-3.inp |
| Fist/regtest-12/H2OFe-5_75-4.inp | 2 | 1.0e-14 | -0.463709905128E+01 | -4.6370990512799999 | 0 | 0 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | Fist/regtest-12/H2OFe-5_75-4.inp |
| Fist/regtest-12/H2OFe-5_75-5.inp | 2 | 1.0e-14 | -0.463709905128E+01 | -4.6370990512799999 | 0 | 0 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | -0.463709905128E+01 | Fist/regtest-12/H2OFe-5_75-5.inp |
| Fist/regtest-12/H2OFe-5_75-6.inp | 2 | 1.0e-14 | -0.484120270229E+01 | -4.8412027022900004 | 0 | 0 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | -0.484120270229E+01 | Fist/regtest-12/H2OFe-5_75-6.inp |
| Fist/regtest-12/H2OFe-5_75-7.inp | 2 | 1.0e-14 | -0.506501402353E+01 | -5.0650140235299999 | 0 | 0 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | -0.506501402353E+01 | Fist/regtest-12/H2OFe-5_75-7.inp |
| Fist/regtest-12/Si_tersoff.inp | 7 | 1.0e-14 | -4.9278652447 | -4.9278652447000004 | 0 | 0 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | -4.9278652447 | Fist/regtest-12/Si_tersoff.inp |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | -0.1961397953 | -0.19613979810000001 | 6.0824e-07 | 0 | -0.1961398050 | -0.1961398056 | -0.1961398021 | -0.1961397687 | -0.1961398071 | -0.1961398111 | -0.1961398180 | -0.1961398342 | -0.1961398242 | -0.1961397355 | -0.1961398003 | -0.1961397772 | -0.1961397888 | -0.1961397988 | -0.1961397775 | -0.1961398058 | -0.1961397768 | -0.1961397981 | -0.1961397912 | -0.1961398224 | -0.1961397963 | -0.1961397866 | -0.1961396788 | -0.1961398166 | -0.1961397981 | -0.1961397720 | -0.1961398360 | -0.1961397926 | -0.1961397900 | -0.1961397944 | Fist/regtest-12/argon_opt_cell.inp |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | -0.19517552769999999 | -0.1951725768 | 1.56907e-05 | 0 | -0.1951725521 | -0.1951725768 | -0.1951727717 | -0.1951755694 | -0.1951725413 | -0.1951725521 | -0.1951727913 | -0.1951728721 | -0.1951724917 | -0.1951755875 | -0.1951723153 | -0.1951755605 | -0.1951755659 | -0.1951725370 | -0.1951755562 | -0.1951725080 | -0.1951755639 | -0.1951723910 | -0.1951724053 | -0.1951727224 | -0.1951724338 | -0.1951755635 | -0.1951756392 | -0.1951723527 | -0.1951723910 | -0.1951755667 | -0.1951728192 | -0.1951723595 | -0.1951724755 | -0.1951727122 | Fist/regtest-12/argon_opt_cell_ks.inp |
| Fist/regtest-12/argon_opt_cell_md.inp | 7 | 1.0e-14 | 0.1617110873 | 0.1617110873 | 0 | 0 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | Fist/regtest-12/argon_opt_cell_md.inp |
| Fist/regtest-12/bonded-1.inp | 2 | 1.0e-14 | 0.163326996014E-02 | 0.00163326996014 | 0 | 0 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | 0.163326996014E-02 | Fist/regtest-12/bonded-1.inp |
| Fist/regtest-12/bonded-2.inp | 2 | 1.0e-14 | -0.321706670827E+00 | -0.321706670827 | 0 | 0 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | -0.321706670827E+00 | Fist/regtest-12/bonded-2.inp |
| Fist/regtest-12/bonded-3.inp | 2 | 1.0e-14 | 0.168535489010E-02 | 0.0016853548901 | 0 | 0 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | 0.168535489010E-02 | Fist/regtest-12/bonded-3.inp |
| Fist/regtest-12/ch4legendre.inp | 11 | 1.0e-14 | 0.000337730329915 | 0.000337730329915 | 0 | 0 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | 0.000337730329915 | Fist/regtest-12/ch4legendre.inp |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0044422066059699996 | 0.0044422066042200002 | 3.98451e-10 | 0 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660417E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660422E-02 | 0.444220660422E-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 | 0.444220660417E-02 | 0.444220660422E-02 | 0.444220660422E-02 | 0.444220660599E-02 | 0.444220660599E-02 | 0.444220660597E-02 | Fist/regtest-12/ethene_colv3.inp |
| Fist/regtest-12/interface.inp | 2 | 1.0e-14 | -0.582242994901E+00 | -0.58224299490099996 | 0 | 0 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | -0.582242994901E+00 | Fist/regtest-12/interface.inp |
| Fist/regtest-12/mfi.inp | 2 | 1.0e-14 | 0.433855168086E+00 | 0.433855168086 | 0 | 0 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | 0.433855168086E+00 | Fist/regtest-12/mfi.inp |
| Fist/regtest-12/mfi_geo.inp | 7 | 1.0e-14 | 0.1229559807 | 0.12295598069999999 | 0 | 0 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | Fist/regtest-12/mfi_geo.inp |
| Fist/regtest-12/mfi_geo2.inp | 7 | 1.0e-14 | 0.0119785072 | 0.0119785072 | 0 | 0 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | Fist/regtest-12/mfi_geo2.inp |
| Fist/regtest-12/mfi_geo3.inp | 7 | 1.0e-14 | 0.0000039863 | 3.9863000000000003e-06 | 0 | 0 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | 0.0000039863 | Fist/regtest-12/mfi_geo3.inp |
| Fist/regtest-12/nh3_4x6_ext.inp | 2 | 1.0e-14 | -0.448911308961E+00 | -0.44891130896100001 | 0 | 0 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | -0.448911308961E+00 | Fist/regtest-12/nh3_4x6_ext.inp |
| Fist/regtest-12/nh3_4x6_fixd.inp | 2 | 1.0e-14 | -0.614486476805E+00 | -0.61448647680500001 | 0 | 0 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | -0.614486476805E+00 | Fist/regtest-12/nh3_4x6_fixd.inp |
| Fist/regtest-12/nh3_fixd_x.inp | 2 | 1.0e-14 | -0.551955955308E+00 | -0.55195595530800001 | 0 | 0 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | -0.551955955308E+00 | Fist/regtest-12/nh3_fixd_x.inp |
| Fist/regtest-12/nh3_fixd_xy.inp | 2 | 1.0e-14 | -0.558215902527E+00 | -0.55821590252700004 | 0 | 0 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | -0.558215902527E+00 | Fist/regtest-12/nh3_fixd_xy.inp |
| Fist/regtest-12/nh3_fixd_y.inp | 2 | 1.0e-14 | -0.546765909699E+00 | -0.54676590969899996 | 0 | 0 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | -0.546765909699E+00 | Fist/regtest-12/nh3_fixd_y.inp |
| Fist/regtest-12/nh3_fixd_z.inp | 2 | 1.0e-14 | -0.558873806830E+00 | -0.55887380682999999 | 0 | 0 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | -0.558873806830E+00 | Fist/regtest-12/nh3_fixd_z.inp |
| Fist/regtest-12/nh3_r4x6_ext.inp | 2 | 1.0e-14 | -0.448319509376E+00 | -0.44831950937600001 | 0 | 0 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | -0.448319509376E+00 | 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 | -0.168009364820E+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 | -0.168009364692E+01 | -0.168009364820E+01 | -0.168009364598E+01 | -0.168009364973E+01 | -0.168009365195E+01 | -0.168009365334E+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 | -0.168087079778E+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 | -0.168087079600E+01 | -0.168087079778E+01 | -0.168087079487E+01 | -0.168087079968E+01 | -0.168087080078E+01 | -0.168087080261E+01 | Fist/regtest-12/nptf_ortho_screen.inp |
| Fist/regtest-12/test_pair.inp | 11 | 1.0e-14 | -0.138093943980071 | -0.13809394398007099 | 0 | 0 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | -0.138093943980071 | Fist/regtest-12/test_pair.inp |
| Fist/regtest-12/test_ub1.inp | 11 | 1.0e-14 | 3.217393655177664 | 3.2173936551776641 | 0 | 0 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | 3.217393655177664 | Fist/regtest-12/test_ub1.inp |
| Fist/regtest-12/test_ub2.inp | 11 | 1.0e-14 | 2.580760859555949 | 2.5807608595559488 | 0 | 0 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | 2.580760859555949 | Fist/regtest-12/test_ub2.inp |
| Fist/regtest-12/water32_hbonds_3.inp | 2 | 1.0e-14 | -0.153983716098E-01 | -0.0153983716098 | 0 | 0 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | -0.153983716098E-01 | Fist/regtest-12/water32_hbonds_3.inp |
| Fist/regtest-12/water32_hbonds_4.inp | 2 | 1.0e-14 | -0.306067373566E-01 | -0.030606737356600001 | 0 | 0 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | -0.306067373566E-01 | Fist/regtest-12/water32_hbonds_4.inp |
| Fist/regtest-12/water_3_dist_2.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-12/water_3_dist_2.inp |
| Fist/regtest-12/water_3_dist_2_restr.inp | 2 | 3.0e-12 | 0.705966204146E-03 | 0.00070596620414599995 | 0 | 0 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | Fist/regtest-12/water_3_dist_2_restr.inp |
| Fist/regtest-12/water_3_dist_3.inp | 2 | 1.0e-14 | 0.125671951245E-02 | 0.0012567195124500001 | 0 | 0 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 0.125671951245E-02 | 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 | 3.18895e-12 | 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 | 0.313590831334E-02 | 0.313590831334E-02 | 0.313590831335E-02 | 0.313590831334E-02 | 0.313590831334E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831334E-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 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | Fist/regtest-12/water_3_dist_inter2.inp |
| Fist/regtest-12/water_3_dist_mix.inp | 2 | 1.0e-14 | 0.237036295788E-02 | 0.0023703629578800001 | 0 | 0 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 0.237036295788E-02 | 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 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | Fist/regtest-12/water_3_dist_startC.inp |
| Fist/regtest-12/water_3_g3x3_ext.inp | 2 | 1.0e-14 | 0.385661810330E-02 | 0.0038566181033000001 | 0 | 0 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | 0.385661810330E-02 | Fist/regtest-12/water_3_g3x3_ext.inp |
| Fist/regtest-12/water_3_g3x3_fxd.inp | 2 | 1.0e-14 | -0.151680542408E-03 | -0.00015168054240800001 | 0 | 0 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | -0.151680542408E-03 | Fist/regtest-12/water_3_g3x3_fxd.inp |
| Fist/regtest-12/water_3_rg3x3_ext.inp | 2 | 1.0e-14 | 0.113447756830E-02 | 0.0011344775683 | 0 | 0 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 0.113447756830E-02 | 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 | -0.643671130135E+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 | -0.643671129695E+01 | -0.643671130135E+01 | -0.643671129828E+01 | -0.643671130898E+01 | -0.643671130873E+01 | -0.643671130988E+01 | Fist/regtest-12/water_massive.inp |
| Fist/regtest-13/H2O2_auto_excl.inp | 11 | 1.0e-14 | 1.344430914415782 | 1.344430914415782 | 0 | 0 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | 1.344430914415782 | Fist/regtest-13/H2O2_auto_excl.inp |
| Fist/regtest-13/H2O2_topo_excl.inp | 11 | 1.0e-14 | 1.351188670996930 | 1.3511886709969301 | 0 | 0 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | 1.351188670996930 | Fist/regtest-13/H2O2_topo_excl.inp |
| Fist/regtest-13/Pt_1H2O_eam_tersoff.inp | 11 | 1.0e-14 | -0.323317211983553 | -0.32331721198355301 | 0 | 0 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | -0.323317211983553 | Fist/regtest-13/Pt_1H2O_eam_tersoff.inp |
| Fist/regtest-13/SF6_auto_excl.inp | 11 | 1.0e-14 | 0.036554090374405 | 0.036554090374404997 | 0 | 0 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | 0.036554090374405 | Fist/regtest-13/SF6_auto_excl.inp |
| Fist/regtest-13/SF6_topo_excl.inp | 11 | 1.0e-14 | 0.050504879801888 | 0.050504879801888003 | 0 | 0 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | 0.050504879801888 | Fist/regtest-13/SF6_topo_excl.inp |
| Fist/regtest-13/check_ex_14.inp | 11 | 1.0e-14 | 0.005020140884419 | 0.005020140884419 | 0 | 0 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | Fist/regtest-13/check_ex_14.inp |
| Fist/regtest-13/pc-222.inp | 2 | 1.0e-14 | -0.105177118522E+02 | -10.5177118522 | 0 | 0 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | -0.105177118522E+02 | Fist/regtest-13/pc-222.inp |
| Fist/regtest-13/si_muc_cell_opt.inp | 7 | 1.0e-14 | -2.7222286209 | -2.7222286209000002 | 0 | 0 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | -2.7222286209 | Fist/regtest-13/si_muc_cell_opt.inp |
| Fist/regtest-13/test_ex_14.inp | 11 | 1.0e-14 | 0.005020140884419 | 0.005020140884419 | 0 | 0 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 0.005020140884419 | 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 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -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 | 1.750198649929873 | 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 | 1.3134534127710511 | 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 | 1.313453412771051 | 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 | -3.667038449883564 | -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 | -3.667038449883564 | -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 | 1.750198649929873 | 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 | 1.750198649929873 | 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 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -3.230293212724743 | -3.230293212724744 | -3.230293212724744 | -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 | 0.015367750775911 | 0.015367750775911 | Fist/regtest-14/H2O-1-fues.inp |
| Fist/regtest-14/argon-csvr.inp | 2 | 1.0e-14 | -0.170032262039E+00 | -0.17003226203899999 | 0 | 0 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | -0.170032262039E+00 | Fist/regtest-14/argon-csvr.inp |
| Fist/regtest-14/argon-gle.inp | 2 | 1.0e-14 | -0.178882251343E+00 | -0.17888225134300001 | 0 | 0 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | -0.178882251343E+00 | 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 | -0.170320310331E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310333E+00 | Fist/regtest-14/argon-gle_r.inp |
| Fist/regtest-14/argon-nose.inp | 2 | 1.0e-14 | -0.169562375558E+00 | -0.16956237555799999 | 0 | 0 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | -0.169562375558E+00 | Fist/regtest-14/argon-nose.inp |
| Fist/regtest-14/argon-nve.inp | 2 | 1.0e-14 | -0.174623742212E+00 | -0.174623742212 | 0 | 0 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | -0.174623742212E+00 | Fist/regtest-14/argon-nve.inp |
| Fist/regtest-14/ignore.inp | 2 | 1.0e-14 | -0.911636536623E-06 | -9.11636536623e-07 | 0 | 0 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | -0.911636536623E-06 | Fist/regtest-14/ignore.inp |
| Fist/regtest-14/imp_test_11.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_11.inp |
| Fist/regtest-14/imp_test_12.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_12.inp |
| Fist/regtest-14/imp_test_21.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_21.inp |
| Fist/regtest-14/imp_test_22.inp | 11 | 1.0e-14 | 0.804574647188983 | 0.80457464718898297 | 0 | 0 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | 0.804574647188983 | Fist/regtest-14/imp_test_22.inp |
| Fist/regtest-14/lamol.inp | 2 | 1.0e-14 | 0.734695738723E+00 | 0.73469573872299998 | 0 | 0 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | 0.734695738723E+00 | Fist/regtest-14/lamol.inp |
| Fist/regtest-14/opbend_test.inp | 11 | 1.0e-14 | 3.691532536434223 | 3.6915325364342229 | 0 | 0 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | 3.691532536434223 | Fist/regtest-14/opbend_test.inp |
| Fist/regtest-14/water_mm3.inp | 11 | 1.0e-14 | 0.003534941656640 | 0.00353494165664 | 0 | 0 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | 0.003534941656640 | Fist/regtest-14/water_mm3.inp |
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 17.200199874623529 | 17.200199874623522 | 6.19652e-16 | 0 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623515 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623522 | 17.200199874623522 | 17.200199874623511 | 17.200199874623511 | 17.200199874623522 | 17.200199874623511 | 17.200199874623529 | 17.200199874623515 | 17.200199874623518 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623515 | 17.200199874623515 | 17.200199874623511 | 17.200199874623515 | 17.200199874623529 | 17.200199874623532 | 17.200199874623511 | 17.200199874623518 | 17.200199874623529 | 17.200199874623529 | Fist/regtest-15/fixed_points.inp |
| Fist/regtest-15/metadyn1.inp | 2 | 1.0e-14 | -0.465672945738E-02 | -0.0046567294573800003 | 0 | 0 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | -0.465672945738E-02 | Fist/regtest-15/metadyn1.inp |
| Fist/regtest-15/metadyn2.inp | 2 | 1.0e-14 | -0.146726946152E-02 | -0.0014672694615199999 | 0 | 0 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | -0.146726946152E-02 | Fist/regtest-15/metadyn2.inp |
| Fist/regtest-15/metadyn3.inp | 2 | 1.0e-14 | -0.465541396806E-02 | -0.00465541396806 | 0 | 0 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | -0.465541396806E-02 | Fist/regtest-15/metadyn3.inp |
| Fist/regtest-15/metadyn4.inp | 2 | 1.0e-14 | -0.466434098306E-02 | -0.00466434098306 | 0 | 0 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | -0.466434098306E-02 | Fist/regtest-15/metadyn4.inp |
| Fist/regtest-15/metadyn5.inp | 2 | 1.0e-14 | 0.260815657919E-02 | 0.0026081565791900001 | 0 | 0 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | 0.260815657919E-02 | Fist/regtest-15/metadyn5.inp |
| Fist/regtest-15/metadyn6.inp | 2 | 1.0e-11 | -0.000190599068492 | -0.000190599068492 | 0 | 0 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | -0.190599068492E-03 | Fist/regtest-15/metadyn6.inp |
| Fist/regtest-15/metadyn7.inp | 2 | 1.0e-14 | -0.339349055640E-03 | -0.00033934905564000001 | 0 | 0 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | -0.339349055640E-03 | Fist/regtest-15/metadyn7.inp |
| Fist/regtest-15/metadyn8.inp | 2 | 1.0e-14 | 0.980940093151E-02 | 0.0098094009315100004 | 0 | 0 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | 0.980940093151E-02 | Fist/regtest-15/metadyn8.inp |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | -0.0075284445289499997 | -0.0075284445288999998 | 7.17279e-11 | 0 | -0.752844452928E-02 | -0.752844452876E-02 | -0.752844452886E-02 | -0.752844452857E-02 | -0.752844452888E-02 | -0.752844452894E-02 | -0.752844452890E-02 | -0.752844452890E-02 | -0.752844452895E-02 | -0.752844452870E-02 | -0.752844452876E-02 | -0.752844452902E-02 | -0.752844452898E-02 | -0.752844452905E-02 | -0.752844452922E-02 | -0.752844452929E-02 | -0.752844452924E-02 | -0.752844452870E-02 | -0.752844452869E-02 | -0.752844452909E-02 | -0.752844452892E-02 | -0.752844452910E-02 | -0.752844452926E-02 | -0.752844452842E-02 | -0.752844452870E-02 | -0.752844452868E-02 | -0.752844452908E-02 | -0.752844452890E-02 | -0.752844452895E-02 | -0.752844452836E-02 | Fist/regtest-15/mtd_test0.inp |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | -0.0087614863493099999 | -0.0087614863501999998 | 2.91047e-10 | 0 | -0.876148635003E-02 | -0.876148634902E-02 | -0.876148634915E-02 | -0.876148635096E-02 | -0.876148635154E-02 | -0.876148635003E-02 | -0.876148635038E-02 | -0.876148635020E-02 | -0.876148635120E-02 | -0.876148635087E-02 | -0.876148635042E-02 | -0.876148634938E-02 | -0.876148634887E-02 | -0.876148635027E-02 | -0.876148634984E-02 | -0.876148634816E-02 | -0.876148634810E-02 | -0.876148635062E-02 | -0.876148635039E-02 | -0.876148634765E-02 | -0.876148635099E-02 | -0.876148635084E-02 | -0.876148634853E-02 | -0.876148634972E-02 | -0.876148635062E-02 | -0.876148635067E-02 | -0.876148634898E-02 | -0.876148635069E-02 | -0.876148635010E-02 | -0.876148635179E-02 | Fist/regtest-15/mtd_test0_cuthill.inp |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | -0.0098079474489199993 | -0.0098079474489199993 | 4.07825e-12 | 0 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744891E-02 | -0.980794744892E-02 | -0.980794744893E-02 | -0.980794744889E-02 | -0.980794744891E-02 | -0.980794744892E-02 | -0.980794744888E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744891E-02 | -0.980794744895E-02 | -0.980794744889E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744890E-02 | -0.980794744894E-02 | -0.980794744895E-02 | -0.980794744893E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744895E-02 | -0.980794744891E-02 | Fist/regtest-15/mtd_test0_cuthillslow.inp |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | -0.827793953456E-02 | -0.0082779395345600002 | 3.62413e-12 | 0 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953459E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | Fist/regtest-15/mtd_test0_hill.inp |
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | -0.0097527193334199999 | -0.0097527193334300006 | 4.10134e-12 | 0 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933344E-02 | -0.975271933345E-02 | -0.975271933344E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933345E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933345E-02 | -0.975271933344E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933344E-02 | -0.975271933347E-02 | Fist/regtest-15/mtd_test0_hillslow.inp |
| Fist/regtest-2/H2O-32_NPT.inp | 2 | 1.0e-14 | -0.614523994245E+00 | -0.61452399424500004 | 0 | 0 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | Fist/regtest-2/H2O-32_NPT.inp |
| Fist/regtest-2/H2O-32_NPT_res_1.inp | 2 | 1.0e-14 | -0.597314905695E+00 | -0.59731490569500001 | 0 | 0 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | -0.597314905695E+00 | Fist/regtest-2/H2O-32_NPT_res_1.inp |
| Fist/regtest-2/H2O-32_NPT_res_2.inp | 2 | 1.0e-14 | -0.588376552563E+00 | -0.58837655256300003 | 0 | 0 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | -0.588376552563E+00 | Fist/regtest-2/H2O-32_NPT_res_2.inp |
| Fist/regtest-2/H2O-32_NPT_res_3.inp | 2 | 1.0e-14 | -0.601709162862E+00 | -0.60170916286200005 | 0 | 0 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | -0.601709162862E+00 | Fist/regtest-2/H2O-32_NPT_res_3.inp |
| Fist/regtest-2/H2O-32_NPT_res_4.inp | 2 | 1.0e-14 | -0.617383381810E+00 | -0.61738338180999996 | 0 | 0 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | -0.617383381810E+00 | Fist/regtest-2/H2O-32_NPT_res_4.inp |
| Fist/regtest-2/H2O-32_NPT_res_5.inp | 2 | 1.0e-14 | -0.614523994245E+00 | -0.61452399424500004 | 0 | 0 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | -0.614523994245E+00 | Fist/regtest-2/H2O-32_NPT_res_5.inp |
| Fist/regtest-2/H2O-32_PME.inp | 2 | 1.0e-14 | -0.611544181350E+00 | -0.61154418134999999 | 0 | 0 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | Fist/regtest-2/H2O-32_PME.inp |
| Fist/regtest-2/H2O-32_SPME.inp | 2 | 1.0e-14 | -0.611545021294E+00 | -0.61154502129400001 | 0 | 0 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | -0.611545021294E+00 | Fist/regtest-2/H2O-32_SPME.inp |
| Fist/regtest-2/H2O-32_SPME_avg2.inp | 32 | 1.0e-14 | -0.605273198468E+00 | -0.60527319846799998 | 0 | 0 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | -0.605273198468E+00 | Fist/regtest-2/H2O-32_SPME_avg2.inp |
| Fist/regtest-2/H2O-32_SPME_fixed.inp | 2 | 1.0e-14 | -0.624623885392E+00 | -0.62462388539199998 | 0 | 0 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | -0.624623885392E+00 | 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 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-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 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | Fist/regtest-2/H2O-32_SPME_fixed_clv.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp | 2 | 1.0e-14 | -0.452324222648E-02 | -0.0045232422264799999 | 0 | 0 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | -0.452324222648E-02 | Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_mol.inp | 2 | 1.0e-14 | -0.629346529701E+00 | -0.62934652970100002 | 0 | 0 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | -0.629346529701E+00 | Fist/regtest-2/H2O-32_SPME_fixed_mol.inp |
| Fist/regtest-2/H2O-32_SPME_res_1.inp | 2 | 1.0e-14 | -0.600749554011E+00 | -0.60074955401100005 | 0 | 0 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | -0.600749554011E+00 | 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 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | Fist/regtest-2/H2O-32_SPME_res_2.inp |
| Fist/regtest-2/H2O-32_SPME_res_3.inp | 2 | 1.0e-14 | -0.595881653299E+00 | -0.595881653299 | 0 | 0 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | -0.595881653299E+00 | Fist/regtest-2/H2O-32_SPME_res_3.inp |
| Fist/regtest-2/H2O-32_SPME_res_4.inp | 2 | 1.0e-14 | -0.608953026888E+00 | -0.60895302688800002 | 0 | 0 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | -0.608953026888E+00 | Fist/regtest-2/H2O-32_SPME_res_4.inp |
| Fist/regtest-2/H2O-32_ewald.inp | 2 | 1.0e-14 | -0.611543935804E+00 | -0.61154393580400002 | 0 | 0 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | -0.611543935804E+00 | Fist/regtest-2/H2O-32_ewald.inp |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 1.9802000000000001e-06 | 1.9804000000000001e-06 | 0.00161584 | 0 | 0.0000019782 | 0.0000019831 | 0.0000019783 | 0.0000019821 | 0.0000019782 | 0.0000019828 | 0.0000019784 | 0.0000019804 | 0.0000019803 | 0.0000019817 | 0.0000019813 | 0.0000019808 | 0.0000019825 | 0.0000019783 | 0.0000019818 | 0.0000019827 | 0.0000019782 | 0.0000019784 | 0.0000019781 | 0.0000019818 | 0.0000019824 | 0.0000019829 | 0.0000019818 | 0.0000019836 | 0.0000019784 | 0.0000019782 | 0.0000019818 | 0.0000019799 | 0.0000019781 | 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 | 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 | -0.917699614533377 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | Fist/regtest-2/H2O_cs_intra_geo_opt.inp |
| Fist/regtest-2/nacl_wat.inp | 2 | 1.0e-14 | -0.911029622425E+01 | -9.1102962242499999 | 0 | 0 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | -0.911029622425E+01 | Fist/regtest-2/nacl_wat.inp |
| Fist/regtest-2/sod.inp | 2 | 1.0e-14 | 0.119421504330E+02 | 11.942150433 | 0 | 0 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | Fist/regtest-2/sod.inp |
| Fist/regtest-2/sod2.inp | 2 | 1.0e-14 | 0.119421504330E+02 | 11.942150433 | 0 | 0 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 0.119421504330E+02 | 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 | -0.774426618559E+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 | -0.774426618844E+01 | -0.774426618559E+01 | -0.774426619115E+01 | -0.774426618698E+01 | -0.774426618540E+01 | -0.774426618003E+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 | -0.642809999235E+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 | -0.642809998771E+01 | -0.642809999235E+01 | -0.642809998910E+01 | -0.642809999719E+01 | -0.642809999568E+01 | -0.642809999475E+01 | Fist/regtest-2/water_IPBV_flex.inp |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | -0.3582893449 | -0.3565461593 | 2.56152e-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 | -0.3565459601 | -0.3565459601 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565454300 | -0.3565470068 | -0.3565470068 | -0.3565461593 | -0.3565452460 | -0.3565467014 | -0.3565469025 | Fist/regtest-3/2d_pot.inp | |
| Fist/regtest-3/NaCl-H2O.inp | 2 | 1.0e-14 | -0.848001875280E+01 | -8.4800187527999995 | 0 | 0 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | Fist/regtest-3/NaCl-H2O.inp | |
| Fist/regtest-3/NaCl.inp | 2 | 1.0e-14 | -0.754271873807E+02 | -75.427187380700005 | 0 | 0 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | Fist/regtest-3/NaCl.inp | |
| Fist/regtest-3/ace_ala_nme-ambconn.inp | 7 | 1.0e-14 | -0.1185300850 | -0.11853008499999999 | 0 | 0 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | Fist/regtest-3/ace_ala_nme-ambconn.inp | |
| Fist/regtest-3/ace_ala_nme-amber.inp | 7 | 1.0e-14 | -0.1257394724 | -0.1257394724 | 0 | 0 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | Fist/regtest-3/ace_ala_nme-amber.inp | |
| Fist/regtest-3/ace_ala_nme.inp | 7 | 1.0e-14 | -0.1185300854 | -0.1185300854 | 0 | 0 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | Fist/regtest-3/ace_ala_nme.inp | |
| Fist/regtest-3/agpt.inp | 2 | 1.0e-14 | -0.292077327941E+01 | -2.9207732794100001 | 0 | 0 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | Fist/regtest-3/agpt.inp | |
| Fist/regtest-3/al2o3-res.inp | 2 | 1.0e-14 | -0.281518554272E+03 | -281.51855427200002 | 0 | 0 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | Fist/regtest-3/al2o3-res.inp | |
| Fist/regtest-3/al2o3.inp | 2 | 1.0e-14 | -0.281494799779E+03 | -281.494799779 | 0 | 0 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | Fist/regtest-3/al2o3.inp | |
| Fist/regtest-3/argon.inp | 25 | 1.0e-14 | -0.0001787063 | -0.00017870629999999999 | 0 | 0 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | Fist/regtest-3/argon.inp | |
| Fist/regtest-3/cu_eam_0.inp | 11 | 1.0e-14 | 0.165412608009751 | 0.16541260800975099 | 0 | 0 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | Fist/regtest-3/cu_eam_0.inp | |
| Fist/regtest-3/cu_eam_1.inp | 2 | 1.0e-14 | -0.409714991820E+01 | -4.0971499182000004 | 0 | 0 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | Fist/regtest-3/cu_eam_1.inp | |
| Fist/regtest-3/cu_eam_2.inp | 2 | 1.0e-14 | -0.409677836585E+01 | -4.0967783658499997 | 0 | 0 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | Fist/regtest-3/cu_eam_2.inp | |
| Fist/regtest-3/cu_eam_3.inp | 11 | 1.0e-14 | -0.089118611086518 | -0.089118611086518001 | 0 | 0 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | Fist/regtest-3/cu_eam_3.inp | |
| Fist/regtest-3/fli_nopol_small1.inp | 11 | 1.0e-14 | 2.935980450547099 | 2.935980450547099 | 0 | 0 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | Fist/regtest-3/fli_nopol_small1.inp | |
| Fist/regtest-3/fli_nopol_small2.inp | 11 | 1.0e-14 | 0.008731955712438 | 0.0087319557124380005 | 0 | 0 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | Fist/regtest-3/fli_nopol_small2.inp | |
| Fist/regtest-3/fli_nopol_small3.inp | 11 | 1.0e-14 | 0.000003641354401 | 3.6413544010000001e-06 | 0 | 0 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | Fist/regtest-3/fli_nopol_small3.inp | |
| Fist/regtest-3/flibe_nopol.inp | 2 | 1.0e-14 | 0.112600280917E-01 | 0.0112600280917 | 0 | 0 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | Fist/regtest-3/flibe_nopol.inp | |
| Fist/regtest-3/nh3_4x6.inp | 2 | 1.0e-14 | -0.609069034682E+00 | -0.60906903468200002 | 0 | 0 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | Fist/regtest-3/nh3_4x6.inp | |
| Fist/regtest-3/nh3_4x6_npt.inp | 2 | 3.0e-12 | -0.612567635316 | -0.612567635316 | 1.63244e-12 | 0 | -0.612567635316E+00 | -0.612567635317E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | -0.612567635316E+00 | Fist/regtest-3/nh3_4x6_npt.inp | |
| Fist/regtest-3/nh3_dist.inp | 2 | 1.0e-14 | -0.609068776607E+00 | -0.60906877660699998 | 0 | 0 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | 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 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | Fist/regtest-3/nh3_dist_npt.inp | |
| Fist/regtest-3/silicon_cluster.inp | 7 | 1.0e-14 | -14.0002460043 | -14.000246004299999 | 0 | 0 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | Fist/regtest-3/silicon_cluster.inp | |
| Fist/regtest-3/silicon_cluster_2.inp | 2 | 1.0e-14 | -0.141634971034E+02 | -14.163497103399999 | 0 | 0 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | Fist/regtest-3/silicon_cluster_2.inp | |
| Fist/regtest-3/silicon_cluster_3.inp | 7 | 1.0e-14 | -14.5034022524 | -14.503402252400001 | 0 | 0 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | Fist/regtest-3/silicon_cluster_3.inp | |
| Fist/regtest-3/silicon_cluster_4.inp | 7 | 1.0e-14 | -14.5520435455 | -14.5520435455 | 0 | 0 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | Fist/regtest-3/silicon_cluster_4.inp | |
| Fist/regtest-3/silicon_cluster_5.inp | 7 | 1.0e-14 | -14.5662767168 | -14.566276716799999 | 0 | 0 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | Fist/regtest-3/silicon_cluster_5.inp | |
| Fist/regtest-3/silicon_cluster_6.inp | 2 | 1.0e-14 | -0.145636857875E+02 | -14.563685787500001 | 0 | 0 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | Fist/regtest-3/silicon_cluster_6.inp | |
| Fist/regtest-3/water_2_TS.inp | 25 | 1.0e-14 | -0.0007023080 | -0.00070230800000000001 | 0 | 0 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | Fist/regtest-3/water_2_TS.inp | |
| Fist/regtest-3/water_2_TS_CG.inp | 25 | 1.0e-14 | -0.0034700359 | -0.0034700359000000001 | 0 | 0 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | Fist/regtest-3/water_2_TS_CG.inp | |
| Fist/regtest-4/H2O-1.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-1.inp | ||
| Fist/regtest-4/H2O-2-mul0.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-mul0.inp | ||
| Fist/regtest-4/H2O-2-multi-pw.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi-pw.inp | ||
| Fist/regtest-4/H2O-2-multi.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi.inp | ||
| Fist/regtest-4/H2O-2-ovwr.inp | 2 | 1.0e-14 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-ovwr.inp | ||
| Fist/regtest-4/H2O-32_SPME_fp.inp | 2 | 1.0e-14 | -0.573500908078E+00 | -0.57350090807800003 | 0 | 0 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | Fist/regtest-4/H2O-32_SPME_fp.inp | ||
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 0.00104137484729 | 0.00103812992278 | 0.0290961 | 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 | 0.102947842150E-02 | 0.102947842150E-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 | 0.103812992278E-02 | 0.103696287866E-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 | 0.160734238008E-02 | 0.160734238008E-02 | Fist/regtest-4/H2O-restraint.inp | ||
| Fist/regtest-4/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.200251478411E-03 | 0.000200251478411 | 0 | 0 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | Fist/regtest-4/H2O-restraint_2.inp | ||
| Fist/regtest-4/H2O-restraint_2r.inp | 2 | 9.0e-12 | 0.232271778520E-03 | 0.00023227177852 | 4.30524e-12 | 0 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-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 | 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 | 0.769155421056E-03 | 0.769155421056E-03 | Fist/regtest-4/H2O-restraint_3x3.inp | ||
| Fist/regtest-4/acn.inp | 2 | 1.0e-14 | -0.188181595734E+00 | -0.18818159573400001 | 0 | 0 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | Fist/regtest-4/acn.inp | ||
| Fist/regtest-4/acn_respa.inp | 2 | 1.0e-14 | -0.161228239673E+00 | -0.16122823967300001 | 0 | 0 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | Fist/regtest-4/acn_respa.inp | ||
| Fist/regtest-4/cycbut.inp | 2 | 1.0e-14 | 0.146699955633E+00 | 0.14669995563300001 | 0 | 0 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | Fist/regtest-4/cycbut.inp | ||
| Fist/regtest-4/cyhex.inp | 2 | 1.0e-14 | 0.334467445119E-01 | 0.033446744511900002 | 0 | 0 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 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 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | Fist/regtest-4/ethene-ck-restraint.inp | ||
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 4.0e-12 | 0.00080042617086399995 | 0.00080042617086399995 | 3.74799e-12 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170863E-03 | 0.800426170863E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | Fist/regtest-4/ethene-no-restraint.inp | ||
| Fist/regtest-4/ethene-restraint.inp | 2 | 1.0e-10 | 0.00081393113312400005 | 0.00081393113312400005 | 6.14304e-12 | 0 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133119E-03 | Fist/regtest-4/ethene-restraint.inp | ||
| Fist/regtest-4/ethene-restraint2.inp | 2 | 1.0e-10 | 0.813931133125E-03 | 0.00081393113312500001 | 3.6858e-12 | 0 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-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 | 0.813931133127E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133122E-03 | Fist/regtest-4/ethene-restraint2.inp | ||
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 0.0064638931085700003 | 0.0064638931110599998 | 4.16158e-10 | 0 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389311110E-02 | 0.646389311110E-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 | 0.646389311106E-02 | 0.646389311110E-02 | 0.646389311110E-02 | 0.646389310837E-02 | Fist/regtest-4/ethene_colv0.inp | ||
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 0.0064656266809200004 | 0.00646562668341 | 4.16046e-10 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-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 | 0.646562668341E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668072E-02 | Fist/regtest-4/ethene_colv1.inp | ||
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 0.0124972876295 | 0.0124972876336 | 3.60078e-10 | 0 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876338E-01 | 0.124972876338E-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 | 0.124972876336E-01 | 0.124972876338E-01 | 0.124972876338E-01 | 0.124972876291E-01 | Fist/regtest-4/ethene_colv1_growth.inp | ||
| Fist/regtest-4/ethene_colv1_growth_lim.inp | 2 | 8.0e-10 | 0.0087716206527799993 | 0.0087716206562900006 | 4.34355e-10 | 0 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065646E-02 | 0.877162065646E-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 | 0.877162065629E-02 | 0.877162065646E-02 | 0.877162065646E-02 | 0.877162065248E-02 | Fist/regtest-4/ethene_colv1_growth_lim.inp | ||
| Fist/regtest-4/ethene_colv1_npt.inp | 2 | 4.0e-09 | 0.00171895688846 | 0.00171895688589 | 1.49509e-09 | 0 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688528E-02 | 0.171895688528E-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 | 0.171895688589E-02 | 0.171895688528E-02 | 0.171895688528E-02 | 0.171895688834E-02 | Fist/regtest-4/ethene_colv1_npt.inp | ||
| Fist/regtest-4/ethene_colv2.inp | 2 | 3.0e-10 | 0.017674386846599999 | 0.017674386846899998 | 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 | 0.176743868466E-01 | 0.176743868466E-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 | 0.176743868469E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868472E-01 | Fist/regtest-4/ethene_colv2.inp | ||
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 0.0039278397253399997 | 0.0039278397253399997 | 1.32388e-10 | 0 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972586E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972531E-02 | 0.392783972531E-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 | 0.392783972586E-02 | 0.392783972531E-02 | 0.392783972531E-02 | 0.392783972490E-02 | Fist/regtest-4/ethene_colv2_npt.inp | ||
| Fist/regtest-4/gly_amber.inp | 2 | 1.0e-11 | -0.734794690516E-02 | -0.0073479469051600001 | 1.3609e-12 | 0 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690517E-02 | -0.734794690517E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | Fist/regtest-4/gly_amber.inp | ||
| Fist/regtest-4/h2o2_amber.inp | 2 | 1.0e-14 | 0.379102174525E-01 | 0.037910217452499999 | 0 | 0 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | Fist/regtest-4/h2o2_amber.inp | ||
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | -25.423499443424980 | -25.423499443424976 | 2.79483e-16 | 0 | -25.423499443424976 | -25.423499443424973 | -25.423499443424976 | -25.423499443424980 | -25.423499443424983 | -25.423499443424976 | -25.423499443424980 | -25.423499443424980 | -25.423499443424980 | -25.423499443424973 | -25.423499443424973 | -25.423499443424980 | -25.423499443424969 | -25.423499443424980 | -25.423499443424969 | -25.423499443424976 | -25.423499443424973 | -25.423499443424980 | -25.423499443424976 | -25.423499443424973 | -25.423499443424973 | -25.423499443424969 | -25.423499443424973 | -25.423499443424976 | -25.423499443424980 | -25.423499443424980 | -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 | -0.110975214201E+01 | -0.110975214201E+01 | Fist/regtest-4/loop.inp | ||
| Fist/regtest-4/mol_amber.inp | 2 | 1.0e-14 | -0.785339124023E-02 | -0.0078533912402300003 | 0 | 0 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | Fist/regtest-4/mol_amber.inp | ||
| Fist/regtest-4/nh3-meta-1.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-4/nh3-meta-1.inp | ||
| Fist/regtest-4/nh3-meta-2.inp | 2 | 1.0e-14 | 0.103662033913E+00 | 0.103662033913 | 0 | 0 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | Fist/regtest-4/nh3-meta-2.inp | ||
| Fist/regtest-4/nh3-meta-walks_1.inp | 2 | 1.0e-14 | 0.709668226001E-03 | 0.00070966822600100003 | 0 | 0 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 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 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-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 | 0.955868401521E-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 | 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 | 0.0146633526508 | 2.18231e-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 | 0.146633526520E-01 | 0.146633526520E-01 | 0.146633526494E-01 | 0.146633526525E-01 | 0.146633526525E-01 | 0.146633526519E-01 | 0.146633526503E-01 | 0.146633526503E-01 | 0.146633526513E-01 | 0.146633526509E-01 | 0.146633526525E-01 | 0.146633526494E-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 | 0.0010863072 | 0.0010863072 | Fist/regtest-4/nh3-restraint-fixd-2.inp | ||
| Fist/regtest-4/nh3-restraint-fixd.inp | 2 | 1.0e-14 | 0.276479131856E-02 | 0.0027647913185599999 | 0 | 0 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | Fist/regtest-4/nh3-restraint-fixd.inp | ||
| Fist/regtest-4/nh3-restraint4x6.inp | 2 | 1.0e-14 | 0.503664372190E-02 | 0.0050366437219000002 | 0 | 0 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | Fist/regtest-4/nh3-restraint4x6.inp | ||
| Fist/regtest-4/nh3_bfgs.inp | 7 | 1.0e-14 | -0.0000637288 | -6.3728799999999999e-05 | 0 | 0 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | Fist/regtest-4/nh3_bfgs.inp | ||
| Fist/regtest-4/nh3_bfgs_r.inp | 7 | 1.0e-14 | -0.0000637306 | -6.3730600000000003e-05 | 0 | 0 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | Fist/regtest-4/nh3_bfgs_r.inp | ||
| Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | 7 | 1.0e-14 | -0.0061030813 | -0.0061030813000000003 | 0 | 0 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | ||
| Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | 7 | 1.0e-14 | -0.0061030820 | -0.0061030820000000001 | 0 | 0 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | ||
| Fist/regtest-4/pentadiene.inp | 2 | 6.0e-12 | 0.347129306924E-01 | 0.034712930692299998 | 2.88087e-12 | 0 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-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 | 0.347129306923E-01 | 0.347129306923E-01 | Fist/regtest-4/pentadiene.inp | ||
| Fist/regtest-5-vib/N3dye_geoopt.inp | 7 | 1.0e-14 | 0.5616272352 | 0.56162723520000002 | 0 | 0 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | Fist/regtest-5-vib/N3dye_geoopt.inp | ||
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 1503.8296069999999 | 1503.828395 | 3.04955e-06 | 0 | 1503.825259 | 1503.827118 | 1503.832612 | 1503.825857 | 1503.824842 | 1503.829545 | 1503.830036 | 1503.823809 | 1503.828395 | 1503.830542 | 1503.824675 | 1503.831827 | 1503.828154 | 1503.823810 | 1503.824026 | 1503.828579 | 1503.830908 | 1503.828464 | 1503.823835 | 1503.827875 | 1503.830887 | 1503.826075 | 1503.828579 | 1503.829140 | 1503.829275 | 1503.830192 | 1503.827837 | 1503.830433 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp | ||
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 1721.1518249999999 | 1721.1518289999999 | 5.81006e-09 | 0 | 1721.151835 | 1721.151832 | 1721.151819 | 1721.151835 | 1721.151837 | 1721.151827 | 1721.151826 | 1721.151838 | 1721.151829 | 1721.151825 | 1721.151837 | 1721.151821 | 1721.151830 | 1721.151839 | 1721.151838 | 1721.151828 | 1721.151823 | 1721.151829 | 1721.151839 | 1721.151830 | 1721.151823 | 1721.151833 | 1721.151828 | 1721.151827 | 1721.151827 | 1721.151825 | 1721.151830 | 1721.151825 | Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | ||
| Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | 18 | 1.0e-14 | 1434.154489 | 1434.154489 | 0 | 0 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | ||
| Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | 18 | 1.0e-14 | 1720.504999 | 1720.504999 | 0 | 0 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | ||
| Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | 18 | 1.0e-14 | 1434.156631 | 1434.1566310000001 | 0 | 0 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | ||
| Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | 18 | 1.0e-14 | 1720.504985 | 1720.504985 | 0 | 0 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | ||
| Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | 18 | 1.0e-14 | 1720.506967 | 1720.506967 | 0 | 0 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | ||
| Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | 21 | 1.0e-14 | 0.005710 | 0.0057099999999999998 | 0 | 0 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | ||
| Fist/regtest-5-vib/wat_freq.inp | 8 | 1.0e-14 | 1736.710173 | 1736.7101729999999 | 0 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq.inp | ||
| Fist/regtest-5-vib/wat_freq_freeze.inp | 8 | 1.0e-14 | -37.593284 | -37.593283999999997 | 0 | 0 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | Fist/regtest-5-vib/wat_freq_freeze.inp | ||
| Fist/regtest-5-vib/wat_freq_norot.inp | 8 | 1.0e-14 | 1736.710173 | 1736.7101729999999 | 0 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 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 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.325146 | 0.187611 | 3370.329819 | 3370.329819 | Fist/regtest-5-vib/wat_mode_sel.inp | |||
| Fist/regtest-5-vib/wat_mode_sel_range.inp | 18 | 7.0e-08 | 27.685549999999999 | 61.7301 | 27 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 1736.718534 | 0.460988 | 1736.718534 | 7.162315 | 1736.718534 | 1736.718534 | 7.162315 | 7.162315 | 7.162315 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 7.162315 | 7.162315 | 1736.718534 | 27.685550 | 7.162315 | 7.162315 | Fist/regtest-5-vib/wat_mode_sel_range.inp | |||
| Fist/regtest-5/H2O-1-GENPOT-2.inp | 2 | 1.0e-14 | -0.170754712778E-03 | -0.00017075471277799999 | 0 | 0 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | Fist/regtest-5/H2O-1-GENPOT-2.inp |
| Fist/regtest-5/H2O-1-GENPOT.inp | 2 | 1.0e-14 | -0.170754712778E-03 | -0.00017075471277799999 | 0 | 0 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | -0.170754712778E-03 | Fist/regtest-5/H2O-1-GENPOT.inp |
| Fist/regtest-5/H2OFe-5_75.inp | 2 | 1.0e-14 | -0.464085736111E+01 | -4.6408573611100001 | 0 | 0 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | -0.464085736111E+01 | Fist/regtest-5/H2OFe-5_75.inp |
| Fist/regtest-5/I3.inp | 2 | 1.0e-14 | 0.130398739829E+02 | 13.0398739829 | 0 | 0 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | 0.130398739829E+02 | Fist/regtest-5/I3.inp |
| Fist/regtest-5/JAC.inp | 2 | 1.0e-14 | -123.353543684 | -123.353543684 | 0 | 0 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | Fist/regtest-5/JAC.inp |
| Fist/regtest-5/JAC_gen.inp | 2 | 1.0e-14 | -125.33168188099999 | -125.33168188099999 | 0 | 0 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | -0.125331681881E+03 | Fist/regtest-5/JAC_gen.inp |
| Fist/regtest-5/JAC_us.inp | 2 | 2.0e-11 | -123.302841454 | -123.302841454 | 0 | 0 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | -0.123302841454E+03 | Fist/regtest-5/JAC_us.inp |
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.10945072437 | 0.109450724368 | 1.8273e-11 | 0 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724367E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724368E+00 | 0.109450724368E+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 | 0.109450724367E+00 | 0.109450724368E+00 | 0.109450724368E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | Fist/regtest-5/arginine.inp |
| Fist/regtest-5/arginine0.inp | 2 | 3.0e-11 | 0.115267385339E+00 | 0.11526738533899999 | 0 | 0 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | Fist/regtest-5/arginine0.inp |
| Fist/regtest-5/arginine_crossC.inp | 2 | 3.0e-11 | 0.115267385339E+00 | 0.11526738533899999 | 0 | 0 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | 0.115267385339E+00 | Fist/regtest-5/arginine_crossC.inp |
| Fist/regtest-5/argon_GENPOT.inp | 2 | 1.0e-14 | -0.211229954170E+00 | -0.21122995417000001 | 0 | 0 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | -0.211229954170E+00 | Fist/regtest-5/argon_GENPOT.inp |
| Fist/regtest-5/argon_GENPOT_fcc-ql.inp | 2 | 1.0e-14 | 0.737253314905E+00 | 0.73725331490500001 | 0 | 0 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | 0.737253314905E+00 | Fist/regtest-5/argon_GENPOT_fcc-ql.inp |
| Fist/regtest-5/liquid.inp | 2 | 1.0e-14 | -0.857747949868E+02 | -85.774794986800003 | 0 | 0 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | -0.857747949868E+02 | Fist/regtest-5/liquid.inp |
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.21873884825500001 | 0.21873884825500001 | 5.486e-11 | 0 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848243E+00 | 0.218738848243E+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 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | Fist/regtest-5/phenobenz.inp |
| Fist/regtest-5/wat125.inp | 2 | 1.0e-14 | -0.201482786158E+01 | -2.0148278615800002 | 0 | 0 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | -0.201482786158E+01 | Fist/regtest-5/wat125.inp |
| Fist/regtest-5/wat125_Tanneal.inp | 70 | 1.0e-02 | 125.767 | 125.767 | 0 | 0 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | 125.767 | Fist/regtest-5/wat125_Tanneal.inp |
| Fist/regtest-5/wat125_Tanneal_restart.inp | 70 | 1.0e-02 | 443.013 | 443.01299999999998 | 0 | 0 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | 443.013 | Fist/regtest-5/wat125_Tanneal_restart.inp |
| Fist/regtest-5/water_reord.inp | 2 | 1.0e-14 | 0.183700943310E-02 | 0.0018370094331 | 0 | 0 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | 0.183700943310E-02 | Fist/regtest-5/water_reord.inp |
| Fist/regtest-5/water_tip4p.inp | 2 | 1.0e-14 | -0.111390529409E-01 | -0.0111390529409 | 0 | 0 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | -0.111390529409E-01 | Fist/regtest-5/water_tip4p.inp |
| Fist/regtest-6/C_tersoff.inp | 2 | 1.0e-14 | -0.971545611681E+02 | -97.154561168100003 | 0 | 0 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | -0.971545611681E+02 | Fist/regtest-6/C_tersoff.inp |
| Fist/regtest-6/H2O-32_PME_distr.inp | 2 | 1.0e-14 | -0.611544181350E+00 | -0.61154418134999999 | 0 | 0 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | -0.611544181350E+00 | Fist/regtest-6/H2O-32_PME_distr.inp |
| Fist/regtest-6/JAC_distr.inp | 2 | 1.0e-14 | -123.353543684 | -123.353543684 | 0 | 0 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | -0.123353543684E+03 | Fist/regtest-6/JAC_distr.inp |
| Fist/regtest-6/NaCl_fe.inp | 2 | 1.0e-14 | 0.127003379061E+01 | 1.2700337906100001 | 0 | 0 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | 0.127003379061E+01 | Fist/regtest-6/NaCl_fe.inp |
| Fist/regtest-6/SiH_tersoff.inp | 2 | 1.0e-14 | -0.343343965527E+01 | -3.4334396552699999 | 0 | 0 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | -0.343343965527E+01 | Fist/regtest-6/SiH_tersoff.inp |
| Fist/regtest-6/Si_tersoff.inp | 2 | 1.0e-14 | -0.441068723056E+01 | -4.4106872305599998 | 0 | 0 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | Fist/regtest-6/Si_tersoff.inp |
| Fist/regtest-6/Si_tersoff_2.inp | 2 | 1.0e-14 | -0.168775130786E+01 | -1.6877513078599999 | 0 | 0 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | -0.168775130786E+01 | Fist/regtest-6/Si_tersoff_2.inp |
| Fist/regtest-6/Si_tersoff_3.inp | 2 | 1.0e-14 | -0.759727944846E+01 | -7.5972794484600001 | 0 | 0 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | -0.759727944846E+01 | Fist/regtest-6/Si_tersoff_3.inp |
| Fist/regtest-6/Si_tersoff_rcut.inp | 2 | 1.0e-14 | -0.441068723056E+01 | -4.4106872305599998 | 0 | 0 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | -0.441068723056E+01 | Fist/regtest-6/Si_tersoff_rcut.inp |
| Fist/regtest-6/argon_ext.inp | 2 | 1.0e-14 | 0.184419373617E-01 | 0.018441937361699998 | 0 | 0 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | 0.184419373617E-01 | Fist/regtest-6/argon_ext.inp |
| Fist/regtest-6/cf_genpot.inp | 2 | 1.0e-14 | -0.437747928494E+00 | -0.43774792849400002 | 0 | 0 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | -0.437747928494E+00 | Fist/regtest-6/cf_genpot.inp |
| Fist/regtest-6/cubane_0.inp | 7 | 1.0e-14 | 0.1143720633 | 0.11437206329999999 | 0 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_0.inp |
| Fist/regtest-6/cubane_15.inp | 7 | 1.0e-14 | 0.1143720633 | 0.11437206329999999 | 0 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_15.inp |
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 0.0064656266809200004 | 0.00646562668341 | 4.16046e-10 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668346E-02 | 0.646562668346E-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 | 0.646562668341E-02 | 0.646562668346E-02 | 0.646562668346E-02 | 0.646562668072E-02 | 0.646562668072E-02 | 0.646562668092E-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 | 0.176743868466E-01 | 0.176743868466E-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 | 0.176743868469E-01 | 0.176743868466E-01 | 0.176743868466E-01 | 0.176743868472E-01 | 0.176743868467E-01 | 0.176743868470E-01 | Fist/regtest-6/ethene_colv2_g.inp |
| Fist/regtest-6/extern_pot-test-01.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-01.inp |
| Fist/regtest-6/extern_pot-test-02.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-02.inp |
| Fist/regtest-6/extern_pot-test-03.inp | 2 | 1.0e-14 | -0.237349831229E+01 | -2.3734983122900002 | 0 | 0 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | -0.237349831229E+01 | Fist/regtest-6/extern_pot-test-03.inp |
| Fist/regtest-6/nh3-meta-1_g.inp | 2 | 1.0e-14 | 0.110355972496E+00 | 0.110355972496 | 0 | 0 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | 0.110355972496E+00 | Fist/regtest-6/nh3-meta-1_g.inp |
| Fist/regtest-6/siepmann_sprik_H3O.inp | 2 | 1.0e-14 | -0.559829150856E-01 | -0.0559829150856 | 0 | 0 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | -0.559829150856E-01 | Fist/regtest-6/siepmann_sprik_H3O.inp |
| Fist/regtest-6/siepmann_sprik_O.inp | 2 | 1.0e-14 | -0.576203680700E-01 | -0.057620368069999997 | 0 | 0 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | -0.576203680700E-01 | Fist/regtest-6/siepmann_sprik_O.inp |
| Fist/regtest-6/siepmann_sprik_OH.inp | 2 | 1.0e-14 | -0.075739572366600005 | -0.075739572366600005 | 0 | 0 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | -0.757395723666E-01 | Fist/regtest-6/siepmann_sprik_OH.inp |
| Fist/regtest-6/siepmann_sprik_fcc.inp | 2 | 1.0e-14 | -0.561022623398E-02 | -0.0056102262339799997 | 0 | 0 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | -0.561022623398E-02 | Fist/regtest-6/siepmann_sprik_fcc.inp |
| Fist/regtest-6/siepmann_sprik_top.inp | 2 | 1.0e-14 | -0.138487875314E-01 | -0.0138487875314 | 0 | 0 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | -0.138487875314E-01 | Fist/regtest-6/siepmann_sprik_top.inp |
| Fist/regtest-6/uo2_buckmorse_nve.inp | 2 | 1.0e-14 | -0.507683890563E+02 | -50.768389056300002 | 0 | 0 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | -0.507683890563E+02 | Fist/regtest-6/uo2_buckmorse_nve.inp |
| Fist/regtest-6/water_3_ddist.inp | 2 | 1.0e-14 | 0.124331490580E-01 | 0.012433149058 | 0 | 0 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | Fist/regtest-6/water_3_ddist.inp |
| Fist/regtest-6/water_3_ddist_g.inp | 2 | 1.0e-14 | 0.124331490580E-01 | 0.012433149058 | 0 | 0 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | 0.124331490580E-01 | Fist/regtest-6/water_3_ddist_g.inp |
| Fist/regtest-6/water_3_dist_centers.inp | 2 | 1.0e-14 | 0.123695356882E-03 | 0.000123695356882 | 0 | 0 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | 0.123695356882E-03 | Fist/regtest-6/water_3_dist_centers.inp |
| Fist/regtest-6/water_3_dist_centers2.inp | 2 | 1.0e-14 | 0.111776817045E-02 | 0.0011177681704499999 | 0 | 0 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | 0.111776817045E-02 | Fist/regtest-6/water_3_dist_centers2.inp |
| Fist/regtest-6/water_3_dist_centers3.inp | 2 | 1.0e-14 | 0.396688628991E-02 | 0.0039668862899099998 | 0 | 0 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | 0.396688628991E-02 | Fist/regtest-6/water_3_dist_centers3.inp |
| Fist/regtest-6/water_3_dist_g.inp | 2 | 1.0e-14 | -0.146090953012E-03 | -0.000146090953012 | 0 | 0 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | -0.146090953012E-03 | Fist/regtest-6/water_3_dist_g.inp |
| Fist/regtest-6/water_3_dist_xyz.inp | 2 | 1.0e-14 | 0.367836190353E-03 | 0.00036783619035299998 | 0 | 0 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | 0.367836190353E-03 | Fist/regtest-6/water_3_dist_xyz.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user.inp | 47 | 1.0e-14 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | Fist/regtest-7-1/UO2-2x2x2-conn_user.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | 2 | 1.0e-14 | -0.774510363915E+02 | -77.451036391499997 | 0 | 0 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | -0.774510363915E+02 | 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 | -77.461096471996456 | -77.461096471996299 | -77.461096471996385 | -77.461096471996356 | -77.461096471996370 | -77.461096471996342 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996399 | -77.461096471996299 | -77.461096471996470 | -77.461096471996512 | -77.461096471996342 | -77.461096471996356 | -77.461096471996342 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996356 | -77.461096471996342 | -77.461096471996470 | -77.461096471995660 | -77.461096471996356 | -77.461096471996299 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | -77.461096471996356 | -77.461096471996356 | 9.72327e-15 | 0 | -77.461096471996342 | -77.461096471996413 | -77.461096471996299 | -77.461096471996385 | -77.461096471996356 | -77.461096471996370 | -77.461096471996342 | -77.461096471995603 | -77.461096471995617 | -77.461096471996385 | -77.461096471996385 | -77.461096471995702 | -77.461096471996413 | -77.461096471996299 | -77.461096471996470 | -77.461096471996512 | -77.461096471996342 | -77.461096471996356 | -77.461096471996314 | -77.461096471996385 | -77.461096471996385 | -77.461096471996427 | -77.461096471996385 | -77.461096471996385 | -77.461096471996356 | -77.461096471996342 | -77.461096471996470 | -77.461096471995660 | -77.461096471996356 | -77.461096471996314 | 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 | 1.65112e-15 | 0 | -77.461096471996385 | -77.461096471996413 | -77.461096471996399 | -77.461096471996385 | -77.461096471996385 | -77.461096471996441 | -77.461096471996399 | -77.461096471996399 | -77.461096471996356 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996385 | -77.461096471996470 | -77.461096471996512 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996328 | -77.461096471996271 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | -77.461096471996257 | -77.461096471996271 | 8.07215e-15 | 0 | -77.461096471996242 | -77.461096471996399 | -77.461096471996257 | -77.461096471996385 | -77.461096471996242 | -77.461096471996342 | -77.461096471996271 | -77.461096471995674 | -77.461096471995688 | -77.461096471996385 | -77.461096471996385 | -77.461096471995816 | -77.461096471996498 | -77.461096471996257 | -77.461096471996470 | -77.461096471996456 | -77.461096471996242 | -77.461096471996242 | -77.461096471996271 | -77.461096471996385 | -77.461096471996385 | -77.461096471996456 | -77.461096471996385 | -77.461096471996385 | -77.461096471996242 | -77.461096471996242 | -77.461096471996470 | -77.461096471995646 | -77.461096471996271 | -77.461096471996228 | Fist/regtest-7-1/UO2-2x2x2-coord-3.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | 11 | 4.0e-14 | -77.461096482422832 | -77.461096482422832 | 3.2839e-14 | 0 | -77.461096482422874 | -77.461096482420359 | -77.461096482422832 | -77.461096482420359 | -77.461096482422874 | -77.461096482420373 | -77.461096482422832 | -77.461096482423628 | -77.461096482423628 | -77.461096482420359 | -77.461096482420359 | -77.461096482424040 | -77.461096482420373 | -77.461096482422832 | -77.461096482420359 | -77.461096482420288 | -77.461096482422874 | -77.461096482422874 | -77.461096482422832 | -77.461096482420359 | -77.461096482420359 | -77.461096482420388 | -77.461096482420359 | -77.461096482420388 | -77.461096482422874 | -77.461096482422874 | -77.461096482420359 | -77.461096482424367 | -77.461096482422832 | -77.461096482422846 | 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 | 3.95645e-13 | 0 | -948.240950199979125 | -948.240950200402949 | -948.240950199948202 | -948.240950200039151 | -948.240950199934559 | -948.240950200249699 | -948.240950199972758 | -948.240950200003226 | -948.240950199992085 | -948.240950200304269 | -948.240950200266980 | -948.240950200027783 | -948.240950200211046 | -948.240950200045972 | -948.240950200092357 | -948.240950200180123 | -948.240950199964118 | -948.240950199912731 | -948.240950199988902 | -948.240950200181487 | -948.240950200184898 | -948.240950200253110 | -948.240950200019142 | -948.240950200216730 | -948.240950199912731 | -948.240950200049383 | -948.240950199948998 | -948.240950199950930 | -948.240950199964118 | -948.240950200003226 | Fist/regtest-7-1/UO2-4x4x4-autofit.inp |
| Fist/regtest-7-1/UO2-4x4x4-core-forces.inp | 43 | 1.0e-14 | 0 | 0 | 0 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 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 | 3.68803 | 14 | 0.0000024743 | 0.0000137318 | 0.0000022197 | 0.0000136758 | 0.0000024554 | 0.0000134411 | 0.0000024645 | 0.0000028466 | 0.0000027251 | 0.0000137319 | 0.0000137226 | 0.0000029708 | 0.0000134785 | 0.0000022292 | 0.0000137226 | 0.0000139272 | 0.0000024743 | 0.0000024625 | 0.0000023665 | 0.0000137319 | 0.0000137063 | 0.0000137064 | 0.0000137319 | 0.0000138001 | 0.0000024625 | 0.0000024720 | 0.0000137250 | 0.0000048105 | 0.0000025126 | 0.0000024085 | Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp |
| Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp | 44 | 1.0e-14 | 0 | 0 | 0 | 0 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp |
| Fist/regtest-7-1/uo2_nvt-1.inp | 2 | 1.0e-14 | -0.148187064345E+02 | -14.818706434499999 | 0 | 0 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | -0.148187064345E+02 | Fist/regtest-7-1/uo2_nvt-1.inp |
| Fist/regtest-7-1/uo2_nvt.inp | 2 | 1.0e-14 | -0.148123953364E+02 | -14.8123953364 | 0 | 0 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | -0.148123953364E+02 | Fist/regtest-7-1/uo2_nvt.inp |
| Fist/regtest-7-1/uo2_nvt_0.inp | 2 | 1.0e-14 | -0.400382176035E+00 | -0.40038217603499998 | 0 | 0 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | -0.400382176035E+00 | Fist/regtest-7-1/uo2_nvt_0.inp |
| Fist/regtest-7-1/uo2_nvt_1.inp | 2 | 1.0e-14 | -0.709095213213E+01 | -7.09095213213 | 0 | 0 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | -0.709095213213E+01 | Fist/regtest-7-1/uo2_nvt_1.inp |
| Fist/regtest-7-1/uo2_nvt_2.inp | 2 | 1.0e-14 | -0.708697516574E+01 | -7.0869751657400002 | 0 | 0 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | -0.708697516574E+01 | Fist/regtest-7-1/uo2_nvt_2.inp |
| Fist/regtest-7-1/uo2_nvt_3.inp | 2 | 1.0e-14 | -0.707933127356E+01 | -7.0793312735600002 | 0 | 0 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | -0.707933127356E+01 | Fist/regtest-7-1/uo2_nvt_3.inp |
| Fist/regtest-7-1/uo2_nvt_4.inp | 2 | 1.0e-14 | -0.708325654905E+01 | -7.0832565490499997 | 0 | 0 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | -0.708325654905E+01 | Fist/regtest-7-1/uo2_nvt_4.inp |
| Fist/regtest-7-1/uo2_shell_npe_1.inp | 2 | 1.0e-14 | -0.118520483143E+03 | -118.52048314300001 | 0 | 0 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | -0.118520483143E+03 | Fist/regtest-7-1/uo2_shell_npe_1.inp |
| Fist/regtest-7-1/uo2_shell_npe_2.inp | 2 | 1.0e-14 | -0.118483192177E+03 | -118.48319217700001 | 0 | 0 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | -0.118483192177E+03 | Fist/regtest-7-1/uo2_shell_npe_2.inp |
| Fist/regtest-7-1/uo2_shell_npe_2res.inp | 2 | 1.0e-14 | -0.118447611436E+03 | -118.447611436 | 0 | 0 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | -0.118447611436E+03 | Fist/regtest-7-1/uo2_shell_npe_2res.inp |
| Fist/regtest-7-1/uo2_shell_npe_3.inp | 2 | 1.0e-14 | -0.118512674801E+03 | -118.512674801 | 0 | 0 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | -0.118512674801E+03 | Fist/regtest-7-1/uo2_shell_npe_3.inp |
| Fist/regtest-7-1/uo2_shell_npe_4.inp | 2 | 1.0e-14 | -0.118512945670E+03 | -118.51294566999999 | 0 | 0 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | -0.118512945670E+03 | Fist/regtest-7-1/uo2_shell_npe_4.inp |
| Fist/regtest-7-1/uo2_shell_npe_5.inp | 2 | 1.0e-14 | -0.118481755547E+03 | -118.48175554700001 | 0 | 0 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | -0.118481755547E+03 | Fist/regtest-7-1/uo2_shell_npe_5.inp |
| Fist/regtest-7-1/uo2_shell_npe_6.inp | 2 | 1.0e-14 | -0.118483273824E+03 | -118.48327382399999 | 0 | 0 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | -0.118483273824E+03 | Fist/regtest-7-1/uo2_shell_npe_6.inp |
| Fist/regtest-7-1/uo2_shell_npt300.inp | 2 | 1.0e-14 | -0.118480543474E+03 | -118.480543474 | 0 | 0 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | -0.118480543474E+03 | Fist/regtest-7-1/uo2_shell_npt300.inp |
| Fist/regtest-7-1/uo2_shell_npt_dsc.inp | 2 | 1.0e-14 | -0.118068236454E+03 | -118.068236454 | 0 | 0 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | -0.118068236454E+03 | Fist/regtest-7-1/uo2_shell_npt_dsc.inp |
| Fist/regtest-7-1/uo2_shell_npt_msd.inp | 2 | 1.0e-14 | -0.118500766505E+03 | -118.500766505 | 0 | 0 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | -0.118500766505E+03 | Fist/regtest-7-1/uo2_shell_npt_msd.inp |
| Fist/regtest-7-1/uo2_shell_npt_vdt.inp | 2 | 1.0e-14 | -0.118264970082E+03 | -118.264970082 | 0 | 0 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | -0.118264970082E+03 | Fist/regtest-7-1/uo2_shell_npt_vdt.inp |
| Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp | 2 | 1.0e-14 | -0.117998080269E+03 | -117.998080269 | 0 | 0 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | -0.117998080269E+03 | Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp |
| Fist/regtest-7-1/uo2_shell_npti.inp | 2 | 1.0e-14 | -0.118479980258E+03 | -118.479980258 | 0 | 0 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | -0.118479980258E+03 | Fist/regtest-7-1/uo2_shell_npti.inp |
| Fist/regtest-7-1/uo2_shell_npti_b.inp | 2 | 1.0e-14 | -0.118474601750E+03 | -118.47460175000001 | 0 | 0 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | -0.118474601750E+03 | Fist/regtest-7-1/uo2_shell_npti_b.inp |
| Fist/regtest-7-1/uo2_shell_nve.inp | 2 | 1.0e-14 | -0.118520798627E+03 | -118.520798627 | 0 | 0 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | -0.118520798627E+03 | Fist/regtest-7-1/uo2_shell_nve.inp |
| Fist/regtest-7-1/uo2_shell_nve_cascade.inp | 2 | 1.0e-14 | -0.118497693908E+03 | -118.497693908 | 0 | 0 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | -0.118497693908E+03 | Fist/regtest-7-1/uo2_shell_nve_cascade.inp |
| Fist/regtest-7-1/uo2_shell_nve_dsc.inp | 2 | 1.0e-14 | -0.117674397581E+03 | -117.67439758099999 | 0 | 0 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | -0.117674397581E+03 | Fist/regtest-7-1/uo2_shell_nve_dsc.inp |
| Fist/regtest-7-1/uo2_shell_nve_r.inp | 2 | 1.0e-14 | -0.118527186788E+03 | -118.52718678799999 | 0 | 0 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | -0.118527186788E+03 | Fist/regtest-7-1/uo2_shell_nve_r.inp |
| Fist/regtest-7-1/uo2_shell_nve_shnose.inp | 2 | 1.0e-14 | -0.118486599707E+03 | -118.486599707 | 0 | 0 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | -0.118486599707E+03 | Fist/regtest-7-1/uo2_shell_nve_shnose.inp |
| Fist/regtest-7-1/uo2_shell_nve_vdt.inp | 2 | 1.0e-14 | -0.118528714746E+03 | -118.52871474600001 | 0 | 0 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | -0.118528714746E+03 | Fist/regtest-7-1/uo2_shell_nve_vdt.inp |
| Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp | 2 | 1.0e-14 | -0.118525319398E+03 | -118.52531939799999 | 0 | 0 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | -0.118525319398E+03 | Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp |
| Fist/regtest-7-1/uo2_shell_nve_zbl.inp | 2 | 1.0e-14 | -0.118482304333E+03 | -118.482304333 | 0 | 0 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | -0.118482304333E+03 | Fist/regtest-7-1/uo2_shell_nve_zbl.inp |
| Fist/regtest-7-1/uo2_shell_nvt.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | Fist/regtest-7-1/uo2_shell_nvt.inp |
| Fist/regtest-7-1/uo2_shell_nvt_res.inp | 2 | 1.0e-14 | -0.118452233677E+03 | -118.452233677 | 0 | 0 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | -0.118452233677E+03 | Fist/regtest-7-1/uo2_shell_nvt_res.inp |
| Fist/regtest-7-1/uo2_shell_nvt_res_2.inp | 2 | 1.0e-14 | -0.118456366184E+03 | -118.456366184 | 0 | 0 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | -0.118456366184E+03 | Fist/regtest-7-1/uo2_shell_nvt_res_2.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp | 2 | 1.0e-14 | -0.118475372005E+03 | -118.475372005 | 0 | 0 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | -0.118475372005E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp | 2 | 1.0e-14 | -0.118490839488E+03 | -118.49083948800001 | 0 | 0 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp | 2 | 1.0e-14 | -0.118434129293E+03 | -118.434129293 | 0 | 0 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | -0.118434129293E+03 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose.inp | 2 | 1.0e-14 | -0.118490839488E+03 | -118.49083948800001 | 0 | 0 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | -0.118490839488E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp | 2 | 1.0e-14 | -0.118480159371E+03 | -118.480159371 | 0 | 0 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | -0.118480159371E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp | 2 | 1.0e-14 | -0.118482609833E+03 | -118.482609833 | 0 | 0 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | -0.118482609833E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp | 2 | 1.0e-14 | -0.118456979583E+03 | -118.45697958300001 | 0 | 0 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | -0.118456979583E+03 | 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 | -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 | -0.118439337147E+03 | -0.118439337147E+03 | Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp |
| Fist/regtest-7-1/uo2_shell_nvt_tkind.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | Fist/regtest-7-1/uo2_shell_nvt_tkind.inp |
| Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp | 2 | 1.0e-14 | -0.118491617892E+03 | -118.49161789199999 | 0 | 0 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | -0.118491617892E+03 | 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 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549223 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549223 | -77.451036391549223 | -77.451036391549238 | -77.451036391549280 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549252 | -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 | -77.426819124310754 | -77.426819124310697 | -77.426819124310654 | -77.426819124310725 | -77.426819124310754 | -77.426819124310697 | -77.426819124310711 | -77.426819124310683 | -77.426819124310668 | -77.426819124310668 | -77.426819124310697 | -77.426819124310740 | -77.426819124310711 | -77.426819124310668 | -77.426819124310740 | -77.426819124310725 | -77.426819124310725 | -77.426819124310697 | -77.426819124310668 | -77.426819124310668 | -77.426819124310754 | -77.426819124310654 | -77.426819124310754 | -77.426819124310725 | -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 | -77.401272663672401 | 1.2852e-15 | 0 | -77.401272663672373 | -77.401272663672401 | -77.401272663672373 | -77.401272663672458 | -77.401272663672387 | -77.401272663672401 | -77.401272663672373 | -77.401272663672344 | -77.401272663672358 | -77.401272663672458 | -77.401272663672472 | -77.401272663672330 | -77.401272663672401 | -77.401272663672373 | -77.401272663672458 | -77.401272663672401 | -77.401272663672373 | -77.401272663672373 | -77.401272663672373 | -77.401272663672458 | -77.401272663672501 | -77.401272663672444 | -77.401272663672472 | -77.401272663672430 | -77.401272663672373 | -77.401272663672373 | -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 | -77.384190547742023 | 2.93824e-15 | 0 | -77.384190547741795 | -77.384190547742023 | -77.384190547741824 | -77.384190547742051 | -77.384190547741795 | -77.384190547742051 | -77.384190547741809 | -77.384190547741852 | -77.384190547741866 | -77.384190547742037 | -77.384190547742051 | -77.384190547741852 | -77.384190547742023 | -77.384190547741824 | -77.384190547742051 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -77.384190547741809 | -77.384190547742037 | -77.384190547742037 | -77.384190547742023 | -77.384190547742037 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -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 | -118.49604932833341 | 2.39854e-15 | 0 | -118.496049328333186 | -118.496049328333470 | -118.496049328333186 | -118.496049328333413 | -118.496049328333299 | -118.496049328333470 | -118.496049328333243 | -118.496049328333299 | -118.496049328333299 | -118.496049328333470 | -118.496049328333470 | -118.496049328333214 | -118.496049328333527 | -118.496049328333129 | -118.496049328333413 | -118.496049328333527 | -118.496049328333243 | -118.496049328333214 | -118.496049328333214 | -118.496049328333413 | -118.496049328333498 | -118.496049328333498 | -118.496049328333413 | -118.496049328333555 | -118.496049328333214 | -118.496049328333271 | -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 | -118.46682692883977 | 1.19956e-15 | 0 | -118.466826928839851 | -118.466826928839822 | -118.466826928839907 | -118.466826928839765 | -118.466826928839879 | -118.466826928839708 | -118.466826928839879 | -118.466826928839737 | -118.466826928839794 | -118.466826928839708 | -118.466826928839652 | -118.466826928839680 | -118.466826928839765 | -118.466826928839822 | -118.466826928839652 | -118.466826928839822 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839765 | -118.466826928839765 | -118.466826928839765 | -118.466826928839765 | -118.466826928839765 | -118.466826928839907 | -118.466826928839851 | -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 | -118.43666446169937 | 2.87969e-15 | 0 | -118.436664461699593 | -118.436664461699252 | -118.436664461699593 | -118.436664461699365 | -118.436664461699593 | -118.436664461699252 | -118.436664461699593 | -118.436664461699536 | -118.436664461699507 | -118.436664461699365 | -118.436664461699337 | -118.436664461699479 | -118.436664461699337 | -118.436664461699479 | -118.436664461699365 | -118.436664461699337 | -118.436664461699706 | -118.436664461699564 | -118.436664461699564 | -118.436664461699309 | -118.436664461699280 | -118.436664461699223 | -118.436664461699309 | -118.436664461699337 | -118.436664461699564 | -118.436664461699564 | -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 | -118.41991618493493 | 1.08004e-15 | 0 | -118.419916184934948 | -118.419916184934806 | -118.419916184935005 | -118.419916184934806 | -118.419916184935062 | -118.419916184934920 | -118.419916184935062 | -118.419916184934976 | -118.419916184934976 | -118.419916184934863 | -118.419916184934863 | -118.419916184934948 | -118.419916184934806 | -118.419916184934891 | -118.419916184934806 | -118.419916184934806 | -118.419916184934948 | -118.419916184934962 | -118.419916184935019 | -118.419916184934806 | -118.419916184934934 | -118.419916184934991 | -118.419916184934806 | -118.419916184934877 | -118.419916184934962 | -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 | -118.42118409576369 | 3.51248e-10 | 0 | -118.421184137358750 | -118.421184095763579 | -118.421184137358864 | -118.421184095763579 | -118.421184137358750 | -118.421184095763522 | -118.421184137358921 | -118.421184132658084 | -118.421184132658141 | -118.421184095763635 | -118.421184095763522 | -118.421184131813817 | -118.421184095763351 | -118.421184137358864 | -118.421184095763692 | -118.421184095763351 | -118.421184137358807 | -118.421184137358821 | -118.421184137358878 | -118.421184095763522 | -118.421184095763635 | -118.421184095763579 | -118.421184095763579 | -118.421184095763579 | -118.421184137358821 | -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 | -118.43760091155954 | 4.32537e-10 | 0 | -118.437600962788053 | -118.437600911559315 | -118.437600962788167 | -118.437600911559429 | -118.437600962788053 | -118.437600911559372 | -118.437600962788110 | -118.437600927301844 | -118.437600927301901 | -118.437600911559542 | -118.437600911559485 | -118.437600912721052 | -118.437600911559258 | -118.437600962788053 | -118.437600911559485 | -118.437600911559315 | -118.437600962788110 | -118.437600962788110 | -118.437600962788167 | -118.437600911559429 | -118.437600911559358 | -118.437600911559244 | -118.437600911559429 | -118.437600911559301 | -118.437600962788110 | -118.437600962788153 | -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 | -118.43696966252097 | 3.24738e-09 | 0 | -118.436969918737873 | -118.436969662520738 | -118.436969918737816 | -118.436969662520738 | -118.436969918737930 | -118.436969662520738 | -118.436969918737873 | -118.436970047130501 | -118.436970047130501 | -118.436969662520681 | -118.436969662520710 | -118.436969892952987 | -118.436969662520767 | -118.436969918737645 | -118.436969662520852 | -118.436969662520681 | -118.436969918737987 | -118.436969918737887 | -118.436969918737717 | -118.436969662520795 | -118.436969662520966 | -118.436969662520795 | -118.436969662520795 | -118.436969662520625 | -118.436969918737887 | -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 | -118.44029788929359 | 2.48787e-09 | 0 | -118.440298183958134 | -118.440297889293475 | -118.440298183958134 | -118.440297889293532 | -118.440298183958134 | -118.440297889293419 | -118.440298183958134 | -118.440297934548994 | -118.440297934549051 | -118.440297889293589 | -118.440297889293390 | -118.440297601975146 | -118.440297889293333 | -118.440298183958078 | -118.440297889293532 | -118.440297889293419 | -118.440298183958134 | -118.440298183958163 | -118.440298183958163 | -118.440297889293419 | -118.440297889293447 | -118.440297889293561 | -118.440297889293589 | -118.440297889293561 | -118.440298183958163 | -118.440298183958106 | -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 | -118.49604965305574 | 1.43912e-15 | 0 | -118.496049653055763 | -118.496049653055735 | -118.496049653055707 | -118.496049653055678 | -118.496049653055763 | -118.496049653055792 | -118.496049653055763 | -118.496049653055707 | -118.496049653055735 | -118.496049653055564 | -118.496049653055564 | -118.496049653055707 | -118.496049653055621 | -118.496049653055650 | -118.496049653055735 | -118.496049653055849 | -118.496049653055763 | -118.496049653055792 | -118.496049653055735 | -118.496049653055621 | -118.496049653055763 | -118.496049653055820 | -118.496049653055621 | -118.496049653055707 | -118.496049653055792 | -118.496049653055792 | -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 | 1.19956e-15 | 0 | -118.466826735735538 | -118.466826735735395 | -118.466826735735538 | -118.466826735735424 | -118.466826735735538 | -118.466826735735424 | -118.466826735735481 | -118.466826735735538 | -118.466826735735538 | -118.466826735735339 | -118.466826735735424 | -118.466826735735538 | -118.466826735735367 | -118.466826735735481 | -118.466826735735339 | -118.466826735735623 | -118.466826735735538 | -118.466826735735580 | -118.466826735735580 | -118.466826735735339 | -118.466826735735381 | -118.466826735735495 | -118.466826735735339 | -118.466826735735381 | -118.466826735735580 | -118.466826735735523 | -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 | -118.43666351510609 | 1.43984e-15 | 0 | -118.436663515106090 | -118.436663515106204 | -118.436663515106034 | -118.436663515106147 | -118.436663515105920 | -118.436663515106261 | -118.436663515105920 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106090 | -118.436663515106147 | -118.436663515105920 | -118.436663515106034 | -118.436663515106147 | -118.436663515105977 | -118.436663515106019 | -118.436663515105963 | -118.436663515106147 | -118.436663515105963 | -118.436663515106019 | -118.436663515106090 | -118.436663515106133 | -118.436663515106019 | -118.436663515106019 | -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 | 1.44005e-15 | 0 | -118.419914424522517 | -118.419914424522631 | -118.419914424522574 | -118.419914424522631 | -118.419914424522574 | -118.419914424522744 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522716 | -118.419914424522574 | -118.419914424522716 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522688 | -118.419914424522517 | -118.419914424522517 | -118.419914424522688 | -118.419914424522688 | -118.419914424522574 | -118.419914424522517 | -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 | -77.447361627232709 | 2.0184e-15 | 0 | -77.447361627232752 | -77.447361627232652 | -77.447361627232766 | -77.447361627232681 | -77.447361627232752 | -77.447361627232709 | -77.447361627232780 | -77.447361627232851 | -77.447361627232866 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232667 | -77.447361627232752 | -77.447361627232667 | -77.447361627232667 | -77.447361627232766 | -77.447361627232738 | -77.447361627232794 | -77.447361627232667 | -77.447361627232652 | -77.447361627232652 | -77.447361627232681 | -77.447361627232638 | -77.447361627232738 | -77.447361627232752 | -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 | -77.423550550309685 | 2.93675e-15 | 0 | -77.423550550309457 | -77.423550550309685 | -77.423550550309457 | -77.423550550309713 | -77.423550550309457 | -77.423550550309699 | -77.423550550309457 | -77.423550550309514 | -77.423550550309514 | -77.423550550309770 | -77.423550550309699 | -77.423550550309457 | -77.423550550309770 | -77.423550550309471 | -77.423550550309756 | -77.423550550309741 | -77.423550550309486 | -77.423550550309471 | -77.423550550309471 | -77.423550550309685 | -77.423550550309727 | -77.423550550309713 | -77.423550550309741 | -77.423550550309727 | -77.423550550309471 | -77.423550550309457 | -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 | 2.87823e-15 | 0 | -118.496676418722132 | -118.496676418722330 | -118.496676418722188 | -118.496676418722387 | -118.496676418722075 | -118.496676418722274 | -118.496676418722132 | -118.496676418722188 | -118.496676418722217 | -118.496676418722330 | -118.496676418722274 | -118.496676418722160 | -118.496676418722103 | -118.496676418722245 | -118.496676418722444 | -118.496676418722160 | -118.496676418722132 | -118.496676418722217 | -118.496676418722217 | -118.496676418722558 | -118.496676418722416 | -118.496676418722359 | -118.496676418722501 | -118.496676418722359 | -118.496676418722217 | -118.496676418722103 | -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 | -118.46820095021963 | 3.59865e-15 | 0 | -118.468200950219966 | -118.468200950219625 | -118.468200950219909 | -118.468200950219483 | -118.468200950220023 | -118.468200950219483 | -118.468200950219966 | -118.468200950219767 | -118.468200950219739 | -118.468200950219568 | -118.468200950219511 | -118.468200950219824 | -118.468200950219511 | -118.468200950219966 | -118.468200950219568 | -118.468200950219568 | -118.468200950220023 | -118.468200950220051 | -118.468200950220051 | -118.468200950219398 | -118.468200950219483 | -118.468200950219540 | -118.468200950219455 | -118.468200950219511 | -118.468200950220051 | -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 | -77.451043466455260 | -77.451043466455317 | -77.451043466455218 | -77.451043466455303 | -77.451043466455275 | -77.451043466455317 | -77.451043466455346 | -77.451043466455346 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455218 | -77.451043466455317 | -77.451043466455218 | -77.451043466455246 | -77.451043466455289 | -77.451043466455317 | -77.451043466455303 | -77.451043466455218 | -77.451043466455218 | -77.451043466455289 | -77.451043466455218 | -77.451043466455260 | -77.451043466455317 | -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 | -77.422933585101362 | 1.28484e-15 | 0 | -77.422933585101291 | -77.422933585101376 | -77.422933585101276 | -77.422933585101404 | -77.422933585101305 | -77.422933585101390 | -77.422933585101305 | -77.422933585101390 | -77.422933585101390 | -77.422933585101376 | -77.422933585101362 | -77.422933585101376 | -77.422933585101376 | -77.422933585101305 | -77.422933585101390 | -77.422933585101418 | -77.422933585101319 | -77.422933585101333 | -77.422933585101262 | -77.422933585101376 | -77.422933585101362 | -77.422933585101376 | -77.422933585101362 | -77.422933585101418 | -77.422933585101333 | -77.422933585101262 | -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 | -118.508379553618056 | -118.508379553618369 | -118.508379553618170 | -118.508379553618425 | -118.508379553618056 | -118.508379553618369 | -118.508379553618227 | -118.508379553618227 | -118.508379553618170 | -118.508379553618170 | -118.508379553618170 | -118.508379553618113 | -118.508379553618369 | -118.508379553618227 | -118.508379553618113 | -118.508379553618482 | -118.508379553618411 | -118.508379553618354 | -118.508379553618170 | -118.508379553618212 | -118.508379553618099 | -118.508379553618227 | -118.508379553618042 | -118.508379553618411 | -118.508379553618354 | -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 | -118.50672602046005 | 2.9979e-15 | 0 | -118.506726020459837 | -118.506726020460064 | -118.506726020459780 | -118.506726020460292 | -118.506726020459837 | -118.506726020460121 | -118.506726020459837 | -118.506726020459865 | -118.506726020459894 | -118.506726020460121 | -118.506726020460064 | -118.506726020459865 | -118.506726020460064 | -118.506726020459723 | -118.506726020460349 | -118.506726020460178 | -118.506726020459780 | -118.506726020459766 | -118.506726020459880 | -118.506726020460349 | -118.506726020460221 | -118.506726020460050 | -118.506726020460292 | -118.506726020460121 | -118.506726020459766 | -118.506726020459837 | -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 | -77.451036422535864 | 1.65134e-15 | 0 | -77.451036422535751 | -77.451036422535864 | -77.451036422535751 | -77.451036422535907 | -77.451036422535751 | -77.451036422535907 | -77.451036422535736 | -77.451036422535807 | -77.451036422535807 | -77.451036422535907 | -77.451036422535879 | -77.451036422535793 | -77.451036422535879 | -77.451036422535751 | -77.451036422535893 | -77.451036422535921 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535893 | -77.451036422535893 | -77.451036422535864 | -77.451036422535879 | -77.451036422535935 | -77.451036422535751 | -77.451036422535765 | -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 | 9.17696e-16 | 0 | -77.426818554410275 | -77.426818554410303 | -77.426818554410289 | -77.426818554410232 | -77.426818554410261 | -77.426818554410289 | -77.426818554410261 | -77.426818554410190 | -77.426818554410204 | -77.426818554410247 | -77.426818554410232 | -77.426818554410175 | -77.426818554410247 | -77.426818554410289 | -77.426818554410232 | -77.426818554410247 | -77.426818554410275 | -77.426818554410289 | -77.426818554410275 | -77.426818554410247 | -77.426818554410232 | -77.426818554410247 | -77.426818554410232 | -77.426818554410247 | -77.426818554410289 | -77.426818554410275 | -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 | 1.4688e-15 | 0 | -77.401271299843842 | -77.401271299843870 | -77.401271299843842 | -77.401271299843870 | -77.401271299843827 | -77.401271299843884 | -77.401271299843827 | -77.401271299843799 | -77.401271299843799 | -77.401271299843856 | -77.401271299843842 | -77.401271299843813 | -77.401271299843842 | -77.401271299843813 | -77.401271299843856 | -77.401271299843870 | -77.401271299843813 | -77.401271299843842 | -77.401271299843856 | -77.401271299843870 | -77.401271299843913 | -77.401271299843927 | -77.401271299843842 | -77.401271299843955 | -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 | 9.18201e-16 | 0 | -77.384189078997920 | -77.384189078997821 | -77.384189078997920 | -77.384189078997878 | -77.384189078997920 | -77.384189078997878 | -77.384189078997906 | -77.384189078997892 | -77.384189078997906 | -77.384189078997835 | -77.384189078997835 | -77.384189078997892 | -77.384189078997878 | -77.384189078997920 | -77.384189078997849 | -77.384189078997821 | -77.384189078997920 | -77.384189078997949 | -77.384189078997920 | -77.384189078997892 | -77.384189078997892 | -77.384189078997878 | -77.384189078997892 | -77.384189078997835 | -77.384189078997949 | -77.384189078997920 | -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 | -77.223324647984953 | -77.223324647984953 | -77.223324647985493 | -77.223324647985564 | -77.223324647985550 | -77.223324647985578 | -77.223324647985748 | -77.223324647985748 | -77.223324647987056 | -77.223324647992939 | -77.223324647992996 | -77.223324647992939 | -77.223324647992982 | -77.223324647991376 | -77.223324647991390 | -77.223324647984825 | -77.223324647972419 | -77.223324647972390 | -77.223324647984754 | -77.223324647972433 | -77.223324647972490 | -77.223324647986928 | -77.223324647984782 | -77.223324647972419 | -77.223324648003697 | -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 | 9.1729e-16 | 0 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420288 | -77.461096482420345 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420345 | -77.461096482420359 | -77.461096482420388 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | -77.461096482422946 | -77.461096482420373 | 4.45803e-14 | 0 | -77.461096482423017 | -77.461096482420373 | -77.461096482422960 | -77.461096482420359 | -77.461096482423017 | -77.461096482420373 | -77.461096482422974 | -77.461096482423827 | -77.461096482423827 | -77.461096482420359 | -77.461096482420359 | -77.461096482423628 | -77.461096482420359 | -77.461096482422946 | -77.461096482420359 | -77.461096482420373 | -77.461096482423017 | -77.461096482423017 | -77.461096482422946 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482423017 | -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 | -118.53015882784595 | 6.74994e-14 | 0 | -118.530158827853711 | -118.530158827845327 | -118.530158827853825 | -118.530158827844645 | -118.530158827853882 | -118.530158827845156 | -118.530158827853711 | -118.530158827853029 | -118.530158827853029 | -118.530158827844645 | -118.530158827844645 | -118.530158827852972 | -118.530158827845213 | -118.530158827853711 | -118.530158827844872 | -118.530158827845952 | -118.530158827853597 | -118.530158827853725 | -118.530158827853725 | -118.530158827844701 | -118.530158827844545 | -118.530158827845341 | -118.530158827844645 | -118.530158827845113 | -118.530158827853725 | -118.530158827853953 | -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 | -118.53015882785115 | 4.02838e-14 | 0 | -118.530158827850585 | -118.530158827849192 | -118.530158827852347 | -118.530158827852489 | -118.530158827851153 | -118.530158827853171 | -118.530158827852063 | -118.530158827852063 | -118.530158827852404 | -118.530158827849760 | -118.530158827852091 | -118.530158827851608 | -118.530158827850215 | -118.530158827850016 | -118.530158827849306 | -118.530158827852432 | -118.530158827850698 | -118.530158827846378 | -118.530158827853029 | -118.530158827854819 | -118.530158827848567 | -118.530158827851977 | -118.530158827854763 | -118.530158827850983 | -118.530158827846378 | -118.530158827850670 | -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 | -118.53015882785505 | 5.75483e-15 | 0 | -118.530158827854791 | -118.530158827855217 | -118.530158827854819 | -118.530158827855445 | -118.530158827854819 | -118.530158827855445 | -118.530158827854621 | -118.530158827855530 | -118.530158827855587 | -118.530158827855217 | -118.530158827855217 | -118.530158827855246 | -118.530158827855047 | -118.530158827854706 | -118.530158827854905 | -118.530158827855274 | -118.530158827854905 | -118.530158827854834 | -118.530158827854805 | -118.530158827855729 | -118.530158827855686 | -118.530158827855374 | -118.530158827855217 | -118.530158827854578 | -118.530158827854834 | -118.530158827854862 | -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 | -77.46109643223123 | 4.95336e-15 | 0 | -77.461096432231159 | -77.461096432231273 | -77.461096432231145 | -77.461096432231216 | -77.461096432231159 | -77.461096432231287 | -77.461096432231173 | -77.461096432231315 | -77.461096432231301 | -77.461096432231216 | -77.461096432231230 | -77.461096432231301 | -77.461096432231273 | -77.461096432231145 | -77.461096432231230 | -77.461096432231273 | -77.461096432230846 | -77.461096432231159 | -77.461096432231159 | -77.461096432231230 | -77.461096432231216 | -77.461096432231273 | -77.461096432231230 | -77.461096432231230 | -77.461096432231159 | -77.461096432231173 | -77.461096432231230 | Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | 11 | 1.0e-10 | -77.448416774070523 | -77.448416774070509 | 9.83576e-11 | 0 | -77.448416774070552 | -77.448416774070495 | -77.448416774070509 | -77.448416774070637 | -77.448416774070679 | -77.448416774070779 | -77.448416774070637 | -77.448416774070878 | -77.448416774070878 | -77.448416774070438 | -77.448416774070452 | -77.448416774070864 | -77.448416774070552 | -77.448416774070523 | -77.448416774070424 | -77.448416774070438 | -77.448416774070537 | -77.448416773646642 | -77.448416774070694 | -77.448416766453406 | -77.448416767350039 | -77.448416773141545 | -77.448416766452866 | -77.448416774070509 | -77.448416773646642 | -77.448416774070580 | -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 | -77.448416774068804 | 2.18351e-14 | 0 | -77.448416774069074 | -77.448416774067965 | -77.448416774069045 | -77.448416774067127 | -77.448416774067780 | -77.448416774068562 | -77.448416774068804 | -77.448416774067582 | -77.448416774068619 | -77.448416774069457 | -77.448416774069457 | -77.448416774068761 | -77.448416774068860 | -77.448416774068789 | -77.448416774068875 | -77.448416774067113 | -77.448416774068036 | -77.448416774069059 | -77.448416774068065 | -77.448416774068875 | -77.448416774069202 | -77.448416774068249 | -77.448416774069443 | -77.448416774068832 | -77.448416774069059 | -77.448416774067212 | -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 | -77.448416774070807 | 2.93581e-15 | 0 | -77.448416774070651 | -77.448416774070907 | -77.448416774070637 | -77.448416774070978 | -77.448416774070608 | -77.448416774070836 | -77.448416774070623 | -77.448416774070708 | -77.448416774070694 | -77.448416774071021 | -77.448416774070907 | -77.448416774070793 | -77.448416774070864 | -77.448416774070651 | -77.448416774071006 | -77.448416774070807 | -77.448416774070623 | -77.448416774070580 | -77.448416774070651 | -77.448416774071006 | -77.448416774070964 | -77.448416774070907 | -77.448416774070907 | -77.448416774070878 | -77.448416774070580 | -77.448416774070651 | -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 | -77.447361627232723 | 1.65141e-15 | 0 | -77.447361627232752 | -77.447361627232596 | -77.447361627232766 | -77.447361627232681 | -77.447361627232752 | -77.447361627232723 | -77.447361627232738 | -77.447361627232851 | -77.447361627232851 | -77.447361627232667 | -77.447361627232709 | -77.447361627232851 | -77.447361627232652 | -77.447361627232752 | -77.447361627232667 | -77.447361627232624 | -77.447361627232766 | -77.447361627232738 | -77.447361627232780 | -77.447361627232667 | -77.447361627232652 | -77.447361627232667 | -77.447361627232681 | -77.447361627232667 | -77.447361627232738 | -77.447361627232752 | -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 | 7.19728e-16 | 0 | -118.468476040377197 | -118.468476040377283 | -118.468476040377254 | -118.468476040377169 | -118.468476040377197 | -118.468476040377226 | -118.468476040377141 | -118.468476040377197 | -118.468476040377141 | -118.468476040377169 | -118.468476040377169 | -118.468476040377141 | -118.468476040377283 | -118.468476040377141 | -118.468476040377283 | -118.468476040377283 | -118.468476040377197 | -118.468476040377226 | -118.468476040377169 | -118.468476040377112 | -118.468476040377141 | -118.468476040377141 | -118.468476040377226 | -118.468476040377197 | -118.468476040377226 | -118.468476040377169 | -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 | 1.46881e-15 | 0 | -77.400614122543701 | -77.400614122543715 | -77.400614122543729 | -77.400614122543729 | -77.400614122543729 | -77.400614122543772 | -77.400614122543757 | -77.400614122543686 | -77.400614122543686 | -77.400614122543786 | -77.400614122543701 | -77.400614122543644 | -77.400614122543729 | -77.400614122543715 | -77.400614122543729 | -77.400614122543843 | -77.400614122543715 | -77.400614122543701 | -77.400614122543729 | -77.400614122543729 | -77.400614122543772 | -77.400614122543701 | -77.400614122543715 | -77.400614122543743 | -77.400614122543701 | -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 | -77.45104346645526 | 1.28437e-15 | 0 | -77.451043466455289 | -77.451043466455232 | -77.451043466455317 | -77.451043466455218 | -77.451043466455303 | -77.451043466455246 | -77.451043466455303 | -77.451043466455360 | -77.451043466455346 | -77.451043466455218 | -77.451043466455218 | -77.451043466455346 | -77.451043466455246 | -77.451043466455303 | -77.451043466455218 | -77.451043466455232 | -77.451043466455289 | -77.451043466455317 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455232 | -77.451043466455218 | -77.451043466455260 | -77.451043466455317 | -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 | -118.46179904311504 | 3.119e-15 | 0 | -118.461799043114780 | -118.461799043115036 | -118.461799043114723 | -118.461799043115093 | -118.461799043114752 | -118.461799043115150 | -118.461799043114809 | -118.461799043114723 | -118.461799043114667 | -118.461799043115036 | -118.461799043115064 | -118.461799043114752 | -118.461799043115121 | -118.461799043114695 | -118.461799043115036 | -118.461799043115093 | -118.461799043114723 | -118.461799043114766 | -118.461799043114823 | -118.461799043115150 | -118.461799043115136 | -118.461799043115079 | -118.461799043115150 | -118.461799043115136 | -118.461799043114766 | -118.461799043114766 | -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 | 1.65242e-15 | 0 | -77.400354384089582 | -77.400354384089752 | -77.400354384089553 | -77.400354384089695 | -77.400354384089610 | -77.400354384089724 | -77.400354384089567 | -77.400354384089653 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089667 | -77.400354384089610 | -77.400354384089695 | -77.400354384089781 | -77.400354384089638 | -77.400354384089610 | -77.400354384089553 | -77.400354384089724 | -77.400354384089724 | -77.400354384089795 | -77.400354384089724 | -77.400354384089724 | -77.400354384089610 | -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 | -77.451036391549238 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549280 | -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 | -118.46306679326639 | 1.1996e-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 | -118.463066793266449 | -118.463066793266449 | -118.463066793266336 | -118.463066793266421 | -118.463066793266421 | -118.463066793266449 | -118.463066793266478 | -118.463066793266421 | -118.463066793266449 | -118.463066793266478 | -118.463066793266421 | -118.463066793266364 | -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 | -77.402157165972937 | 1.10159e-15 | 0 | -77.402157165972909 | -77.402157165972937 | -77.402157165972909 | -77.402157165972980 | -77.402157165972937 | -77.402157165972994 | -77.402157165972923 | -77.402157165972866 | -77.402157165972881 | -77.402157165972952 | -77.402157165972937 | -77.402157165972852 | -77.402157165972966 | -77.402157165972881 | -77.402157165972966 | -77.402157165972937 | -77.402157165972909 | -77.402157165972909 | -77.402157165972895 | -77.402157165972994 | -77.402157165972937 | -77.402157165972966 | -77.402157165972994 | -77.402157165972937 | -77.402157165972909 | -77.402157165972895 | -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 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -77.451036391549252 | -77.451036391549167 | -77.451036391549181 | -77.451036391549238 | -77.451036391549223 | -77.451036391549167 | -77.451036391549223 | -77.451036391549223 | -77.451036391549238 | -77.451036391549280 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549280 | -77.451036391549238 | -77.451036391549280 | -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 | -118.46306737391521 | 3.11897e-15 | 0 | -118.463067373915493 | -118.463067373915095 | -118.463067373915493 | -118.463067373915095 | -118.463067373915578 | -118.463067373915095 | -118.463067373915578 | -118.463067373915408 | -118.463067373915521 | -118.463067373915038 | -118.463067373915095 | -118.463067373915464 | -118.463067373915209 | -118.463067373915464 | -118.463067373915010 | -118.463067373915123 | -118.463067373915493 | -118.463067373915521 | -118.463067373915578 | -118.463067373915095 | -118.463067373915095 | -118.463067373915152 | -118.463067373915095 | -118.463067373915209 | -118.463067373915521 | -118.463067373915493 | -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 | -77.402162598499274 | 1.65238e-15 | 0 | -77.402162598499288 | -77.402162598499146 | -77.402162598499302 | -77.402162598499260 | -77.402162598499316 | -77.402162598499203 | -77.402162598499331 | -77.402162598499189 | -77.402162598499217 | -77.402162598499288 | -77.402162598499288 | -77.402162598499217 | -77.402162598499203 | -77.402162598499316 | -77.402162598499260 | -77.402162598499160 | -77.402162598499316 | -77.402162598499345 | -77.402162598499331 | -77.402162598499260 | -77.402162598499274 | -77.402162598499203 | -77.402162598499260 | -77.402162598499245 | -77.402162598499345 | -77.402162598499316 | -77.402162598499288 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | 11 | 1.0e-14 | -118.471207246616927 | -118.47120724661698 | 2.39904e-15 | 0 | -118.471207246616927 | -118.471207246616984 | -118.471207246616871 | -118.471207246617155 | -118.471207246616984 | -118.471207246616927 | -118.471207246616984 | -118.471207246616899 | -118.471207246616899 | -118.471207246617269 | -118.471207246617155 | -118.471207246616871 | -118.471207246616927 | -118.471207246616899 | -118.471207246617098 | -118.471207246616927 | -118.471207246616984 | -118.471207246616970 | -118.471207246616913 | -118.471207246617155 | -118.471207246617254 | -118.471207246617084 | -118.471207246617212 | -118.471207246617027 | -118.471207246616970 | -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 | 0 | 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 | 0.045987 | 0.045987 | 0.045987 | 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 | 0.041076 | 0.041076 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | |||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | 44 | 1.0e-14 | 0.017655 | 0.017655000000000001 | 0 | 0 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | |||
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | 43 | 1.0e-14 | 0.008410 | 0.0084100000000000008 | 0 | 0 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | |||
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | -619.588154772236749 | -619.5881547722347 | 2.47708e-14 | 0 | -619.588154772236749 | -619.588154772229359 | -619.588154772236180 | -619.588154772227767 | -619.588154772235612 | -619.588154772234702 | -619.588154772237544 | -619.588154772237203 | -619.588154772237431 | -619.588154772226403 | -619.588154772227995 | -619.588154772250050 | -619.588154772231519 | -619.588154772236635 | -619.588154772227995 | -619.588154772230382 | -619.588154772235498 | -619.588154772236635 | -619.588154772237317 | -619.588154772226858 | -619.588154772223902 | -619.588154772231746 | -619.588154772226403 | -619.588154772230382 | -619.588154772236635 | -619.588154772236862 | -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 | 1.10124e-15 | 0 | -77.426302152735047 | -77.426302152734991 | -77.426302152735047 | -77.426302152735062 | -77.426302152735033 | -77.426302152735005 | -77.426302152735062 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735047 | -77.426302152735005 | -77.426302152734976 | -77.426302152735047 | -77.426302152735047 | -77.426302152734962 | -77.426302152735047 | -77.426302152735047 | -77.426302152735090 | -77.426302152735062 | -77.426302152735062 | -77.426302152734991 | -77.426302152735047 | -77.426302152734991 | -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 | -77.379440574248079 | 2.20382e-15 | 0 | -77.379440574247923 | -77.379440574248122 | -77.379440574247909 | -77.379440574248093 | -77.379440574247937 | -77.379440574248136 | -77.379440574247923 | -77.379440574247965 | -77.379440574247965 | -77.379440574248079 | -77.379440574248108 | -77.379440574247951 | -77.379440574248122 | -77.379440574247909 | -77.379440574248093 | -77.379440574248093 | -77.379440574247965 | -77.379440574247937 | -77.379440574247937 | -77.379440574248079 | -77.379440574248108 | -77.379440574248150 | -77.379440574248079 | -77.379440574248108 | -77.379440574247937 | -77.379440574247965 | -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 | -77.372160495540044 | 1.28568e-15 | 0 | -77.372160495540030 | -77.372160495540044 | -77.372160495540015 | -77.372160495539958 | -77.372160495540072 | -77.372160495539987 | -77.372160495540058 | -77.372160495540058 | -77.372160495540072 | -77.372160495540015 | -77.372160495540044 | -77.372160495540044 | -77.372160495540086 | -77.372160495540015 | -77.372160495540030 | -77.372160495540129 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540015 | -77.372160495539944 | -77.372160495539973 | -77.372160495540015 | -77.372160495539973 | -77.372160495540058 | -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 | -0.145433971013E+01 | -0.145433971013E+01 | Fist/regtest-8/G87.inp |
| Fist/regtest-8/G87_2.inp | 2 | 1.0e-14 | -0.145433971013E+01 | -1.45433971013 | 0 | 0 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | -0.145433971013E+01 | Fist/regtest-8/G87_2.inp |
| Fist/regtest-8/G96.inp | 2 | 1.0e-14 | -0.136974966200E+01 | -1.369749662 | 0 | 0 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | -0.136974966200E+01 | Fist/regtest-8/G96.inp |
| Fist/regtest-8/G96_ei_scale.inp | 2 | 1.0e-14 | -0.145768067252E+01 | -1.45768067252 | 0 | 0 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | -0.145768067252E+01 | 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 | -0.217671791224E-04 | -0.217671791224E-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 | -0.217671791223E-04 | -0.217671791223E-04 | Fist/regtest-8/water.inp |
| Fist/regtest-8/water_2.inp | 2 | 1.0e-14 | 0.210987116850E-02 | 0.0021098711685000001 | 0 | 0 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 0.210987116850E-02 | 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 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | Fist/regtest-8/water_vel.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR.inp | 2 | 1.0e-14 | -0.599486060226E+00 | -0.59948606022600004 | 0 | 0 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | -0.599486060226E+00 | Fist/regtest-9/H2O-32_NPT_CVSR.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp | 2 | 1.0e-14 | -0.598703932963E+00 | -0.59870393296299995 | 0 | 0 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | -0.598703932963E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp | 2 | 1.0e-14 | -0.609158139561E+00 | -0.60915813956099996 | 0 | 0 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | -0.609158139561E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_R.inp | 2 | 1.0e-14 | -0.603458129778E+00 | -0.60345812977799995 | 0 | 0 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | -0.603458129778E+00 | Fist/regtest-9/H2O-32_NPT_CVSR_R.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp | 2 | 1.0e-14 | -0.606158760439E+00 | -0.60615876043899997 | 0 | 0 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | -0.606158760439E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp | 2 | 1.0e-14 | -0.594494369558E+00 | -0.59449436955799995 | 0 | 0 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | -0.594494369558E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp | 2 | 1.0e-14 | -0.594494370364E+00 | -0.59449437036399999 | 0 | 0 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | -0.594494370364E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp | 2 | 1.0e-14 | -0.441280362084E+00 | -0.44128036208400001 | 0 | 0 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | -0.441280362084E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp | 2 | 1.0e-14 | -0.403115665698E+00 | -0.403115665698 | 0 | 0 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp | 2 | 1.0e-14 | -0.403115665698E+00 | -0.403115665698 | 0 | 0 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | -0.403115665698E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp | 2 | 1.0e-14 | -0.608903932690E+00 | -0.60890393268999998 | 0 | 0 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | -0.608903932690E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp | 2 | 1.0e-14 | -0.606477300601E+00 | -0.60647730060100002 | 0 | 0 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | -0.606477300601E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp | 2 | 1.0e-14 | -0.606477301121E+00 | -0.60647730112099996 | 0 | 0 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | -0.606477301121E+00 | Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp | 11 | 1.0e-14 | -0.041088956064663 | -0.041088956064663 | 0 | 0 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | -0.041088956064663 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp | 11 | 1.0e-14 | -0.047447252649433 | -0.047447252649433003 | 0 | 0 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | -0.047447252649433 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp | 11 | 1.0e-14 | -0.057521492659697 | -0.057521492659696999 | 0 | 0 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | -0.057521492659697 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp | 11 | 1.0e-14 | -0.063879789065085 | -0.063879789065084999 | 0 | 0 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | -0.063879789065085 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp | 11 | 1.0e-14 | -0.025787659679435 | -0.025787659679434999 | 0 | 0 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | -0.025787659679435 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp | 11 | 1.0e-14 | -0.032141340839903 | -0.032141340839902999 | 0 | 0 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | -0.032141340839903 | 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 | -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 | -0.048573877255555 | -0.048573877255555 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp | 11 | 1.0e-14 | -0.023142340851516 | -0.023142340851516001 | 0 | 0 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | -0.023142340851516 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp | 11 | 1.0e-14 | -0.029492689748857 | -0.029492689748857 | 0 | 0 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | -0.029492689748857 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp | 11 | 1.0e-14 | -0.039574877446549 | -0.039574877446549001 | 0 | 0 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | -0.039574877446549 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp | 11 | 1.0e-14 | -0.045925226164509 | -0.045925226164509003 | 0 | 0 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | -0.045925226164509 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp | 11 | 1.0e-14 | -0.023056350669822 | -0.023056350669822 | 0 | 0 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | -0.023056350669822 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp | 11 | 1.0e-14 | -0.029406554051603 | -0.029406554051603001 | 0 | 0 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | -0.029406554051603 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp | 11 | 1.0e-14 | -0.039488887264855 | -0.039488887264854999 | 0 | 0 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | -0.039488887264855 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp | 11 | 1.0e-14 | -0.045839090467255 | -0.045839090467254998 | 0 | 0 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | -0.045839090467255 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp | 11 | 1.0e-14 | -0.027340872855647 | -0.027340872855647 | 0 | 0 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | -0.027340872855647 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp | 11 | 1.0e-14 | -0.031582460516117 | -0.031582460516117003 | 0 | 0 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | -0.031582460516117 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp | 11 | 1.0e-14 | -0.031580322453294 | -0.031580322453294001 | 0 | 0 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | -0.031580322453294 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp | 11 | 1.0e-14 | -0.035821910024322 | -0.035821910024322001 | 0 | 0 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | -0.035821910024322 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp | 11 | 1.0e-14 | -0.012039576470418 | -0.012039576470417999 | 0 | 0 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | -0.012039576470418 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp | 11 | 1.0e-14 | -0.016276548706587 | -0.016276548706586999 | 0 | 0 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | -0.016276548706587 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp | 11 | 1.0e-14 | -0.016279026068066 | -0.016279026068065999 | 0 | 0 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | -0.016279026068066 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp | 11 | 1.0e-14 | -0.020515998214792 | -0.020515998214792001 | 0 | 0 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | -0.020515998214792 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp | 11 | 1.0e-14 | -0.009394257642499 | -0.0093942576424989998 | 0 | 0 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | -0.009394257642499 | 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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | 1.37318e-12 | 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 | -0.000728285693633 | -0.000728285693634 | 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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | 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 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -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 | -0.051399456590101 | -0.051399456590100 | 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 | -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 | 0 | 0 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -0.040180698535281 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -0.014239528328879 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328879 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | 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 | 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 | 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 | 0 | 0 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.195304427242750 | -0.195304427242750 | Fist/regtest-gauss/gc_.gcd.inp |
| Fist/regtest-gauss/gc_.gq_.inp | 11 | 1.0e-14 | -0.240496263356153 | -0.24049626335615301 | 4.15475e-15 | 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 | -0.240496263356153 | -0.240496263356152 | 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 | -0.186788602367862 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | 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 | 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 | -0.186788602367862 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -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 | -35.644084174653564 | 6.379e-15 | 0 | -35.644084174653521 | -35.644084174653692 | -35.644084174653500 | -35.644084174653564 | -35.644084174653528 | -35.644084174653585 | -35.644084174653507 | -35.644084174653486 | -35.644084174653500 | -35.644084174653486 | -35.644084174653528 | -35.644084174653514 | -35.644084174653585 | -35.644084174653472 | -35.644084174653628 | -35.644084174653663 | -35.644084174653536 | -35.644084174653571 | -35.644084174653628 | -35.644084174653713 | -35.644084174653791 | -35.644084174653727 | -35.644084174653713 | -35.644084174653685 | -35.644084174653571 | -35.644084174653479 | -35.644084174653734 | -35.644084174653472 | -35.644084174653543 | -35.644084174653536 | 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 | -35.644084152062049 | 4.00418e-10 | 0 | -35.644084166105984 | -35.644084165781976 | -35.644084152116100 | -35.644084151050613 | -35.644084166334565 | -35.644084152062049 | -35.644084151357717 | -35.644084150932500 | -35.644084152106700 | -35.644084152064977 | -35.644084165808785 | -35.644084151575179 | -35.644084151568826 | -35.644084166211115 | -35.644084151857157 | -35.644084152042169 | -35.644084151066124 | -35.644084152006634 | -35.644084152103190 | -35.644084152124378 | -35.644084164962827 | -35.644084152052045 | -35.644084152021556 | -35.644084152016944 | -35.644084152006634 | -35.644084152123689 | -35.644084151415171 | -35.644084152086378 | -35.644084165928163 | -35.644084151304291 | 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 | -35.644084203938419 | 9.78778e-14 | 0 | -35.644084203937524 | -35.644084203939528 | -35.644084203937638 | -35.644084203938121 | -35.644084203938469 | -35.644084203939116 | -35.644084203938419 | -35.644084203938249 | -35.644084203938483 | -35.644084203935591 | -35.644084203935662 | -35.644084203938419 | -35.644084203939627 | -35.644084203938235 | -35.644084203936984 | -35.644084203936245 | -35.644084203938348 | -35.644084203939080 | -35.644084203938689 | -35.644084203938029 | -35.644084203937894 | -35.644084203938270 | -35.644084203938526 | -35.644084203934931 | -35.644084203939080 | -35.644084203938533 | -35.644084203935634 | -35.644084203938817 | -35.644084203939300 | -35.644084203939173 | 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 | 2.5024e-10 | 0 | -35.644084204959960 | -35.644084204837597 | -35.644084204358279 | -35.644084204915330 | -35.644084203484134 | -35.644084195410088 | -35.644084204937251 | -35.644084195232494 | -35.644084196650397 | -35.644084203532437 | -35.644084195538561 | -35.644084204152080 | -35.644084204609456 | -35.644084203190502 | -35.644084204674598 | -35.644084204085715 | -35.644084204450451 | -35.644084195435497 | -35.644084203818423 | -35.644084204710161 | -35.644084204660764 | -35.644084204970127 | -35.644084204707546 | -35.644084204276005 | -35.644084195435497 | -35.644084203564134 | -35.644084204033035 | -35.644084205175837 | -35.644084199767541 | -35.644084205279292 | 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 | -1210.5629192022109 | 9.08884e-13 | 0 | -1210.562919202424382 | -1210.562919201540581 | -1210.562919202486910 | -1210.562919201553996 | -1210.562919201554223 | -1210.562919203062165 | -1210.562919201694058 | -1210.562919202752710 | -1210.562919202210878 | -1210.562919202561034 | -1210.562919202257262 | -1210.562919201513978 | -1210.562919201561044 | -1210.562919202494413 | -1210.562919202423927 | -1210.562919202145167 | -1210.562919201553541 | -1210.562919202425292 | -1210.562919202300009 | -1210.562919202425292 | -1210.562919201793193 | -1210.562919201260229 | -1210.562919202383000 | -1210.562919202544435 | -1210.562919202425292 | -1210.562919201110617 | -1210.562919201792738 | -1210.562919202544890 | -1210.562919201966906 | -1210.562919201812065 | Fist/regtest-opt/cell_opt_constraint_none.inp |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | -1210.460826328278017 | -1210.4608263284424 | 4.91955e-13 | 0 | -1210.460826328215944 | -1210.460826328069061 | -1210.460826328100211 | -1210.460826328943540 | -1210.460826328303483 | -1210.460826328566327 | -1210.460826328035182 | -1210.460826328286657 | -1210.460826328509029 | -1210.460826329037900 | -1210.460826328293479 | -1210.460826328279836 | -1210.460826328441271 | -1210.460826328447865 | -1210.460826328740040 | -1210.460826328826897 | -1210.460826328453550 | -1210.460826328303938 | -1210.460826328445819 | -1210.460826328278699 | -1210.460826328203211 | -1210.460826328483336 | -1210.460826328453322 | -1210.460826328442408 | -1210.460826328303938 | -1210.460826328943540 | -1210.460826328279836 | -1210.460826328452870 | -1210.460826328518806 | -1210.460826328598614 | Fist/regtest-opt/cell_opt_constraint_xy.inp |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | -1210.524637046745283 | -1210.5246370467464 | 1.81632e-13 | 0 | -1210.524637046745511 | -1210.524637046966291 | -1210.524637046939233 | -1210.524637046745511 | -1210.524637046745511 | -1210.524637046936505 | -1210.524637046903763 | -1210.524637046754378 | -1210.524637046708676 | -1210.524637046746193 | -1210.524637046745283 | -1210.524637046745511 | -1210.524637046928774 | -1210.524637046959242 | -1210.524637046745283 | -1210.524637046950829 | -1210.524637046746420 | -1210.524637046746420 | -1210.524637046944008 | -1210.524637046745511 | -1210.524637046746420 | -1210.524637046948783 | -1210.524637046745738 | -1210.524637046938778 | -1210.524637046746420 | -1210.524637046745738 | -1210.524637046745283 | -1210.524637046745740 | -1210.524637046763473 | -1210.524637046737098 | Fist/regtest-opt/cell_opt_constraint_z.inp |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | -35.644084205321462 | -35.644084205321505 | 4.78425e-15 | 0 | -35.644084205321462 | -35.644084205321448 | -35.644084205321462 | -35.644084205321448 | -35.644084205321548 | -35.644084205321477 | -35.644084205321533 | -35.644084205321512 | -35.644084205321505 | -35.644084205321448 | -35.644084205321441 | -35.644084205321519 | -35.644084205321455 | -35.644084205321462 | -35.644084205321434 | -35.644084205321462 | -35.644084205321626 | -35.644084205321668 | -35.644084205321676 | -35.644084205321505 | -35.644084205321526 | -35.644084205321505 | -35.644084205321484 | -35.644084205321519 | -35.644084205321668 | -35.644084205321583 | -35.644084205321654 | -35.644084205321512 | -35.644084205321562 | -35.644084205321626 | Fist/regtest-opt/cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | -35.644084205340675 | -35.644084205340675 | 6.379e-15 | 0 | -35.644084205340619 | -35.644084205340739 | -35.644084205340647 | -35.644084205340697 | -35.644084205340675 | -35.644084205340633 | -35.644084205340711 | -35.644084205340597 | -35.644084205340590 | -35.644084205340718 | -35.644084205340626 | -35.644084205340583 | -35.644084205340718 | -35.644084205340647 | -35.644084205340590 | -35.644084205340690 | -35.644084205340704 | -35.644084205340732 | -35.644084205340860 | -35.644084205340619 | -35.644084205340747 | -35.644084205340739 | -35.644084205340619 | -35.644084205340903 | -35.644084205340732 | -35.644084205340654 | -35.644084205340619 | -35.644084205340583 | -35.644084205340697 | -35.644084205340675 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 2.0e-14 | -35.644084195146633 | -35.644084195146661 | 8.57178e-15 | 0 | -35.644084195146561 | -35.644084195146597 | -35.644084195146618 | -35.644084195146831 | -35.644084195146640 | -35.644084195146966 | -35.644084195146611 | -35.644084195146633 | -35.644084195146633 | -35.644084195146561 | -35.644084195146633 | -35.644084195146654 | -35.644084195146668 | -35.644084195146654 | -35.644084195146661 | -35.644084195146753 | -35.644084195146611 | -35.644084195146746 | -35.644084195146810 | -35.644084195146789 | -35.644084195146654 | -35.644084195146668 | -35.644084195146682 | -35.644084195146966 | -35.644084195146746 | -35.644084195146625 | -35.644084195146590 | -35.644084195146675 | -35.644084195146760 | -35.644084195146746 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 1.0e-11 | -35.644084204213243 | -35.644084204246546 | 5.94742e-12 | 0 | -35.644084204197767 | -35.644084204190442 | -35.644084204246546 | -35.644084204254213 | -35.644084204265141 | -35.644084204233380 | -35.644084204263230 | -35.644084204237409 | -35.644084204253588 | -35.644084204244429 | -35.644084204255954 | -35.644084204185816 | -35.644084204210870 | -35.644084204053833 | -35.644084204178114 | -35.644084204034556 | -35.644084204263677 | -35.644084204262342 | -35.644084204253197 | -35.644084204209662 | -35.644084204248188 | -35.644084204248152 | -35.644084204253772 | -35.644084204164081 | -35.644084204262342 | -35.644084204260714 | -35.644084204102178 | -35.644084204253126 | -35.644084204174852 | -35.644084204044262 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | -35.644084195558335 | -35.644084187572112 | 6.24556e-10 | 0 | -35.644084196494788 | -35.644084187572112 | -35.644084172846668 | -35.644084191846815 | -35.644084186216624 | -35.644084186645927 | -35.644084200859197 | -35.644084186102695 | -35.644084166525069 | -35.644084185570584 | -35.644084203227585 | -35.644084191882129 | -35.644084189819814 | -35.644084202972572 | -35.644084202311774 | -35.644084193262671 | -35.644084193311961 | -35.644084173439424 | -35.644084165310396 | -35.644084204717657 | -35.644084186040928 | -35.644084183520903 | -35.644084185835048 | -35.644084192687011 | -35.644084173439424 | -35.644084182622706 | -35.644084182385662 | -35.644084199287633 | -35.644084205135947 | -35.644084188436061 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | -129.12247913626771 | -129.12247913682648 | 5.37955e-11 | 0 | -129.122479135993331 | -129.122479142871157 | -129.122479132609101 | -129.122479138985170 | -129.122479136979223 | -129.122479138207211 | -129.122479134332536 | -129.122479130600311 | -129.122479130212696 | -129.122479138538495 | -129.122479139412860 | -129.122479130025368 | -129.122479134459525 | -129.122479136826485 | -129.122479137033025 | -129.122479141537866 | -129.122479136442735 | -129.122479134797857 | -129.122479135702918 | -129.122479140394404 | -129.122479138863980 | -129.122479140424559 | -129.122479141473292 | -129.122479141342751 | -129.122479134797857 | -129.122479133469483 | -129.122479139368068 | -129.122479129880276 | -129.122479134141372 | -129.122479134556471 | Fist/regtest-opt/cell_sym_cubic.inp |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | -129.05206532770148 | -129.05206533147731 | 9.67204e-11 | 0 | -129.052065320037769 | -129.052065330372955 | -129.052065327609171 | -129.052065326491515 | -129.052065326476026 | -129.052065322515546 | -129.052065327173210 | -129.052065327411270 | -129.052065328704202 | -129.052065335778252 | -129.052065340168610 | -129.052065318995346 | -129.052065338800958 | -129.052065324626994 | -129.052065331477309 | -129.052065332840954 | -129.052065331354612 | -129.052065339724038 | -129.052065333042037 | -129.052065332849679 | -129.052065334044073 | -129.052065330267482 | -129.052065331543218 | -129.052065335259101 | -129.052065339724038 | -129.052065334598041 | -129.052065333222885 | -129.052065329307283 | -129.052065326732532 | -129.052065336806891 | Fist/regtest-opt/cell_sym_hexagonal.inp |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | -129.28637033131494 | -129.28637032286292 | 9.65786e-10 | 0 | -129.286370283647670 | -129.286370322862922 | -129.286370321989693 | -129.286370348479807 | -129.286370296075631 | -129.286370340626718 | -129.286370304155213 | -129.286370320054630 | -129.286370316912326 | -129.286370362978573 | -129.286370301738742 | -129.286370198000014 | -129.286370340216422 | -129.286370298227951 | -129.286370355290842 | -129.286370346526297 | -129.286370308650561 | -129.286370340487650 | -129.286370281980226 | -129.286370353596340 | -129.286370344334074 | -129.286370315927172 | -129.286370346389589 | -129.286370369805894 | -129.286370340487650 | -129.286370278971447 | -129.286370311601587 | -129.286370366815703 | -129.286370313660740 | -129.286370334419729 | Fist/regtest-opt/cell_sym_monoclinic.inp |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | -129.23692670296523 | -129.23692670285732 | 8.35034e-13 | 0 | -129.236926702965235 | -129.236926702843988 | -129.236926702899211 | -129.236926702882755 | -129.236926702889178 | -129.236926702779812 | -129.236926702923313 | -129.236926702824263 | -129.236926702799906 | -129.236926702828981 | -129.236926702751816 | -129.236926702844585 | -129.236926702857318 | -129.236926702904100 | -129.236926702844187 | -129.236926702857545 | -129.236926702881192 | -129.236926702861410 | -129.236926702899240 | -129.236926702846745 | -129.236926702782711 | -129.236926702784984 | -129.236926702797973 | -129.236926702780920 | -129.236926702861410 | -129.236926702889406 | -129.236926702935591 | -129.236926702838190 | -129.236926702916207 | -129.236926702861666 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | -129.28637032411459 | -129.28637032392007 | 9.13184e-10 | 0 | -129.286370295064387 | -129.286370337414070 | -129.286370370565692 | -129.286370300582092 | -129.286370303598829 | -129.286370339983222 | -129.286370316480088 | -129.286370329326530 | -129.286370341326261 | -129.286370323920067 | -129.286370316658775 | -129.286370305929069 | -129.286370320838614 | -129.286370306229173 | -129.286370346394563 | -129.286370345660600 | -129.286370296296155 | -129.286370316018008 | -129.286370325768701 | -129.286370339908160 | -129.286370324242114 | -129.286370341500600 | -129.286370349348402 | -129.286370347789017 | -129.286370316018008 | -129.286370335813046 | -129.286370331964605 | -129.286370284778258 | -129.286370205857878 | -129.286370307554819 | Fist/regtest-opt/cell_sym_none.inp |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | -129.28636945323004 | -129.28636945330646 | 6.78126e-12 | 0 | -129.286369453583376 | -129.286369453115896 | -129.286369453614611 | -129.286369452429739 | -129.286369453658892 | -129.286369452787540 | -129.286369453542250 | -129.286369453306463 | -129.286369453329257 | -129.286369452583187 | -129.286369452602685 | -129.286369453322607 | -129.286369453080056 | -129.286369453615123 | -129.286369452856604 | -129.286369453099070 | -129.286369453590282 | -129.286369453562031 | -129.286369453605971 | -129.286369452610813 | -129.286369452474702 | -129.286369453126667 | -129.286369452773528 | -129.286369452980438 | -129.286369453562031 | -129.286369453620296 | -129.286369452723392 | -129.286369453366859 | -129.286369453790826 | -129.286369453786875 | Fist/regtest-opt/cell_sym_orthorhombic.inp |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | -129.03437105082563 | -129.03437105082648 | 4.36124e-14 | 0 | -129.034371050829662 | -129.034371050822813 | -129.034371050829037 | -129.034371050821932 | -129.034371050828923 | -129.034371050827644 | -129.034371050827815 | -129.034371050825399 | -129.034371050825172 | -129.034371050826650 | -129.034371050823466 | -129.034371050825087 | -129.034371050821534 | -129.034371050829378 | -129.034371050820852 | -129.034371050823296 | -129.034371050828895 | -129.034371050829691 | -129.034371050828156 | -129.034371050824518 | -129.034371050821051 | -129.034371050824205 | -129.034371050826479 | -129.034371050825598 | -129.034371050829691 | -129.034371050830259 | -129.034371050821534 | -129.034371050825428 | -129.034371050828582 | -129.034371050831965 | Fist/regtest-opt/cell_sym_rhombohedral.inp |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.23692436734976 | 1.08881e-09 | 0 | -129.236924349628083 | -129.236924500724598 | -129.236924330381157 | -129.236924479280447 | -129.236924361730104 | -129.236924458173007 | -129.236924328803326 | -129.236924347471188 | -129.236924352808899 | -129.236924450501533 | -129.236924449302080 | -129.236924365275030 | -129.236924455964299 | -129.236924329006257 | -129.236924466718335 | -129.236924443629817 | -129.236924344181119 | -129.236924367349758 | -129.236924310978054 | -129.236924508064590 | -129.236924474171275 | -129.236924461517361 | -129.236924470335708 | -129.236924469349731 | -129.236924367349758 | -129.236924353412832 | -129.236924456758317 | -129.236924365082928 | -129.236924308347341 | -129.236924326344052 | Fist/regtest-opt/cell_sym_tetragonal.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.23692436734976 | 1.08881e-09 | 0 | -129.236924349628083 | -129.236924459975398 | -129.236924328653799 | -129.236924475098789 | -129.236924361730104 | -129.236924474766795 | -129.236924334962112 | -129.236924351707557 | -129.236924351885989 | -129.236924450501533 | -129.236924449302080 | -129.236924365275030 | -129.236924464846709 | -129.236924327825989 | -129.236924466718335 | -129.236924459143836 | -129.236924344181119 | -129.236924367349758 | -129.236924326629293 | -129.236924508064590 | -129.236924474171275 | -129.236924443444707 | -129.236924470335708 | -129.236924433479373 | -129.236924367349758 | -129.236924353412832 | -129.236924456758317 | -129.236924365082928 | -129.236924326656265 | -129.236924328747733 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | -129.22195126442756 | -129.22195126434843 | 7.62531e-09 | 0 | -129.221950279054965 | -129.221951289971571 | -129.221951273524752 | -129.221950279118204 | -129.221951268571416 | -129.221951281609506 | -129.221951283857635 | -129.221950279227769 | -129.221950279206084 | -129.221950278993233 | -129.221950279082591 | -129.221950279473987 | -129.221951288214029 | -129.221951286180172 | -129.221950278998321 | -129.221950278991443 | -129.221951264348434 | -129.221950278996019 | -129.221951285048959 | -129.221951281254348 | -129.221950279033933 | -129.221951279593611 | -129.221951281213990 | -129.221951278372188 | -129.221950278996019 | -129.221951270673486 | -129.221950278992210 | -129.221950279366837 | -129.221951270959835 | -129.221950279000879 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp |
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | -129.12318608682179 | -129.12318608682222 | 5.10662e-14 | 0 | -129.123186086821761 | -129.123186086821022 | -129.123186086823409 | -129.123186086824433 | -129.123186086822585 | -129.123186086828639 | -129.123186086817981 | -129.123186086819146 | -129.123186086819430 | -129.123186086823921 | -129.123186086825029 | -129.123186086818180 | -129.123186086826706 | -129.123186086819544 | -129.123186086826195 | -129.123186086825910 | -129.123186086822216 | -129.123186086820084 | -129.123186086818407 | -129.123186086825143 | -129.123186086824660 | -129.123186086821164 | -129.123186086824177 | -129.123186086826337 | -129.123186086820084 | -129.123186086815622 | -129.123186086820510 | -129.123186086819231 | -129.123186086823608 | -129.123186086822500 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | -129.28637032103501 | -129.28637032868659 | 6.1784e-10 | 0 | -129.286370295064387 | -129.286370365772996 | -129.286370311359320 | -129.286370300582092 | -129.286370322645837 | -129.286370396369875 | -129.286370304814881 | -129.286370330552302 | -129.286370328686587 | -129.286370323920067 | -129.286370316658775 | -129.286370305929069 | -129.286370333203109 | -129.286370334117208 | -129.286370346394563 | -129.286370398898924 | -129.286370296296155 | -129.286370316018008 | -129.286370248808311 | -129.286370339908160 | -129.286370324242114 | -129.286370341168237 | -129.286370349348402 | -129.286370346819467 | -129.286370316018008 | -129.286370335813046 | -129.286370331964605 | -129.286370284778258 | -129.286370349043580 | -129.286370298610677 | 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 | 1.45486e-15 | 0 | -34.187394923767854 | -34.187394923767911 | -34.187394923767847 | -34.187394923767918 | -34.187394923767862 | -34.187394923767897 | -34.187394923767854 | -34.187394923767904 | -34.187394923767904 | -34.187394923767926 | -34.187394923767911 | -34.187394923767904 | -34.187394923767904 | -34.187394923767854 | -34.187394923767911 | -34.187394923767918 | -34.187394923767854 | -34.187394923767862 | -34.187394923767862 | -34.187394923767897 | -34.187394923767940 | -34.187394923767897 | -34.187394923767911 | -34.187394923767876 | -34.187394923767862 | -34.187394923767862 | -34.187394923767911 | -34.187394923767890 | -34.187394923767869 | -34.187394923767862 | 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 | 1.17214e-08 | 0 | -34.187395768271884 | -34.187395771927257 | -34.187395701582204 | -34.187395300986580 | -34.187395701677232 | -34.187395701714472 | -34.187395416591265 | -34.187395701616580 | -34.187395724884261 | -34.187395503693338 | -34.187395763809036 | -34.187395539618031 | -34.187395300951792 | -34.187395767215421 | -34.187395506610756 | -34.187395694985526 | -34.187395721955177 | -34.187395352703852 | -34.187395795378571 | -34.187395701581224 | -34.187395704716366 | -34.187395709809110 | -34.187395701684814 | -34.187395707297419 | -34.187395352703852 | -34.187395701637890 | -34.187395701597346 | -34.187395687320702 | -34.187395843046367 | -34.187395710023296 | 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 | -34.187395859433657 | 3.9988e-13 | 0 | -34.187395859435235 | -34.187395859430659 | -34.187395859447328 | -34.187395859432272 | -34.187395859432172 | -34.187395859437650 | -34.187395859442027 | -34.187395859441516 | -34.187395859443214 | -34.187395859431867 | -34.187395859430843 | -34.187395859436769 | -34.187395859440315 | -34.187395859445374 | -34.187395859432051 | -34.187395859431355 | -34.187395859431348 | -34.187395859430929 | -34.187395859436620 | -34.187395859435824 | -34.187395859434076 | -34.187395859440954 | -34.187395859430076 | -34.187395859425308 | -34.187395859430929 | -34.187395859443605 | -34.187395859427959 | -34.187395859433657 | -34.187395859438105 | -34.187395859428221 | 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 | -34.187395864547064 | 5.29263e-10 | 0 | -34.187395849007949 | -34.187395866693102 | -34.187395858441661 | -34.187395846452930 | -34.187395865604955 | -34.187395849765167 | -34.187395866703049 | -34.187395864633828 | -34.187395864547064 | -34.187395847578344 | -34.187395864794311 | -34.187395864050096 | -34.187395864634460 | -34.187395853710903 | -34.187395865355477 | -34.187395865415610 | -34.187395865261898 | -34.187395849937694 | -34.187395864664296 | -34.187395864444028 | -34.187395863228225 | -34.187395863411858 | -34.187395865590659 | -34.187395866652729 | -34.187395849937694 | -34.187395853013598 | -34.187395864766884 | -34.187395864696953 | -34.187395862471725 | -34.187395865698299 | 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 | -34.187395867233469 | 1.45486e-15 | 0 | -34.187395867233498 | -34.187395867233469 | -34.187395867233505 | -34.187395867233469 | -34.187395867233512 | -34.187395867233455 | -34.187395867233505 | -34.187395867233427 | -34.187395867233427 | -34.187395867233434 | -34.187395867233462 | -34.187395867233434 | -34.187395867233448 | -34.187395867233505 | -34.187395867233462 | -34.187395867233477 | -34.187395867233512 | -34.187395867233498 | -34.187395867233519 | -34.187395867233469 | -34.187395867233434 | -34.187395867233441 | -34.187395867233462 | -34.187395867233448 | -34.187395867233498 | -34.187395867233505 | -34.187395867233448 | -34.187395867233448 | -34.187395867233498 | -34.187395867233512 | 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 | 2.28621e-15 | 0 | -34.187395869049013 | -34.187395869049027 | -34.187395869049027 | -34.187395869049027 | -34.187395869049055 | -34.187395869049013 | -34.187395869049041 | -34.187395869048935 | -34.187395869048949 | -34.187395869048991 | -34.187395869048977 | -34.187395869048942 | -34.187395869049034 | -34.187395869049013 | -34.187395869048991 | -34.187395869049034 | -34.187395869049055 | -34.187395869049055 | -34.187395869049070 | -34.187395869048991 | -34.187395869049006 | -34.187395869048984 | -34.187395869048999 | -34.187395869049034 | -34.187395869049055 | -34.187395869049041 | -34.187395869049013 | -34.187395869048956 | -34.187395869049027 | -34.187395869049055 | 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 | -34.187395868578733 | 2.37885e-11 | 0 | -34.187395868578747 | -34.187395868574093 | -34.187395868578719 | -34.187395868573496 | -34.187395869390812 | -34.187395868578847 | -34.187395868578733 | -34.187395868578712 | -34.187395868578726 | -34.187395868573574 | -34.187395869390855 | -34.187395868578719 | -34.187395868579003 | -34.187395868578726 | -34.187395868578861 | -34.187395869391480 | -34.187395868578733 | -34.187395869391999 | -34.187395869391324 | -34.187395868578740 | -34.187395868573773 | -34.187395868578811 | -34.187395868573539 | -34.187395869391665 | -34.187395869391999 | -34.187395868578726 | -34.187395869391771 | -34.187395868578719 | -34.187395868578719 | -34.187395868578719 | 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 | 2.70189e-15 | 0 | -34.187395866212150 | -34.187395866212142 | -34.187395866212178 | -34.187395866212135 | -34.187395866212178 | -34.187395866212192 | -34.187395866212128 | -34.187395866212192 | -34.187395866212192 | -34.187395866212150 | -34.187395866212100 | -34.187395866212192 | -34.187395866212064 | -34.187395866212178 | -34.187395866212150 | -34.187395866212199 | -34.187395866212135 | -34.187395866212157 | -34.187395866212192 | -34.187395866212221 | -34.187395866212114 | -34.187395866212078 | -34.187395866212128 | -34.187395866212242 | -34.187395866212157 | -34.187395866212142 | -34.187395866212107 | -34.187395866212150 | -34.187395866212150 | -34.187395866212178 | 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 | -34.187395815721175 | 1.90977e-09 | 0 | -34.187395858582491 | -34.187395815530799 | -34.187395815721175 | -34.187395813746100 | -34.187395803283231 | -34.187395832697526 | -34.187395807446549 | -34.187395788051489 | -34.187395815151220 | -34.187395750431001 | -34.187395815306317 | -34.187395835782340 | -34.187395836368573 | -34.187395816999981 | -34.187395815681384 | -34.187395833274280 | -34.187395845889299 | -34.187395783908073 | -34.187395816437615 | -34.187395837010492 | -34.187395824364010 | -34.187395841558455 | -34.187395798237070 | -34.187395850022838 | -34.187395783908073 | -34.187395807174802 | -34.187395834192294 | -34.187395846581168 | -34.187395801610563 | -34.187395833656737 | 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 | -34.165775691654964 | 1.87172e-15 | 0 | -34.165775691654950 | -34.165775691655021 | -34.165775691654943 | -34.165775691655021 | -34.165775691654950 | -34.165775691655014 | -34.165775691654950 | -34.165775691654922 | -34.165775691654922 | -34.165775691655021 | -34.165775691655014 | -34.165775691654922 | -34.165775691655028 | -34.165775691654950 | -34.165775691655007 | -34.165775691655021 | -34.165775691654964 | -34.165775691654950 | -34.165775691654964 | -34.165775691655028 | -34.165775691655007 | -34.165775691655014 | -34.165775691655007 | -34.165775691655007 | -34.165775691654950 | -34.165775691654957 | -34.165775691655021 | -34.165775691654936 | -34.165775691654936 | -34.165775691654950 | Fist/regtest-opt/cs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | -34.165775860241943 | -34.165775860241979 | 7.69486e-15 | 0 | -34.165775860241943 | -34.165775860241979 | -34.165775860241958 | -34.165775860242000 | -34.165775860241929 | -34.165775860242036 | -34.165775860241894 | -34.165775860241936 | -34.165775860241943 | -34.165775860242000 | -34.165775860242100 | -34.165775860241936 | -34.165775860242007 | -34.165775860241993 | -34.165775860242242 | -34.165775860242022 | -34.165775860241958 | -34.165775860242057 | -34.165775860241901 | -34.165775860241951 | -34.165775860242100 | -34.165775860242036 | -34.165775860242206 | -34.165775860242007 | -34.165775860242057 | -34.165775860241872 | -34.165775860241894 | -34.165775860241965 | -34.165775860241951 | -34.165775860241915 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-14 | -34.165775838192260 | -34.165775838192246 | 2.91157e-15 | 0 | -34.165775838192260 | -34.165775838192296 | -34.165775838192239 | -34.165775838192275 | -34.165775838192253 | -34.165775838192239 | -34.165775838192268 | -34.165775838192232 | -34.165775838192246 | -34.165775838192346 | -34.165775838192339 | -34.165775838192225 | -34.165775838192317 | -34.165775838192225 | -34.165775838192225 | -34.165775838192296 | -34.165775838192246 | -34.165775838192246 | -34.165775838192268 | -34.165775838192324 | -34.165775838192225 | -34.165775838192310 | -34.165775838192324 | -34.165775838192246 | -34.165775838192246 | -34.165775838192239 | -34.165775838192246 | -34.165775838192253 | -34.165775838192225 | -34.165775838192253 | 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 | 1.24781e-15 | 0 | -34.165775835825670 | -34.165775835825684 | -34.165775835825670 | -34.165775835825677 | -34.165775835825691 | -34.165775835825698 | -34.165775835825642 | -34.165775835825684 | -34.165775835825677 | -34.165775835825698 | -34.165775835825684 | -34.165775835825684 | -34.165775835825698 | -34.165775835825698 | -34.165775835825670 | -34.165775835825706 | -34.165775835825670 | -34.165775835825691 | -34.165775835825670 | -34.165775835825677 | -34.165775835825670 | -34.165775835825713 | -34.165775835825720 | -34.165775835825713 | -34.165775835825691 | -34.165775835825698 | -34.165775835825663 | -34.165775835825663 | -34.165775835825713 | -34.165775835825677 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | -34.165775670048319 | -34.165775670048326 | 1.87172e-15 | 0 | -34.165775670048262 | -34.165775670048319 | -34.165775670048333 | -34.165775670048312 | -34.165775670048312 | -34.165775670048333 | -34.165775670048284 | -34.165775670048326 | -34.165775670048326 | -34.165775670048383 | -34.165775670048376 | -34.165775670048319 | -34.165775670048333 | -34.165775670048276 | -34.165775670048312 | -34.165775670048291 | -34.165775670048326 | -34.165775670048347 | -34.165775670048355 | -34.165775670048390 | -34.165775670048355 | -34.165775670048340 | -34.165775670048362 | -34.165775670048333 | -34.165775670048347 | -34.165775670048305 | -34.165775670048319 | -34.165775670048319 | -34.165775670048298 | -34.165775670048319 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | -35.282422070543703 | -35.282422070543689 | 2.61803e-15 | 0 | -35.282422070543703 | -35.282422070543596 | -35.282422070543696 | -35.282422070543653 | -35.282422070543689 | -35.282422070543667 | -35.282422070543703 | -35.282422070543731 | -35.282422070543724 | -35.282422070543610 | -35.282422070543625 | -35.282422070543738 | -35.282422070543646 | -35.282422070543710 | -35.282422070543618 | -35.282422070543689 | -35.282422070543731 | -35.282422070543724 | -35.282422070543738 | -35.282422070543667 | -35.282422070543653 | -35.282422070543674 | -35.282422070543625 | -35.282422070543653 | -35.282422070543724 | -35.282422070543696 | -35.282422070543667 | -35.282422070543724 | -35.282422070543710 | -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 | 4.02774e-15 | 0 | -35.282422123859703 | -35.282422123859597 | -35.282422123859675 | -35.282422123859646 | -35.282422123859689 | -35.282422123859689 | -35.282422123859654 | -35.282422123859703 | -35.282422123859689 | -35.282422123859689 | -35.282422123859732 | -35.282422123859732 | -35.282422123859682 | -35.282422123859639 | -35.282422123859725 | -35.282422123859611 | -35.282422123859703 | -35.282422123859710 | -35.282422123859725 | -35.282422123859625 | -35.282422123859746 | -35.282422123859831 | -35.282422123859725 | -35.282422123859583 | -35.282422123859710 | -35.282422123859618 | -35.282422123859739 | -35.282422123859696 | -35.282422123859654 | -35.282422123859661 | Fist/regtest-opt/geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-14 | -35.2824221258401 | -35.2824221258401 | 5.23607e-15 | 0 | -35.282422125840128 | -35.282422125839986 | -35.282422125840100 | -35.282422125840000 | -35.282422125840114 | -35.282422125840021 | -35.282422125840135 | -35.282422125840135 | -35.282422125840142 | -35.282422125839915 | -35.282422125839979 | -35.282422125840149 | -35.282422125840036 | -35.282422125840107 | -35.282422125839972 | -35.282422125839958 | -35.282422125840107 | -35.282422125840156 | -35.282422125840156 | -35.282422125840043 | -35.282422125839965 | -35.282422125840043 | -35.282422125840000 | -35.282422125840029 | -35.282422125840156 | -35.282422125840114 | -35.282422125840071 | -35.282422125840185 | -35.282422125840128 | -35.282422125840114 | Fist/regtest-opt/geo_opt_cg_fit.inp |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | -35.282422125930793 | -35.282422125930786 | 3.02081e-15 | 0 | -35.282422125930715 | -35.282422125930815 | -35.282422125930687 | -35.282422125930879 | -35.282422125930708 | -35.282422125930836 | -35.282422125930708 | -35.282422125930786 | -35.282422125930786 | -35.282422125930836 | -35.282422125930843 | -35.282422125930786 | -35.282422125930815 | -35.282422125930687 | -35.282422125930850 | -35.282422125930850 | -35.282422125930701 | -35.282422125930729 | -35.282422125930744 | -35.282422125930793 | -35.282422125930893 | -35.282422125930857 | -35.282422125930808 | -35.282422125930800 | -35.282422125930729 | -35.282422125930701 | -35.282422125930843 | -35.282422125930772 | -35.282422125930687 | -35.282422125930701 | Fist/regtest-opt/geo_opt_cg_gold.inp |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | -35.282422125160856 | -35.28242212516092 | 2.01387e-15 | 0 | -35.282422125160856 | -35.282422125160920 | -35.282422125160892 | -35.282422125160934 | -35.282422125160906 | -35.282422125160849 | -35.282422125160878 | -35.282422125160878 | -35.282422125160878 | -35.282422125160920 | -35.282422125160934 | -35.282422125160892 | -35.282422125160949 | -35.282422125160892 | -35.282422125160934 | -35.282422125160934 | -35.282422125160913 | -35.282422125160906 | -35.282422125160927 | -35.282422125160934 | -35.282422125160977 | -35.282422125160920 | -35.282422125160927 | -35.282422125160942 | -35.282422125160906 | -35.282422125160871 | -35.282422125160963 | -35.282422125160920 | -35.282422125160906 | -35.282422125160871 | Fist/regtest-opt/geo_opt_lbfgs.inp |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | -136.663104867266583 | -136.6631048672663 | 9.2673e-09 | 0 | -136.663104867266583 | -136.663104867266014 | -136.663104867266298 | -136.663104867266441 | -136.663104867266242 | -136.663104867265986 | -136.663104867266583 | -136.663104867266298 | -136.663104867266071 | -136.663104867266156 | -136.663104867265361 | -136.663104867266867 | -136.663104867266384 | -136.663104867266526 | -136.663104867266327 | -136.663104867265901 | -136.663104867266128 | -136.663104867265872 | -136.663104867266412 | -136.663104867266696 | -136.663104867266384 | -136.663104867266100 | -136.663104867266497 | -136.663104867267180 | -136.663104867265872 | -136.663104867266242 | -136.663104867265673 | -136.663103600768380 | -136.663104867265844 | -136.663104867266441 | 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 | -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 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+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 | -0.710872118265616 | -0.710872118265616 | -0.710872118265618 | -0.710872118265618 | -0.710872118265618 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265618 | -0.710872118265618 | -0.710872118265616 | -0.710872118265617 | -0.710872118265618 | -0.710872118265618 | Fist/regtest-pol/deca_cg.inp |
| Fist/regtest-pol/deca_sc.inp | 11 | 2.0e-14 | -0.25277947127245998 | -0.25 |