| Total number of test-cases | 3115 | 100.0% |
| Tests which require flags | 477 | 15.3% |
| Numeric tests, ie. type ≠ 0 | 2709 | 87.0% |
| Numeric tests with fixed reference | 2701 | 86.7% |
| Numeric tests with tolerance ≤ 10-14 | 997 | 32.0% |
| Numeric tests with tolerance ≤ 10-13 | 1449 | 46.5% |
| Numeric tests with tolerance ≤ 10-12 | 1906 | 61.2% |
| Numeric tests with tolerance ≤ 10-11 | 2056 | 66.0% |
| Numeric tests with tolerance ≤ 10-10 | 2181 | 70.0% |
Click on table header to sort by column.
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 1 #skipped: 14 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 82 |
Linux-x86-64-gfortran.psmp #failed: 1 #skipped: 14 |
Linux-x86-64-intel.popt (v18.0.5.274) #failed: 6 #skipped: 14 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 2 #skipped: 82 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 0 #skipped: 30 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 2 #skipped: 82 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 0 #skipped: 30 |
CRAY_XC50-gfortran_gpu.psmp #failed: 1 #skipped: 72 |
CRAY_XC50-gfortran_mc.psmp #failed: 1 #skipped: 72 |
Current Toolchain (pdbg) #failed: 1 #skipped: 10 |
Current Toolchain (popt) #failed: 0 #skipped: 10 |
Current Toolchain (psmp) #failed: 0 #skipped: 8 |
Current Toolchain (sdbg) #failed: 2 #skipped: 81 |
Current Toolchain (sopt) #failed: 2 #skipped: 81 |
Current Toolchain (ssmp) #failed: 3 #skipped: 81 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 442 |
Ubuntu (ssmp) #failed: 2 #skipped: 82 |
Farming (popt) #failed: 0 #skipped: 27 |
Coverage (pdbg) #failed: 0 #skipped: 10 |
Linux-x86-64-valgrind.sdbg #failed: 2 #skipped: 82 |
CRAY-XC40-cce.popt #failed: 5 #skipped: 529 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 1 #skipped: 136 |
Linux-x86-64-intel.psmp, v18.0.3.222 #failed: 1 #skipped: 136 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | Reference | Median | MAD | #failed | Linux-x86-64-gfortran.pdbg #failed: 1 #skipped: 14 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 82 |
Linux-x86-64-gfortran.psmp #failed: 1 #skipped: 14 |
Linux-x86-64-intel.popt (v18.0.5.274) #failed: 6 #skipped: 14 |
Linux_gnu-4.9.2_mkl-11.2.1.sopt #failed: 2 #skipped: 82 |
Linux_gnu-4.9.2_mkl-11.2.1.popt #failed: 0 #skipped: 30 |
Linux_gnu-4.9.2_mkl-11.2.1.ssmp #failed: 2 #skipped: 82 |
Linux_gnu-4.9.2_mkl-11.2.1.psmp #failed: 0 #skipped: 30 |
CRAY_XC50-gfortran_gpu.psmp #failed: 1 #skipped: 72 |
CRAY_XC50-gfortran_mc.psmp #failed: 1 #skipped: 72 |
Current Toolchain (pdbg) #failed: 1 #skipped: 10 |
Current Toolchain (popt) #failed: 0 #skipped: 10 |
Current Toolchain (psmp) #failed: 0 #skipped: 8 |
Current Toolchain (sdbg) #failed: 2 #skipped: 81 |
Current Toolchain (sopt) #failed: 2 #skipped: 81 |
Current Toolchain (ssmp) #failed: 3 #skipped: 81 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 442 |
Ubuntu (ssmp) #failed: 2 #skipped: 82 |
Farming (popt) #failed: 0 #skipped: 27 |
Coverage (pdbg) #failed: 0 #skipped: 10 |
Linux-x86-64-valgrind.sdbg #failed: 2 #skipped: 82 |
CRAY-XC40-cce.popt #failed: 5 #skipped: 529 |
CRAY-XC40-intel.psmp, v17.0.4.196 #failed: 1 #skipped: 136 |
Linux-x86-64-intel.psmp, v18.0.3.222 #failed: 1 #skipped: 136 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | -24338.791030114236 | -24338.791030114251 | 2.83998e-15 | 0 | -24338.791030114251 | -24338.791030114251 | -24338.791030114251 | -24338.791030114284 | -24338.791030114236 | -24338.791030114233 | -24338.791030114302 | -24338.791030114233 | -24338.791030114295 | -24338.791030114258 | -24338.791030114236 | -24338.791030114320 | -24338.791030114309 | -24338.791030114236 | -24338.791030114320 | -24338.791030114309 | -24338.791030114236 | -24338.791030114226 | -24338.791030114320 | -24338.791030114287 | -24338.791030114211 | -24338.791030114284 | -24338.791030114211 | -24338.791030114218 | ATOM/regtest-1/Ac.inp |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | -5315.691187428922 | -5315.6911874289226 | 1.53987e-14 | 0 | -5315.691187428950 | -5315.691187428950 | -5315.691187428950 | -5315.691187428959 | -5315.691187428923 | -5315.691187428923 | -5315.691187428923 | -5315.691187429003 | -5315.691187428962 | -5315.691187428957 | -5315.691187428942 | -5315.691187428874 | -5315.691187428884 | -5315.691187428942 | -5315.691187428874 | -5315.691187428884 | -5315.691187428942 | -5315.691187428914 | -5315.691187428874 | -5315.691187428916 | -5315.691187428841 | -5315.691187428857 | -5315.691187428887 | -5315.691187428895 | ATOM/regtest-1/Ag.inp |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | -242.815232497784 | -242.81523249778601 | 2.48148e-14 | 0 | -242.815232497783 | -242.815232497783 | -242.815232497783 | -242.815232497787 | -242.815232497788 | -242.815232497789 | -242.815232497789 | -242.815232497783 | -242.815232497787 | -242.815232497787 | -242.815232497786 | -242.815232497786 | -242.815232497787 | -242.815232497786 | -242.815232497786 | -242.815232497787 | -242.815232497786 | -242.815232497784 | -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 | -30427.792798442388 | 1.38691e-14 | 0 | -30427.792798442802 | -30427.792798442802 | -30427.792798442802 | -30427.792798442733 | -30427.792798442239 | -30427.792798442086 | -30427.792798442388 | -30427.792798442199 | -30427.792798442104 | -30427.792798442144 | -30427.792798442810 | -30427.792798442435 | -30427.792798442431 | -30427.792798442810 | -30427.792798442435 | -30427.792798442431 | -30427.792798442810 | -30427.792798442097 | -30427.792798442435 | -30427.792798442308 | -30427.792798442319 | -30427.792798442188 | -30427.792798442249 | -30427.792798442235 | 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 | -526.694446799815 | -526.694446799819 | -526.694446799819 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799816 | -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 | -526.694446799818 | ATOM/regtest-1/Ar.inp |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | -2260.822276847683 | -2260.822276847683 | 1.66948e-14 | 0 | -2260.822276847683 | -2260.822276847683 | -2260.822276847683 | -2260.822276847694 | -2260.822276847687 | -2260.822276847687 | -2260.822276847687 | -2260.822276847687 | -2260.822276847709 | -2260.822276847721 | -2260.822276847681 | -2260.822276847679 | -2260.822276847669 | -2260.822276847681 | -2260.822276847679 | -2260.822276847669 | -2260.822276847681 | -2260.822276847703 | -2260.822276847679 | -2260.822276847704 | -2260.822276847682 | -2260.822276847674 | -2260.822276847678 | -2260.822276847656 | ATOM/regtest-1/As.inp |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | -21838.167125322823 | -21838.167125322856 | 3.83153e-15 | 0 | -21838.167125322816 | -21838.167125322816 | -21838.167125322816 | -21838.167125322812 | -21838.167125322849 | -21838.167125322874 | -21838.167125322874 | -21838.167125322874 | -21838.167125322856 | -21838.167125322867 | -21838.167125322849 | -21838.167125322892 | -21838.167125322885 | -21838.167125322849 | -21838.167125322892 | -21838.167125322885 | -21838.167125322849 | -21838.167125322885 | -21838.167125322892 | -21838.167125322783 | -21838.167125322772 | -21838.167125322860 | -21838.167125322871 | -21838.167125322798 | ATOM/regtest-1/At.inp |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | -19017.203789898376 | -19017.20378989838 | 1.31997e-14 | 0 | -19017.203789898380 | -19017.203789898380 | -19017.203789898380 | -19017.203789898274 | -19017.203789898304 | -19017.203789898322 | -19017.203789898351 | -19017.203789898274 | -19017.203789898413 | -19017.203789898376 | -19017.203789898384 | -19017.203789898507 | -19017.203789898434 | -19017.203789898384 | -19017.203789898507 | -19017.203789898434 | -19017.203789898384 | -19017.203789898373 | -19017.203789898507 | -19017.203789898362 | -19017.203789898511 | -19017.203789898260 | -19017.203789898344 | -19017.203789898631 | 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 | ATOM/regtest-1/B.inp |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | -8135.267022793152 | -8135.2670227931412 | 1.09561e-14 | 0 | -8135.267022793163 | -8135.267022793163 | -8135.267022793163 | -8135.267022793159 | -8135.267022793098 | -8135.267022793145 | -8135.267022793112 | -8135.267022793167 | -8135.267022793094 | -8135.267022793102 | -8135.267022793159 | -8135.267022793124 | -8135.267022793141 | -8135.267022793159 | -8135.267022793124 | -8135.267022793141 | -8135.267022793159 | -8135.267022793128 | -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 | ATOM/regtest-1/Be.inp |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | -21538.492056252682 | -21538.492056252762 | 1.14856e-14 | 0 | -21538.492056252860 | -21538.492056252860 | -21538.492056252860 | -21538.492056252922 | -21538.492056252693 | -21538.492056252770 | -21538.492056252693 | -21538.492056252690 | -21538.492056252664 | -21538.492056252722 | -21538.492056252839 | -21538.492056252762 | -21538.492056252755 | -21538.492056252839 | -21538.492056252762 | -21538.492056252755 | -21538.492056252839 | -21538.492056252664 | -21538.492056252762 | -21538.492056252824 | -21538.492056252657 | -21538.492056252719 | -21538.492056252788 | -21538.492056252515 | 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 | -29092.102935137184 | -29092.102935137118 | -29092.102935137118 | -29092.102935137118 | -29092.102935137118 | -29092.102935137078 | -29092.102935137111 | -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 | -29092.102935137122 | 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 | -2573.230344502088 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502086 | -2573.230344502086 | -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 | -2573.230344502086 | 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 | -37.800453482379 | -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 | ATOM/regtest-1/Ca.inp |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | -4755.162250522530 | -4755.1622505225232 | 2.29518e-15 | 0 | -4755.162250522522 | -4755.162250522522 | -4755.162250522522 | -4755.162250522534 | -4755.162250522523 | -4755.162250522523 | -4755.162250522523 | -4755.162250522523 | -4755.162250522521 | -4755.162250522521 | -4755.162250522526 | -4755.162250522523 | -4755.162250522520 | -4755.162250522526 | -4755.162250522523 | -4755.162250522520 | -4755.162250522526 | -4755.162250522526 | -4755.162250522523 | -4755.162250522524 | -4755.162250522526 | -4755.162250522530 | -4755.162250522531 | -4755.162250522527 | ATOM/regtest-1/Cd.inp |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | -7580.953295739660 | -7580.9532957396596 | 1.79957e-15 | 0 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739660 | -7580.953295739651 | -7580.953295739659 | -7580.953295739660 | -7580.953295739659 | -7580.953295739653 | -7580.953295739651 | -7580.953295739646 | -7580.953295739671 | -7580.953295739665 | -7580.953295739646 | -7580.953295739671 | -7580.953295739665 | -7580.953295739646 | -7580.953295739652 | -7580.953295739671 | -7580.953295739664 | -7580.953295739661 | -7580.953295739666 | -7580.953295739654 | -7580.953295739656 | ATOM/regtest-1/Ce.inp |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | -32945.088998311236 | -32945.088998311374 | 1.85515e-14 | 0 | -32945.088998311381 | -32945.088998311381 | -32945.088998311381 | -32945.088998311367 | -32945.088998311396 | -32945.088998311374 | -32945.088998310843 | -32945.088998310763 | -32945.088998311425 | -32945.088998311207 | -32945.088998311265 | -32945.088998311410 | -32945.088998311418 | -32945.088998311265 | -32945.088998311410 | -32945.088998311418 | -32945.088998311265 | -32945.088998311134 | -32945.088998311410 | -32945.088998311454 | -32945.088998311541 | -32945.088998311323 | -32945.088998311214 | -32945.088998311250 | 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 | ATOM/regtest-1/Cl.inp |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | -32145.587504856194 | -32145.587504856125 | 1.93524e-14 | 0 | -32145.587504856205 | -32145.587504856205 | -32145.587504856205 | -32145.587504856059 | -32145.587504856194 | -32145.587504855524 | -32145.587504855503 | -32145.587504856267 | -32145.587504855997 | -32145.587504855950 | -32145.587504856125 | -32145.587504856401 | -32145.587504856292 | -32145.587504856125 | -32145.587504856401 | -32145.587504856292 | -32145.587504856125 | -32145.587504855830 | -32145.587504856401 | -32145.587504856423 | -32145.587504856023 | -32145.587504855957 | -32145.587504855932 | -32145.587504855870 | ATOM/regtest-1/Cm.inp |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | -1380.064008932941 | -1380.0640089329429 | 4.28365e-15 | 0 | -1380.064008932943 | -1380.064008932943 | -1380.064008932943 | -1380.064008932942 | -1380.064008932944 | -1380.064008932944 | -1380.064008932944 | -1380.064008932944 | -1380.064008932944 | -1380.064008932942 | -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 | -1380.064008932947 | ATOM/regtest-1/Co.inp |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | -1048.280115347609 | -1048.280115347603 | 2.19071e-14 | 0 | -1048.280115347603 | -1048.280115347603 | -1048.280115347603 | -1048.280115347611 | -1048.280115347603 | -1048.280115347603 | -1048.280115347597 | -1048.280115347603 | -1048.280115347618 | -1048.280115347621 | -1048.280115347605 | -1048.280115347597 | -1048.280115347598 | -1048.280115347605 | -1048.280115347597 | -1048.280115347598 | -1048.280115347605 | -1048.280115347626 | -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 | -7783.852858867076 | -7783.852858867072 | -7783.852858867029 | -7783.852858867072 | -7783.852858866991 | -7783.852858867072 | -7783.852858867006 | -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 | -7783.852858867025 | ATOM/regtest-1/Cs.inp |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | -1660.947580362269 | -1660.9475803622661 | 4.10682e-15 | 0 | -1660.947580362263 | -1660.947580362263 | -1660.947580362263 | -1660.947580362264 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362264 | -1660.947580362273 | -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 | -1660.947580362266 | ATOM/regtest-1/Cu.inp |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | -12424.359254432462 | -12424.359254432437 | 4.24575e-15 | 0 | -12424.359254432406 | -12424.359254432406 | -12424.359254432406 | -12424.359254432453 | -12424.359254432422 | -12424.359254432422 | -12424.359254432422 | -12424.359254432422 | -12424.359254432440 | -12424.359254432424 | -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 | -12424.359254432489 | ATOM/regtest-1/Dy.inp |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | -13365.376348109839 | -13365.376348109801 | 4.49121e-15 | 0 | -13365.376348109767 | -13365.376348109767 | -13365.376348109767 | -13365.376348109805 | -13365.376348109801 | -13365.376348109801 | -13365.376348109801 | -13365.376348109801 | -13365.376348109825 | -13365.376348109861 | -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 | -13365.376348109772 | ATOM/regtest-1/Er.inp |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | -28975.418149043584 | -28975.418149043573 | 2.38553e-15 | 0 | -28975.418149043551 | -28975.418149043551 | -28975.418149043551 | -28975.418149043577 | -28975.418149043540 | -28975.418149043540 | -28975.418149043540 | -28975.418149043540 | -28975.418149043544 | -28975.418149043566 | -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 | -28975.418149043635 | ATOM/regtest-1/Es.inp |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | -11038.900942216243 | -11038.90094221626 | 2.14214e-15 | 0 | -11038.900942216258 | -11038.900942216258 | -11038.900942216258 | -11038.900942216243 | -11038.900942216284 | -11038.900942216284 | -11038.900942216284 | -11038.900942216284 | -11038.900942216247 | -11038.900942216245 | -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 | -11038.900942216267 | 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 | 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 | -1269.185907354049 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354050 | -1269.185907354051 | -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 | 3.25709e-15 | 0 | -31274.345815344659 | -31274.345815344659 | -31274.345815344659 | -31274.345815344765 | -31274.345815344663 | -31274.345815344663 | -31274.345815344663 | -31274.345815344663 | -31274.345815344681 | -31274.345815344710 | -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 | -31274.345815344692 | ATOM/regtest-1/Fm.inp |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | -24256.533496930944 | -24256.533496930606 | 1.64977e-14 | 0 | -24256.533496931006 | -24256.533496931006 | -24256.533496931006 | -24256.533496930784 | -24256.533496930588 | -24256.533496930588 | -24256.533496930493 | -24256.533496930686 | -24256.533496930617 | -24256.533496930606 | -24256.533496930901 | -24256.533496930599 | -24256.533496930613 | -24256.533496930901 | -24256.533496930599 | -24256.533496930613 | -24256.533496930901 | -24256.533496930286 | -24256.533496930599 | -24256.533496930551 | -24256.533496930413 | -24256.533496930570 | -24256.533496930602 | -24256.533496930413 | 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 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -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 | -141.305136524844 | ATOM/regtest-1/Ga.inp |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | -10382.687670791604 | -10382.687670791602 | 1.22636e-15 | 0 | -10382.687670791607 | -10382.687670791607 | -10382.687670791607 | -10382.687670791614 | -10382.687670791593 | -10382.687670791602 | -10382.687670791593 | -10382.687670791602 | -10382.687670791604 | -10382.687670791598 | -10382.687670791598 | -10382.687670791600 | -10382.687670791611 | -10382.687670791598 | -10382.687670791600 | -10382.687670791611 | -10382.687670791598 | -10382.687670791594 | -10382.687670791600 | -10382.687670791602 | -10382.687670791593 | -10382.687670791613 | -10382.687670791594 | -10382.687670791605 | 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 | -2076.605271023531 | -2076.605271023524 | -2076.605271023524 | -2076.605271023524 | -2076.605271023535 | -2076.605271023534 | -2076.605271023534 | -2076.605271023534 | -2076.605271023537 | -2076.605271023532 | -2076.605271023534 | -2076.605271023537 | -2076.605271023532 | -2076.605271023534 | -2076.605271023537 | -2076.605271023537 | -2076.605271023534 | -2076.605271023531 | -2076.605271023534 | -2076.605271023536 | -2076.605271023542 | 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 | 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 | ATOM/regtest-1/He.inp |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | -14315.157855084748 | -14315.157855084737 | 2.28721e-15 | 0 | -14315.157855084728 | -14315.157855084728 | -14315.157855084728 | -14315.157855084732 | -14315.157855084752 | -14315.157855084752 | -14315.157855084752 | -14315.157855084752 | -14315.157855084735 | -14315.157855084730 | -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 | -14315.157855084739 | ATOM/regtest-1/Hf.inp |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | -18489.969415112271 | -18489.969415112293 | 3.73833e-15 | 0 | -18489.969415112311 | -18489.969415112311 | -18489.969415112311 | -18489.969415112351 | -18489.969415112326 | -18489.969415112326 | -18489.969415112249 | -18489.969415112249 | -18489.969415112329 | -18489.969415112228 | -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 | -18489.969415112224 | 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 | -12061.463640656370 | -12061.463640656366 | -12061.463640656366 | -12061.463640656366 | -12061.463640656366 | -12061.463640656364 | -12061.463640656344 | -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 | -12061.463640656391 | ATOM/regtest-1/Ho.inp |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | -6277.337937891358 | -6277.3379378913569 | 1.88351e-15 | 0 | -6277.337937891354 | -6277.337937891354 | -6277.337937891354 | -6277.337937891366 | -6277.337937891353 | -6277.337937891353 | -6277.337937891353 | -6277.337937891353 | -6277.337937891356 | -6277.337937891356 | -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 | -6277.337937891363 | ATOM/regtest-1/I.inp |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | -5742.002592064516 | -5742.0025920645303 | 4.11823e-15 | 0 | -5742.002592064530 | -5742.002592064530 | -5742.002592064530 | -5742.002592064521 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064528 | -5742.002592064534 | -5742.002592064543 | -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 | -5742.002592064522 | 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 | -16809.392853649235 | -16809.392853649249 | -16809.392853649249 | -16809.392853649249 | -16809.392853649249 | -16809.392853649337 | -16809.392853649224 | -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 | -16809.392853649326 | 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 | -599.894767798057 | -599.894767798057 | -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 | 4.16076e-15 | 0 | -1202.238539503369 | -1202.238539503369 | -1202.238539503369 | -1202.238539503366 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503376 | -1202.238539503376 | -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 | -1202.238539503366 | ATOM/regtest-1/Kr.inp |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | -8907.178393448085 | -8907.1783934482282 | 1.49078e-14 | 0 | -8907.178393448095 | -8907.178393448095 | -8907.178393448095 | -8907.178393448305 | -8907.178393448330 | -8907.178393448134 | -8907.178393448286 | -8907.178393448310 | -8907.178393448143 | -8907.178393448148 | -8907.178393448228 | -8907.178393448263 | -8907.178393448256 | -8907.178393448228 | -8907.178393448263 | -8907.178393448256 | -8907.178393448228 | -8907.178393448359 | -8907.178393448263 | -8907.178393448155 | -8907.178393448228 | -8907.178393448328 | -8907.178393448257 | -8907.178393448216 | 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 | 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 | -33560.761446558718 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -33560.761446558681 | -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 | -33560.761446558725 | ATOM/regtest-1/Lr.inp |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | -13847.754838320039 | -13847.754838319986 | 4.07204e-15 | 0 | -13847.754838319986 | -13847.754838319986 | -13847.754838319986 | -13847.754838320010 | -13847.754838319945 | -13847.754838319945 | -13847.754838319945 | -13847.754838319945 | -13847.754838320023 | -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 | -13847.754838320030 | ATOM/regtest-1/Lu.inp |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | -32034.920390459069 | -32034.92039045901 | 5.79171e-15 | 0 | -32034.920390458985 | -32034.920390458985 | -32034.920390458985 | -32034.920390458992 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390459054 | -32034.920390458981 | -32034.920390459010 | -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 | -32034.920390459196 | ATOM/regtest-1/Md.inp |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | -199.838235999813 | -199.838235999814 | 1.50757e-14 | 0 | -199.838235999813 | -199.838235999813 | -199.838235999813 | -199.838235999815 | -199.838235999816 | -199.838235999816 | -199.838235999816 | -199.838235999816 | -199.838235999817 | -199.838235999816 | -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 | 3.36578e-15 | 0 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992362 | -1148.426745992357 | -1148.426745992357 | -1148.426745992357 | -1148.426745992357 | -1148.426745992355 | -1148.426745992357 | -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 | -1148.426745992359 | 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 | 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 | 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 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900050 | -162.164361900050 | -162.164361900049 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900049 | -162.164361900050 | -162.164361900049 | -162.164361900051 | ATOM/regtest-1/Na.inp |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | -3788.706944734586 | -3788.7069447346048 | 3.36076e-15 | 0 | -3788.706944734602 | -3788.706944734602 | -3788.706944734602 | -3788.706944734610 | -3788.706944734606 | -3788.706944734606 | -3788.706944734602 | -3788.706944734606 | -3788.706944734605 | -3788.706944734608 | -3788.706944734602 | -3788.706944734604 | -3788.706944734605 | -3788.706944734602 | -3788.706944734604 | -3788.706944734605 | -3788.706944734602 | -3788.706944734608 | -3788.706944734604 | -3788.706944734609 | -3788.706944734613 | -3788.706944734592 | -3788.706944734608 | -3788.706944734593 | ATOM/regtest-1/Nb.inp |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | -9285.360557295497 | -9285.3605572954912 | 3.13438e-15 | 0 | -9285.360557295500 | -9285.360557295500 | -9285.360557295500 | -9285.360557295491 | -9285.360557295498 | -9285.360557295511 | -9285.360557295513 | -9285.360557295478 | -9285.360557295509 | -9285.360557295480 | -9285.360557295482 | -9285.360557295504 | -9285.360557295491 | -9285.360557295482 | -9285.360557295504 | -9285.360557295491 | -9285.360557295482 | -9285.360557295488 | -9285.360557295504 | -9285.360557295520 | -9285.360557295475 | -9285.360557295475 | -9285.360557295517 | -9285.360557295484 | 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 | -128.741292431382 | -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 | 4.67542e-15 | 0 | -1507.584369129008 | -1507.584369129008 | -1507.584369129008 | -1507.584369129001 | -1507.584369129003 | -1507.584369129003 | -1507.584369129003 | -1507.584369129003 | -1507.584369129003 | -1507.584369129011 | -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 | 2.66347e-15 | 0 | -32781.062987846963 | -32781.062987846963 | -32781.062987846963 | -32781.062987847021 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987846999 | -32781.062987846955 | -32781.062987846919 | -32781.062987846904 | -32781.062987847006 | -32781.062987847021 | -32781.062987846904 | -32781.062987847006 | -32781.062987847021 | -32781.062987846904 | -32781.062987846955 | -32781.062987847006 | -32781.062987847021 | -32781.062987846970 | -32781.062987846992 | -32781.062987847043 | -32781.062987846934 | ATOM/regtest-1/No.inp |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | -26324.227023421838 | -26324.227023421867 | 3.45497e-15 | 0 | -26324.227023421823 | -26324.227023421823 | -26324.227023421823 | -26324.227023421900 | -26324.227023421958 | -26324.227023421958 | -26324.227023421958 | -26324.227023421958 | -26324.227023421889 | -26324.227023421874 | -26324.227023421852 | -26324.227023421801 | -26324.227023421867 | -26324.227023421852 | -26324.227023421801 | -26324.227023421867 | -26324.227023421852 | -26324.227023421889 | -26324.227023421801 | -26324.227023421870 | -26324.227023421885 | -26324.227023421896 | -26324.227023421816 | -26324.227023421856 | 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 | ATOM/regtest-1/O.inp |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | -16293.593739778924 | -16293.59373977892 | 4.35389e-15 | 0 | -16293.593739778948 | -16293.593739778948 | -16293.593739778948 | -16293.593739778946 | -16293.593739778922 | -16293.593739778922 | -16293.593739778922 | -16293.593739778922 | -16293.593739778911 | -16293.593739778849 | -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 | -16293.593739778897 | 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 | -341.025422074614 | -341.025422074614 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -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 | -341.025422074612 | ATOM/regtest-1/P.inp |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | -25009.637645804374 | -25009.637645804338 | 3.34565e-15 | 0 | -25009.637645804338 | -25009.637645804338 | -25009.637645804338 | -25009.637645804418 | -25009.637645804320 | -25009.637645804320 | -25009.637645804320 | -25009.637645804320 | -25009.637645804385 | -25009.637645804341 | -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 | -19523.620036653516 | 3.35407e-15 | 0 | -19523.620036653545 | -19523.620036653545 | -19523.620036653545 | -19523.620036653498 | -19523.620036653516 | -19523.620036653516 | -19523.620036653516 | -19523.620036653516 | -19523.620036653574 | -19523.620036653483 | -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 | -19523.620036653574 | ATOM/regtest-1/Pb.inp |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | -4937.941493761939 | -4937.9414937619276 | 3.6837e-15 | 0 | -4937.941493761928 | -4937.941493761928 | -4937.941493761928 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761929 | -4937.941493761932 | -4937.941493761916 | -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 | -4937.941493761923 | ATOM/regtest-1/Pd.inp |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | -9651.249736044852 | -9651.2497360448961 | 4.14638e-15 | 0 | -9651.249736044872 | -9651.249736044872 | -9651.249736044872 | -9651.249736044856 | -9651.249736044880 | -9651.249736044880 | -9651.249736044880 | -9651.249736044880 | -9651.249736044898 | -9651.249736044900 | -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 | -20670.502303047517 | -20670.502303047502 | -20670.502303047502 | -20670.502303047502 | -20670.502303047502 | -20670.502303047466 | -20670.502303047488 | -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 | -20670.502303047524 | ATOM/regtest-1/Po.inp |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | -8895.969300207891 | -8895.9693002079184 | 2.24921e-15 | 0 | -8895.969300207928 | -8895.969300207928 | -8895.969300207928 | -8895.969300207915 | -8895.969300207915 | -8895.969300207915 | -8895.969300207915 | -8895.969300207915 | -8895.969300207911 | -8895.969300207935 | -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 | -8895.969300207915 | 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 | -16995.855824396447 | -16995.855824396476 | -16995.855824396476 | -16995.855824396476 | -16995.855824396476 | -16995.855824396494 | -16995.855824396469 | -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 | -27028.459891878920 | -27028.459891879018 | -27028.459891879018 | -27028.459891879018 | -27028.459891879018 | -27028.459891878916 | -27028.459891878938 | -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 | -27028.459891878832 | ATOM/regtest-1/Pu.inp |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | -14723.104398983784 | -14723.104398983767 | 1.72965e-15 | 0 | -14723.104398983762 | -14723.104398983762 | -14723.104398983762 | -14723.104398983793 | -14723.104398983767 | -14723.104398983767 | -14723.104398983767 | -14723.104398983767 | -14723.104398983756 | -14723.104398983782 | -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 | -14723.104398983754 | 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 | -2936.319637163684 | -2936.319637163679 | -2936.319637163679 | -2936.319637163679 | -2936.319637163679 | -2936.319637163677 | -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 | -2936.319637163676 | ATOM/regtest-1/Rb.inp |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | -15779.783125021524 | -15779.783125021424 | 4.38039e-15 | 0 | -15779.783125021424 | -15779.783125021424 | -15779.783125021424 | -15779.783125021442 | -15779.783125021402 | -15779.783125021402 | -15779.783125021402 | -15779.783125021402 | -15779.783125021448 | -15779.783125021411 | -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 | -15779.783125021468 | ATOM/regtest-1/Re.inp |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | -4682.991529519688 | -4682.9915295196852 | 3.69003e-15 | 0 | -4682.991529519672 | -4682.991529519672 | -4682.991529519672 | -4682.991529519668 | -4682.991529519685 | -4682.991529519685 | -4682.991529519685 | -4682.991529519685 | -4682.991529519688 | -4682.991529519697 | -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 | -4682.991529519690 | ATOM/regtest-1/Rh.inp |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | -21819.776384259414 | -21819.776384259447 | 2.66766e-15 | 0 | -21819.776384259498 | -21819.776384259498 | -21819.776384259498 | -21819.776384259414 | -21819.776384259425 | -21819.776384259425 | -21819.776384259483 | -21819.776384259425 | -21819.776384259410 | -21819.776384259461 | -21819.776384259469 | -21819.776384259447 | -21819.776384259465 | -21819.776384259469 | -21819.776384259447 | -21819.776384259465 | -21819.776384259469 | -21819.776384259443 | -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 | 4.71253e-15 | 0 | -4438.882360361486 | -4438.882360361486 | -4438.882360361486 | -4438.882360361479 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361485 | -4438.882360361506 | -4438.882360361479 | -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 | -4438.882360361488 | 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 | -398.093297681922 | -398.093297681922 | -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 | -6310.2304076214186 | 3.31499e-15 | 0 | -6310.230407621398 | -6310.230407621398 | -6310.230407621398 | -6310.230407621399 | -6310.230407621436 | -6310.230407621436 | -6310.230407621436 | -6310.230407621436 | -6310.230407621410 | -6310.230407621399 | -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 | -6310.230407621435 | 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 | -758.665287388332 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388327 | -758.665287388331 | -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 | 3.03023e-15 | 0 | -2401.120959563860 | -2401.120959563860 | -2401.120959563860 | -2401.120959563850 | -2401.120959563853 | -2401.120959563853 | -2401.120959563853 | -2401.120959563853 | -2401.120959563849 | -2401.120959563860 | -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 | -2401.120959563850 | 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 | -289.360567005379 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005380 | -289.360567005379 | -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 | -289.360567005380 | -289.360567005379 | ATOM/regtest-1/Si.inp |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | -10038.122558654788 | -10038.12255865483 | 2.89933e-15 | 0 | -10038.122558654821 | -10038.122558654821 | -10038.122558654821 | -10038.122558654821 | -10038.122558654832 | -10038.122558654832 | -10038.122558654832 | -10038.122558654832 | -10038.122558654801 | -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 | -10038.122558654817 | ATOM/regtest-1/Sm.inp |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | -6019.814831869649 | -6019.8148318696631 | 2.87059e-15 | 0 | -6019.814831869679 | -6019.814831869679 | -6019.814831869679 | -6019.814831869659 | -6019.814831869674 | -6019.814831869674 | -6019.814831869674 | -6019.814831869674 | -6019.814831869668 | -6019.814831869660 | -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 | -6019.814831869679 | 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 | -3129.388218546480 | -3129.388218546474 | -3129.388218546474 | -3129.388218546474 | -3129.388218546474 | -3129.388218546484 | -3129.388218546487 | -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 | -3129.388218546489 | 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 | -14795.474901677373 | -14795.474901677357 | -14795.474901677357 | -14795.474901677357 | -14795.474901677357 | -14795.474901677379 | -14795.474901677402 | -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 | -14795.474901677368 | ATOM/regtest-1/Ta.inp |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | -11229.649115708382 | -11229.649115708371 | 2.42971e-15 | 0 | -11229.649115708378 | -11229.649115708378 | -11229.649115708378 | -11229.649115708351 | -11229.649115708375 | -11229.649115708375 | -11229.649115708375 | -11229.649115708375 | -11229.649115708366 | -11229.649115708371 | -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 | -11229.649115708349 | 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 | -4206.714144398881 | -4206.714144398888 | -4206.714144398888 | -4206.714144398888 | -4206.714144398888 | -4206.714144398890 | -4206.714144398893 | -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 | -4206.714144398892 | ATOM/regtest-1/Tc.inp |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | -6614.277191170443 | -6614.2771911704303 | 3.16261e-15 | 0 | -6614.277191170413 | -6614.277191170413 | -6614.277191170413 | -6614.277191170437 | -6614.277191170422 | -6614.277191170422 | -6614.277191170422 | -6614.277191170422 | -6614.277191170433 | -6614.277191170431 | -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 | -6614.277191170431 | ATOM/regtest-1/Te.inp |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | -24362.665311390039 | -24362.66531139001 | 2.98652e-15 | 0 | -24362.665311390010 | -24362.665311390010 | -24362.665311390010 | -24362.665311390007 | -24362.665311390039 | -24362.665311390039 | -24362.665311390039 | -24362.665311390039 | -24362.665311389967 | -24362.665311390032 | -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 | -24362.665311389945 | 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 | -849.069869775762 | -849.069869775760 | -849.069869775760 | -849.069869775760 | -849.069869775760 | -849.069869775761 | -849.069869775766 | -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 | -849.069869775762 | ATOM/regtest-1/Ti.inp |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | -18964.980392422782 | -18964.980392422727 | 3.83652e-15 | 0 | -18964.980392422691 | -18964.980392422691 | -18964.980392422691 | -18964.980392422724 | -18964.980392422782 | -18964.980392422782 | -18964.980392422782 | -18964.980392422782 | -18964.980392422756 | -18964.980392422771 | -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 | -12943.67323134125 | 2.2485e-15 | 0 | -12943.673231341230 | -12943.673231341230 | -12943.673231341230 | -12943.673231341267 | -12943.673231341272 | -12943.673231341272 | -12943.673231341272 | -12943.673231341272 | -12943.673231341250 | -12943.673231341279 | -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 | -12943.673231341250 | ATOM/regtest-1/Tm.inp |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | -25598.130377186080 | -25598.130377186077 | 3.26874e-15 | 0 | -25598.130377186029 | -25598.130377186029 | -25598.130377186029 | -25598.130377186131 | -25598.130377186157 | -25598.130377186128 | -25598.130377186077 | -25598.130377186160 | -25598.130377186095 | -25598.130377186091 | -25598.130377186048 | -25598.130377186048 | -25598.130377186135 | -25598.130377186048 | -25598.130377186048 | -25598.130377186135 | -25598.130377186048 | -25598.130377186091 | -25598.130377186048 | -25598.130377186098 | -25598.130377186084 | -25598.130377186044 | -25598.130377186051 | -25598.130377186058 | 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 | -941.660675122608 | -941.660675122612 | -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 | -941.660675122611 | ATOM/regtest-1/V.inp |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | -15283.018032218348 | -15283.018032218402 | 2.85649e-15 | 0 | -15283.018032218417 | -15283.018032218417 | -15283.018032218417 | -15283.018032218370 | -15283.018032218359 | -15283.018032218359 | -15283.018032218359 | -15283.018032218359 | -15283.018032218379 | -15283.018032218370 | -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 | -5307.5347823308357 | 1.88495e-15 | 0 | -5307.534782330828 | -5307.534782330828 | -5307.534782330828 | -5307.534782330833 | -5307.534782330841 | -5307.534782330836 | -5307.534782330838 | -5307.534782330836 | -5307.534782330834 | -5307.534782330842 | -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 | -5307.534782330826 | ATOM/regtest-1/Xe.inp |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | -3333.557345854181 | -3333.557345854189 | 3.95604e-15 | 0 | -3333.557345854189 | -3333.557345854189 | -3333.557345854189 | -3333.557345854189 | -3333.557345854193 | -3333.557345854193 | -3333.557345854193 | -3333.557345854193 | -3333.557345854197 | -3333.557345854202 | -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 | -3333.557345854191 | ATOM/regtest-1/Y.inp |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | -13395.794054369167 | -13395.794054369193 | 4.07364e-15 | 0 | -13395.794054369138 | -13395.794054369138 | -13395.794054369138 | -13395.794054369195 | -13395.794054369162 | -13395.794054369162 | -13395.794054369162 | -13395.794054369162 | -13395.794054369195 | -13395.794054369193 | -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 | -13395.794054369188 | 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 | -1699.535304184784 | -1699.535304184782 | -1699.535304184782 | -1699.535304184782 | -1699.535304184782 | -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 | -1699.535304184784 | ATOM/regtest-1/Zn.inp |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | -3536.662607697585 | -3536.662607697579 | 5.65756e-15 | 0 | -3536.662607697571 | -3536.662607697571 | -3536.662607697571 | -3536.662607697582 | -3536.662607697581 | -3536.662607697581 | -3536.662607697581 | -3536.662607697581 | -3536.662607697577 | -3536.662607697566 | -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 | -3536.662607697583 | 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 | -37.799871796426 | -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 | -37.758721798834 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/He_5.inp |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | -19601.624766751498 | -19601.624766751411 | 6.49585e-15 | 0 | -19601.624766751458 | -19601.624766751458 | -19601.624766751458 | -19601.624766751356 | -19601.624766751422 | -19601.624766751469 | -19601.624766751538 | -19601.624766751454 | -19601.624766751444 | -19601.624766751491 | -19601.624766751323 | -19601.624766751411 | -19601.624766751349 | -19601.624766751323 | -19601.624766751411 | -19601.624766751349 | -19601.624766751323 | -19601.624766751404 | -19601.624766751411 | -19601.624766751309 | -19601.624766751534 | -19601.624766751440 | -19601.624766751356 | -19601.624766751374 | 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 | 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 | 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 | ATOM/regtest-2/Ru_conf.inp |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | -25598.253318868672 | -25598.253318868748 | 4.12143e-15 | 0 | -25598.253318868730 | -25598.253318868730 | -25598.253318868730 | -25598.253318868763 | -25598.253318868748 | -25598.253318868767 | -25598.253318868679 | -25598.253318868708 | -25598.253318868788 | -25598.253318868716 | -25598.253318868810 | -25598.253318868741 | -25598.253318868847 | -25598.253318868810 | -25598.253318868741 | -25598.253318868847 | -25598.253318868810 | -25598.253318868748 | -25598.253318868741 | -25598.253318868799 | -25598.253318868807 | -25598.253318868694 | -25598.253318868854 | -25598.253318868716 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -526.292493965898 | -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 | -526.292493965897 | -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 | ATOM/regtest-2/slater_10.inp |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | -24.243036046113001 | -24.243036046115002 | 2.47516e-13 | 0 | -24.243036046115 | -24.243036046115 | -24.243036046115 | -24.243036046109 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -24.243036046114 | -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 | 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 | 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 | ATOM/regtest-2/slater_5.inp |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 3762956.0625764877 | 3762956.0623250259 | 4.30891e-10 | 0 | 3762956.0619289419 | 3762956.0619289419 | 3762956.0619289419 | 3762956.0634739534 | 3762956.0632634745 | 3762956.0623250259 | 3762956.0623250259 | 3762956.0632634745 | 3762956.0628176513 | 3762956.0616650945 | 3762956.0627642027 | 3762956.0622501904 | 3762956.0622080397 | 3762956.0627642027 | 3762956.0622501904 | 3762956.0622080397 | 3762956.0627642027 | 3762956.0636999025 | 3762956.0622501904 | 3762956.0627103387 | 3762956.0625092080 | 3762956.0607036036 | 3762956.0621054149 | 3762956.0620213770 | 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 | 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 | 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 | 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 | ATOM/regtest-libxc/C_tpss_libxc.inp | ||
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 0.0493498879 | 0.049349889799999998 | 1.17528e-07 | 0 | 0.0493498898 | 0.0493498898 | 0.0493498898 | 0.0493498874 | 0.0493498867 | 0.0493498867 | 0.0493498867 | 0.0493498867 | 0.0493498941 | 0.0493498956 | 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 | 0.0493498879 | ATOM/regtest-pseudo/C-HF-q4.inp |
| ATOM/regtest-pseudo/C_basis1.inp | 35 | 1.0e-12 | -37.747721651890 | -37.747721651889997 | 2.65411e-14 | 0 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651891 | -37.747721651891 | -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 | 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 | 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 | 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 | 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 | ATOM/regtest-pseudo/C_nlcc_2.inp |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 21.5230740778 | 21.523698568299999 | 0.000133352 | 0 | 21.5252080599 | 21.5252080599 | 21.5252080599 | 21.5244593897 | 21.5214302007 | 21.5214302007 | 21.5214302007 | 21.5214302007 | 21.5238274567 | 21.5238652531 | 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 | 21.5227194302 | ATOM/regtest-pseudo/C_nlcc_3.inp |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 5.0e-05 | 1226.0146900935 | 1225.9996193329 | 2.03828e-05 | 0 | 1225.9945988180 | 1225.9945988180 | 1225.9945988180 | 1225.9864475849 | 1225.9869680152 | 1225.9869680152 | 1225.9869680152 | 1225.9869680152 | 1226.0080413368 | 1226.0121190159 | 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 | 1226.0004582791 | ATOM/regtest-pseudo/C_nlcc_4.inp |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 2.0e-07 | 2.5421529413 | 2.5421528700999998 | 1.57426e-07 | 0 | 2.5421529445 | 2.5421529445 | 2.5421529445 | 2.5421530039 | 2.5421528701 | 2.5421530925 | 2.5421528701 | 2.5421530925 | 2.5421526343 | 2.5421526702 | 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 | 2.5421530415 | 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 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817003 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | ATOM/regtest-pseudo/O-B97-q6.inp |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 2055.4453718494 | 2055.4452625240001 | 8.16138e-08 | 0 | 2055.4452923671 | 2055.4452923671 | 2055.4452923671 | 2055.4451738447 | 2055.4452753433 | 2055.4452753433 | 2055.4452765376 | 2055.4453423251 | 2055.4452052917 | 2055.4452223391 | 2055.4453114908 | 2055.4452123638 | 2055.4452496416 | 2055.4453114908 | 2055.4452123638 | 2055.4452496416 | 2055.4453114908 | 2055.4451947029 | 2055.4452123638 | 2055.4452419097 | 2055.4451375659 | 2055.4452625240 | 2055.4454302766 | 2055.4451697506 | ATOM/regtest-pseudo/O-PBE0-q6.inp |
| ATOM/regtest-pseudo/O_KG.inp | 61 | 5.0e-04 | 0.9385713054E-01 | 0.093857165320000005 | 4.2618e-10 | 0 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716533E-01 | 0.9385716532E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716530E-01 | 0.9385716534E-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 | 0.9385716531E-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 | 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 | 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 | 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 | 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 | 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 | -2.99616182900092 | -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 | -2.99616182900092 | -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 | 0 | 0 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | DFTB/regtest-nonscc/ch2o-1.inp |
| DFTB/regtest-nonscc/ch2o-2.inp | 1 | 1.0e-14 | -5.82159061359821 | -5.8215906135982003 | 1.67823e-15 | 0 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -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 | 0 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-3.inp |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | -5.81373413468792 | -5.8137341346879197 | 0 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | DFTB/regtest-nonscc/ch2o-r.inp |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | -5.81281420275335 | -5.8128142027533496 | 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 | 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 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | 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 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -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 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -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 | 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 | 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 | 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 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -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 | 8.67267e-16 | 0 | -131.08636939008787 | -131.08636939008767 | -131.08636939008787 | -131.08636939008787 | -131.08636939008770 | -131.08636939008781 | -131.08636939008770 | -131.08636939008781 | -131.08636939008775 | -131.08636939008775 | -131.08636939008784 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008764 | -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 | 4.33654e-16 | 0 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054363 | -131.07999691054360 | -131.07999691054354 | -131.07999691054360 | -131.07999691054363 | -131.07999691054360 | -131.07999691054357 | -131.07999691054360 | -131.07999691054357 | -131.07999691054351 | -131.07999691054363 | -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 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566402 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566402 | -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 | -131.07520911521178 | -131.07520911521178 | -131.07520911521178 | -131.07520911521178 | -131.07520911521169 | -131.07520911521169 | -131.07520911521169 | -131.07520911521169 | -131.07520911521169 | -131.07520911521172 | -131.07520911521175 | -131.07520911521183 | -131.07520911521183 | -131.07520911521172 | -131.07520911521166 | -131.07520911521178 | -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 | 8.67267e-16 | 0 | -131.08636939008787 | -131.08636939008767 | -131.08636939008787 | -131.08636939008787 | -131.08636939008770 | -131.08636939008781 | -131.08636939008770 | -131.08636939008784 | -131.08636939008775 | -131.08636939008775 | -131.08636939008784 | -131.08636939008775 | -131.08636939008778 | -131.08636939008770 | -131.08636939008764 | -131.08636939008764 | -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 | -4.86560729572791 | -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 | 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 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -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 | DFTB/regtest-scc/H+.inp |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | -3.91584441338064 | -3.9158444133806398 | 7.59836e-15 | 0 | -3.91584441338064 | -3.91584441338065 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -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 | -13.76936383448731 | 1.41909e-15 | 0 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448732 | -13.76936383448732 | -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 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -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 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732555 | -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 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -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 | -5.75463060809439 | -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 | -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 | -5.7508736984948898 | 1.03476e-14 | 0 | -5.75087369849484 | -5.75087369849483 | -5.75087369849484 | -5.75087369849487 | -5.75087369849489 | -5.75087369849484 | -5.75087369849489 | -5.75087369849484 | -5.75087369849487 | -5.75087369849487 | -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 | -5.75463063389094 | -5.75463063389100 | -5.75463063389100 | -5.75463063389094 | -5.75463063389099 | -5.75463063389094 | -5.75463063389099 | -5.75463063389094 | -5.75463063389096 | -5.75463063389099 | -5.75463063389103 | -5.75463063389101 | -5.75463063389099 | -5.75463063389088 | -5.75463063389104 | -5.75463063389110 | -5.75463063389097 | -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 | 5.24438e-15 | 0 | -5.75817760657273 | -5.75817760657274 | -5.75817760657273 | -5.75817760657272 | -5.75817760657271 | -5.75817760657270 | -5.75817760657271 | -5.75817760657270 | -5.75817760657271 | -5.75817760657271 | -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 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -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 | 1.70138e-15 | 0 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882778 | -5.74238713882780 | -5.74238713882778 | -5.74238713882779 | -5.74238713882779 | -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 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252279 | -5.71482283252281 | -5.71482283252279 | -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 | -5.72519022607778 | -5.72519022607776 | -5.72519022607778 | -5.72519022607776 | -5.72519022607777 | -5.72519022607777 | -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 | -5.75087391754636 | -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 | DFTB/regtest-scc/ch2o-r.inp |
| DFTB/regtest-scc/ch2o.inp | 1 | 1.0e-14 | -5.75087391751536 | -5.75087391751536 | 1.69887e-15 | 0 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -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 | -5.04980895105759 | -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 | -5.75087391754637 | -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 | -5.75463073188987 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -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 | -130.55701145714872 | 1.08848e-15 | 0 | -130.55701145714875 | -130.55701145714869 | -130.55701145714877 | -130.55701145714872 | -130.55701145714866 | -130.55701145714877 | -130.55701145714869 | -130.55701145714872 | -130.55701145714863 | -130.55701145714863 | -130.55701145714877 | -130.55701145714877 | -130.55701145714877 | -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 | -130.54671503307497 | 2.83027e-15 | 0 | -130.54671503307495 | -130.54671503307526 | -130.54671503307497 | -130.54671503307495 | -130.54671503307523 | -130.54671503307500 | -130.54671503307526 | -130.54671503307495 | -130.54671503307500 | -130.54671503307506 | -130.54671503307497 | -130.54671503307483 | -130.54671503307492 | -130.54671503307523 | -130.54671503307520 | -130.54671503307523 | -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 | -130.53135429262687 | -130.53135429262716 | -130.53135429262704 | -130.53135429262679 | -130.53135429262704 | -130.53135429262684 | -130.53135429262696 | -130.53135429262699 | -130.53135429262696 | -130.53135429262684 | -130.53135429262682 | -130.53135429262684 | -130.53135429262693 | -130.53135429262696 | -130.53135429262693 | -130.53135429262696 | -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 | -130.55701231386138 | 1.74157e-15 | 0 | -130.55701231386141 | -130.55701231386115 | -130.55701231386138 | -130.55701231386141 | -130.55701231386121 | -130.55701231386138 | -130.55701231386124 | -130.55701231386138 | -130.55701231386146 | -130.55701231386141 | -130.55701231386143 | -130.55701231386138 | -130.55701231386143 | -130.55701231386121 | -130.55701231386124 | -130.55701231386129 | -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 | -130.55701145714872 | 1.08848e-15 | 0 | -130.55701145714875 | -130.55701145714869 | -130.55701145714877 | -130.55701145714872 | -130.55701145714866 | -130.55701145714877 | -130.55701145714869 | -130.55701145714877 | -130.55701145714863 | -130.55701145714863 | -130.55701145714877 | -130.55701145714877 | -130.55701145714877 | -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 | -131.25337238175842 | 5.41352e-15 | 0 | -131.25337238175914 | -131.25337238175879 | -131.25337238175854 | -131.25337238175848 | -131.25337238175823 | -131.25337238175823 | -131.25337238175842 | -131.25337238175842 | -131.25337238175860 | -131.25337238175851 | -131.25337238175851 | -131.25337238175868 | -131.25337238175837 | -131.25337238175837 | -131.25337238175808 | -131.25337238175808 | -131.25337238175820 | -131.25337238175828 | -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 | -131.26536731088521 | 1.29913e-15 | 0 | -131.26536731088521 | -131.26536731088513 | -131.26536731088527 | -131.26536731088527 | -131.26536731088510 | -131.26536731088524 | -131.26536731088504 | -131.26536731088530 | -131.26536731088521 | -131.26536731088518 | -131.26536731088527 | -131.26536731088521 | -131.26536731088524 | -131.26536731088513 | -131.26536731088507 | -131.26536731088507 | -131.26536731088507 | -131.26536731088504 | -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 | -130.77763673429402 | 1.30397e-15 | 0 | -130.77763673429396 | -130.77763673429419 | -130.77763673429402 | -130.77763673429402 | -130.77763673429419 | -130.77763673429402 | -130.77763673429416 | -130.77763673429402 | -130.77763673429408 | -130.77763673429411 | -130.77763673429399 | -130.77763673429402 | -130.77763673429396 | -130.77763673429413 | -130.77763673429396 | -130.77763673429405 | -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 | -131.68099680786881 | 2.37421e-15 | 0 | -131.68099680786878 | -131.68099680786901 | -131.68099680786878 | -131.68099680786878 | -131.68099680786895 | -131.68099680786881 | -131.68099680786898 | -131.68099680786881 | -131.68099680786895 | -131.68099680786884 | -131.68099680786875 | -131.68099680786878 | -131.68099680786872 | -131.68099680786909 | -131.68099680786895 | -131.68099680786887 | -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 | -131.33465952358361 | 1.73125e-15 | 0 | -131.33465952358367 | -131.33465952358350 | -131.33465952358370 | -131.33465952358370 | -131.33465952358338 | -131.33465952358370 | -131.33465952358350 | -131.33465952358372 | -131.33465952358361 | -131.33465952358358 | -131.33465952358378 | -131.33465952358361 | -131.33465952358372 | -131.33465952358341 | -131.33465952358344 | -131.33465952358338 | -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 | -130.41378146312971 | 1.96141e-15 | 0 | -130.41378146312971 | -130.41378146312948 | -130.41378146312971 | -130.41378146312965 | -130.41378146312948 | -130.41378146312974 | -130.41378146312948 | -130.41378146312971 | -130.41378146312979 | -130.41378146312979 | -130.41378146312974 | -130.41378146312971 | -130.41378146312971 | -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 | -130.55609251468945 | 1.74158e-15 | 0 | -130.55609251468957 | -130.55609251468934 | -130.55609251468954 | -130.55609251468942 | -130.55609251468923 | -130.55609251468954 | -130.55609251468937 | -130.55609251468957 | -130.55609251468937 | -130.55609251468940 | -130.55609251468954 | -130.55609251468951 | -130.55609251468954 | -130.55609251468937 | -130.55609251468937 | -130.55609251468931 | -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 | -130.41378146312971 | 1.96141e-15 | 0 | -130.41378146312971 | -130.41378146312948 | -130.41378146312971 | -130.41378146312965 | -130.41378146312948 | -130.41378146312971 | -130.41378146312948 | -130.41378146312971 | -130.41378146312979 | -130.41378146312979 | -130.41378146312974 | -130.41378146312971 | -130.41378146312971 | -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 | -130.75835628011242 | 1.73888e-15 | 0 | -130.75835628011245 | -130.75835628011222 | -130.75835628011245 | -130.75835628011239 | -130.75835628011222 | -130.75835628011239 | -130.75835628011222 | -130.75835628011242 | -130.75835628011251 | -130.75835628011251 | -130.75835628011248 | -130.75835628011242 | -130.75835628011242 | -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 | -130.76542980403011 | 4.34698e-15 | 0 | -130.76542980403002 | -130.76542980403065 | -130.76542980403008 | -130.76542980403002 | -130.76542980403056 | -130.76542980403011 | -130.76542980403048 | -130.76542980403005 | -130.76542980403016 | -130.76542980403019 | -130.76542980403011 | -130.76542980403002 | -130.76542980403002 | -130.76542980403056 | -130.76542980403045 | -130.76542980403050 | -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 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -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 | -12.220195379673861 | 7.26812e-16 | 0 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -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 | -12.220195379673861 | 7.26812e-16 | 0 | -12.22019537967386 | -12.22019537967387 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967386 | -12.22019537967387 | -12.22019537967387 | -12.22019537967386 | -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 | -12.22963138552781 | 8.71501e-16 | 0 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552780 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -12.22963138552781 | -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 | 8.71597e-16 | 0 | -130.43511524831317 | -130.43511524831300 | -130.43511524831311 | -130.43511524831308 | -130.43511524831305 | -130.43511524831317 | -130.43511524831302 | -130.43511524831311 | -130.43511524831308 | -130.43511524831314 | -130.43511524831320 | -130.43511524831308 | -130.43511524831311 | -130.43511524831297 | -130.43511524831302 | -130.43511524831308 | -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 | -4.06552855730938 | -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 | 8.63689e-15 | 0 | -5.75878702495206 | -5.75878702495205 | -5.75878702495206 | -5.75878702495209 | -5.75878702495210 | -5.75878702495206 | -5.75878702495210 | -5.75878702495206 | -5.75878702495209 | -5.75878702495208 | -5.75878702495211 | -5.75878702495211 | -5.75878702495210 | -5.75878702495210 | -5.75878702495212 | -5.75878702495214 | -5.75878702495211 | -5.75878702495212 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.400621469676E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+03 | 0.400621469675E+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 | 0.393987889374E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+03 | 0.393987889373E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-1-2/deca_ala_reftraj3.inp |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 0.0030019318123999999 | 0.0030019318139500001 | 5.69633e-10 | 0 | 0.300193181240E-02 | 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 | 0.300193181395E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-1-2/water_3_g3x3.inp |
| Fist/regtest-1-2/water_hbonds_dist.inp | 2 | 3.0e-12 | 0.757996144597E-04 | 7.5799614459800001e-05 | 2.63847e-12 | 0 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144599E-04 | 0.757996144598E-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 | 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 | 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 | 0.016349647995116 | 0.016349647995116 | 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 | 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 | 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 | 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 | 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 | 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 | -1.244734914782993 | -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 | -1.244734914782992 | -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 | -1.2447346538555191 | 1.35574e-14 | 0 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855535 | -1.244734653855517 | -1.244734653855535 | -1.244734653855517 | -1.244734653855523 | -1.244734653855523 | -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 | -1.245929487717433 | -1.245929487717447 | -1.245929487717476 | -1.245929487717447 | -1.245929487717476 | -1.245929487717447 | -1.245929487717447 | -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 | -0.425959838400946 | -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 | -0.425959838400945 | -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 | 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 | -1.023163702783028 | -1.023163702783032 | -1.023163702783027 | -1.023163702783032 | -1.023163702783027 | -1.023163702783028 | -1.023163702783028 | -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 | -1.0847205141050149 | 3.66826e-13 | 0 | -1.084720514104731 | -1.084720514104788 | -1.084720514104731 | -1.084720514104731 | -1.084720514105072 | -1.084720514105129 | -1.084720514105072 | -1.084720514105129 | -1.084720514105129 | -1.084720514105129 | -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 | 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 | -0.44554830102056803 | 7.63741e-14 | 0 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020568 | -0.445548301020534 | -0.445548301020568 | -0.445548301020551 | -0.445548301020551 | -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 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -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 | 9.29565e-16 | 0 | -15.287642442896628 | -15.287642442896617 | -15.287642442896628 | -15.287642442896628 | -15.287642442896619 | -15.287642442896630 | -15.287642442896619 | -15.287642442896630 | -15.287642442896642 | -15.287642442896642 | -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 | 6.596674009793626 | 6.596674009793624 | 6.596674009793622 | 6.596674009793624 | 6.596674009793622 | 6.596674009793623 | 6.596674009793623 | 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 | 2.733060249900690 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900687 | 2.733060249900688 | 2.733060249900688 | 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 | -15.287641646632425 | 5.46119e-15 | 0 | -15.287641646632403 | -15.287641646632455 | -15.287641646632425 | -15.287641646632403 | -15.287641646632434 | -15.287641646632403 | -15.287641646632457 | -15.287641646632421 | -15.287641646632341 | -15.287641646632343 | -15.287641646632403 | -15.287641646632403 | -15.287641646632425 | -15.287641646632434 | -15.287641646632434 | -15.287641646632450 | -15.287641646632434 | -15.287641646632462 | -15.287641646632403 | -15.287641646632403 | -15.287641646632434 | -15.287641646632391 | -15.287641646632430 | -15.287641646632435 | 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 | 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 | 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 | 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 | 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 | 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 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 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 | 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 | 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 | 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 | 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 | 0.0000000363 | 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 | 0.0000000362 | 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 | 0.0000000514 | 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 | 0.0000000515 | 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 | 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 | 0.045112539846754 | 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 | 0.045112539846755 | 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 | 0.045112873818486 | 0.045112873818488 | 0.045112873818487 | 0.045112873818488 | 0.045112873818487 | 0.045112873818485 | 0.045112873818485 | 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 | -2.068221929106016 | 1.9196e-13 | 0 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106244 | -2.068221929106244 | -2.068221929106244 | -2.068221929106244 | -2.068221929106130 | -2.068221929106130 | -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 | 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 | -0.386352316921446 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921445 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921446 | -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 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869725 | -0.386351982869725 | -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 | -0.387546869345726 | -0.387546869345741 | -0.387546869345762 | -0.387546869345741 | -0.387546869345762 | -0.387546869345748 | -0.387546869345748 | -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 | 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 | -0.964925621204285 | -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 | -0.964925621204284 | -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 | -0.964925621217121 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217120 | -0.964925621217137 | -0.964925621217137 | -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 | -1.026475285621643 | 4.97747e-13 | 0 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621700 | -1.026475285621757 | -1.026475285621700 | -1.026475285621757 | -1.026475285621757 | -1.026475285621757 | -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 | 0.0000000579 | 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 | 0.0000000580 | 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 | 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 | 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 | 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 | -0.396436748362E-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 | -0.396436748362E-03 | -0.396436748362E-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 | -0.396497432807E-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 | -0.396436685101E-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_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 | -0.396436748362E-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 | -0.396436748362E-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 | -0.396497432806E-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 | -0.396436685102E-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 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+00 | -0.287254064957E+00 | -0.287254064956E+00 | -0.287254064956E+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 | -0.286918916536E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+00 | -0.286918916535E+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 | -0.286918916536E+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 | -0.28397515000099999 | 7.04291e-12 | 0 | -0.283975150003E+00 | -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 | -0.283975150001E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.646119453317E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453343E-02 | 0.646119453340E-02 | 0.646119453342E-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 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807804E-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 | 0.152944525815E-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 | 0.152944525814E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp |
| Fist/regtest-12/H2O-constr_1_ext.inp | 2 | 1.0e-11 | -0.215250233163E-04 | -2.15250233163e-05 | 4.64579e-12 | 0 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/Si_tersoff.inp |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | -0.1961397953 | -0.1961397963 | 5.99063e-07 | 0 | -0.1961397856 | -0.1961397706 | -0.1961398088 | -0.1961397898 | -0.1961397687 | -0.1961397782 | -0.1961398137 | -0.1961398070 | -0.1961397921 | -0.1961397895 | -0.1961397768 | -0.1961397981 | -0.1961397842 | -0.1961398224 | -0.1961397963 | -0.1961398058 | -0.1961396788 | -0.1961398139 | -0.1961397981 | -0.1961397720 | -0.1961398360 | -0.1961397926 | -0.1961398060 | -0.1961398045 | Fist/regtest-12/argon_opt_cell.inp |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | -0.19517552769999999 | -0.19517555 | 1.63468e-05 | 0 | -0.1951755534 | -0.1951726081 | -0.1951725589 | -0.1951755500 | -0.1951755694 | -0.1951755603 | -0.1951756355 | -0.1951723671 | -0.1951723920 | -0.1951755581 | -0.1951755639 | -0.1951723910 | -0.1951755518 | -0.1951727224 | -0.1951724338 | -0.1951723978 | -0.1951756392 | -0.1951755656 | -0.1951723910 | -0.1951755667 | -0.1951728192 | -0.1951723595 | -0.1951755515 | -0.1951727572 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/ch4legendre.inp |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0044422066059699996 | 0.0044422066041700002 | 4.09706e-10 | 0 | 0.444220660597E-02 | 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 | 0.444220660417E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/nh3_r4x6_ext.inp |
| Fist/regtest-12/nptf_ortho.inp | 2 | 4.0e-09 | -1.68009364663 | -1.6800936469200001 | 3.82122e-09 | 0 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009365195E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364634E+01 | -0.168009364598E+01 | -0.168009364598E+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 | -1.680870796 | 3.93249e-09 | 0 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087080078E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079524E+01 | -0.168087079487E+01 | -0.168087079487E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.313590831334E-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 | -0.150416431077E-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 | -0.150416431077E-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 | 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 | -0.145189973903E-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 | 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 | 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 | Fist/regtest-12/water_3_rg3x3_ext.inp |
| Fist/regtest-12/water_massive.inp | 2 | 2.0e-09 | -6.4367113013499999 | -6.4367112991399997 | 1.66855e-09 | 0 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130873E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129914E+01 | -0.643671129828E+01 | -0.643671129828E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -3.230293212724744 | -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 | 1.750198649929873 | 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 | 1.313453412771051 | 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 | -3.667038449883564 | -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 | -3.667038449883564 | -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 | 1.750198649929873 | 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 | 1.750198649929873 | 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 | -3.230293212724744 | -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 | 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 | 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 | Fist/regtest-14/argon-gle.inp |
| Fist/regtest-14/argon-gle_r.inp | 2 | 2.0e-11 | -0.170320310331E+00 | -0.17032031033200001 | 5.87132e-12 | 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 | -0.170320310332E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-14/water_mm3.inp |
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 17.200199874623529 | 17.200199874623529 | 1.03275e-15 | 0 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623515 | 17.200199874623529 | 17.200199874623515 | 17.200199874623529 | 17.200199874623522 | 17.200199874623522 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623515 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-15/metadyn8.inp |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | -0.0075284445289499997 | -0.0075284445288999998 | 7.57128e-11 | 0 | -0.752844452928E-02 | -0.752844452923E-02 | -0.752844452907E-02 | -0.752844452926E-02 | -0.752844452857E-02 | -0.752844452888E-02 | -0.752844452875E-02 | -0.752844452912E-02 | -0.752844452881E-02 | -0.752844452906E-02 | -0.752844452924E-02 | -0.752844452870E-02 | -0.752844452883E-02 | -0.752844452909E-02 | -0.752844452892E-02 | -0.752844452869E-02 | -0.752844452926E-02 | -0.752844452881E-02 | -0.752844452870E-02 | -0.752844452868E-02 | -0.752844452908E-02 | -0.752844452890E-02 | -0.752844452895E-02 | -0.752844452833E-02 | Fist/regtest-15/mtd_test0.inp |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | -0.0087614863493099999 | -0.0087614863506200007 | 3.42408e-10 | 0 | -0.876148635003E-02 | -0.876148634990E-02 | -0.876148634918E-02 | -0.876148634801E-02 | -0.876148635096E-02 | -0.876148635154E-02 | -0.876148635125E-02 | -0.876148635164E-02 | -0.876148635001E-02 | -0.876148634762E-02 | -0.876148634810E-02 | -0.876148635062E-02 | -0.876148635108E-02 | -0.876148634765E-02 | -0.876148635099E-02 | -0.876148635064E-02 | -0.876148634853E-02 | -0.876148635083E-02 | -0.876148635062E-02 | -0.876148635067E-02 | -0.876148634898E-02 | -0.876148635069E-02 | -0.876148634920E-02 | -0.876148635073E-02 | Fist/regtest-15/mtd_test0_cuthill.inp |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | -0.0098079474489199993 | -0.0098079474489199993 | 4.07843e-12 | 0 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744892E-02 | -0.980794744896E-02 | -0.980794744891E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744889E-02 | -0.980794744890E-02 | -0.980794744890E-02 | -0.980794744895E-02 | -0.980794744889E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744890E-02 | -0.980794744891E-02 | -0.980794744895E-02 | -0.980794744894E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744891E-02 | Fist/regtest-15/mtd_test0_cuthillslow.inp |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | -0.827793953456E-02 | -0.0082779395345600002 | 2.41602e-12 | 0 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953457E-02 | -0.827793953454E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-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 | 3.0761e-12 | 0 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933344E-02 | -0.975271933345E-02 | -0.975271933343E-02 | -0.975271933344E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933344E-02 | -0.975271933344E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933346E-02 | -0.975271933344E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933346E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-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 | 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 | 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 | 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 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+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 | 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 | 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 | Fist/regtest-2/H2O-32_ewald.inp |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 1.9802000000000001e-06 | 1.9785000000000002e-06 | 0.00252717 | 0 | 0.0000019782 | 0.0000019828 | 0.0000019784 | 0.0000019784 | 0.0000019821 | 0.0000019782 | 0.0000019825 | 0.0000019784 | 0.0000019805 | 0.0000019800 | 0.0000019782 | 0.0000019784 | 0.0000019785 | 0.0000019818 | 0.0000019824 | 0.0000019833 | 0.0000019818 | 0.0000019835 | 0.0000019784 | 0.0000019782 | 0.0000019818 | 0.0000019799 | 0.0000019779 | 0.0000019778 | 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 | 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 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533377 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533377 | 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 | 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 | 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 | Fist/regtest-2/sod2.inp |
| Fist/regtest-2/water_IPBV.inp | 2 | 1.0e-09 | -7.7442661855899999 | -7.7442661884400001 | 1.08596e-09 | 1 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618540E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426618868E+01 | -0.774426619115E+01 | -0.774426619115E+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 | -6.4280999893899997 | 1.21342e-09 | 3 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999568E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998939E+01 | -0.642809998910E+01 | -0.642809998910E+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 | -0.35654690249999998 | 0.00262329 | 0 | -0.3565454300 | -0.3565454300 | -0.3565454300 | -0.3574822298 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565470068 | -0.3565467540 | -0.3565467540 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-3/nh3_4x6.inp | |
| Fist/regtest-3/nh3_4x6_npt.inp | 2 | 3.0e-12 | -0.612567635316 | -0.612567635316 | 0 | 0 | -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 | 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 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-4/H2O-32_SPME_fp.inp | ||
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 0.00104137484729 | 0.00103812992278 | 0.0153692 | 0 | 0.104312613924E-02 | 0.104312613924E-02 | 0.104312613924E-02 | 0.104312613924E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102507851089E-02 | 0.102217471968E-02 | 0.104075117113E-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 | 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 | 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 | 0.232271778520E-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 | 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 | 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 | 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 | 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 | Fist/regtest-4/cyhex.inp | ||
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 4.0e-12 | 0.00080042617086399995 | 0.00080042617086299999 | 2.4987e-12 | 0 | 0.800426170864E-03 | 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 | 0.800426170863E-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 | 0.00080042617086299999 | 2.4987e-12 | 0 | 0.800426170864E-03 | 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 | 0.800426170863E-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 | 0.00081393113312700003 | 9.82884e-12 | 0 | 0.813931133124E-03 | 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 | 0.813931133127E-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 | 0.00081393113312700003 | 6.14304e-12 | 0 | 0.813931133125E-03 | 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 | 0.813931133127E-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 | 0.646389310857E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-02 | 0.646389311106E-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 | 0.646389310857E-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 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-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 | 0.646562668092E-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 | 0.124972876295E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-01 | 0.124972876336E-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 | 0.124972876295E-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 | 0.877162065278E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-02 | 0.877162065629E-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 | 0.877162065278E-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 | 0.171895688846E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-02 | 0.171895688589E-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 | 0.171895688846E-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 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-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 | 0.176743868470E-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 | 0.0039278397258600004 | 2.44409e-10 | 0 | 0.392783972534E-02 | 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 | 0.392783972586E-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 | 0 | 0 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | 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 | Fist/regtest-4/h2o2_amber.inp | ||
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | -25.423499443424980 | -25.42349944342498 | 5.58965e-16 | 0 | -25.423499443424969 | -25.423499443424976 | -25.423499443424966 | -25.423499443424969 | -25.423499443424980 | -25.423499443424983 | -25.423499443424983 | -25.423499443424980 | -25.423499443424980 | -25.423499443424980 | -25.423499443424973 | -25.423499443424980 | -25.423499443424980 | -25.423499443424973 | -25.423499443424973 | -25.423499443424976 | -25.423499443424973 | -25.423499443424983 | -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 | 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 | 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 | 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 | 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 | Fist/regtest-4/nh3-meta-walks_1.inp | ||
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 0.0095586840152099995 | 0.0095586840152099995 | 2.0923e-12 | 0 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-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 | 0.955868401521E-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 | Fist/regtest-4/nh3-meta-walks_2.inp | ||
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 0.014663352649999999 | 0.014663352650400001 | 2.4551e-10 | 0 | 0.146633526500E-01 | 0.146633526504E-01 | 0.146633526500E-01 | 0.146633526507E-01 | 0.146633526479E-01 | 0.146633526488E-01 | 0.146633526479E-01 | 0.146633526488E-01 | 0.146633526501E-01 | 0.146633526522E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-01 | 0.347129306924E-01 | 0.347129306923E-01 | 0.347129306923E-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 | Fist/regtest-5-vib/N3dye_geoopt.inp | ||
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 1503.8296069999999 | 1503.827393 | 4.09156e-06 | 0 | 1503.825642 | 1503.829273 | 1503.825904 | 1503.826387 | 1503.825857 | 1503.826894 | 1503.829558 | 1503.827109 | 1503.824026 | 1503.828579 | 1503.826161 | 1503.828464 | 1503.823835 | 1503.833546 | 1503.830887 | 1503.830748 | 1503.828579 | 1503.829140 | 1503.829275 | 1503.830192 | 1503.827393 | 1503.826365 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp | ||
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 1721.1518249999999 | 1721.1518289999999 | 7.55308e-09 | 0 | 1721.151834 | 1721.151827 | 1721.151833 | 1721.151833 | 1721.151835 | 1721.151832 | 1721.151826 | 1721.151831 | 1721.151838 | 1721.151828 | 1721.151834 | 1721.151829 | 1721.151839 | 1721.151816 | 1721.151823 | 1721.151824 | 1721.151828 | 1721.151827 | 1721.151827 | 1721.151825 | 1721.151831 | 1721.151832 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5-vib/wat_freq_norot.inp | ||
| Fist/regtest-5-vib/wat_mode_sel.inp | 18 | 2.0e-05 | 3370.329819 | 0.999944 | 1 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.325146 | 3370.329819 | 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 | 7.1623150000000004 | 241.48 | 10 | 7.162315 | 1736.718534 | 7.162315 | 7.162315 | 1736.718534 | 7.162315 | 1736.718534 | 7.162315 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5/JAC_us.inp |
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.10945072437 | 0.109450724367 | 2.74096e-11 | 0 | 0.109450724370E+00 | 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 | 0.109450724367E+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 | 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 | 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 | 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 | 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 | Fist/regtest-5/liquid.inp |
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.21873884825500001 | 0.21873884825699999 | 9.14325e-12 | 0 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+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 | 0.218738848257E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.646562668092E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-02 | 0.646562668341E-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 | 0.646562668092E-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 | 0.176743868470E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-01 | 0.176743868465E-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 | 0.176743868470E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 9.90673e-15 | 0 | -77.461096471996342 | -77.461096471996413 | -77.461096471996328 | -77.461096471996356 | -77.461096471996385 | -77.461096471996356 | -77.461096471996370 | -77.461096471996314 | -77.461096471995589 | -77.461096471995617 | -77.461096471996342 | -77.461096471996356 | -77.461096471996356 | -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 | 9.90673e-15 | 0 | -77.461096471996342 | -77.461096471996399 | -77.461096471996328 | -77.461096471996356 | -77.461096471996385 | -77.461096471996356 | -77.461096471996370 | -77.461096471996299 | -77.461096471995589 | -77.461096471995617 | -77.461096471996342 | -77.461096471996356 | -77.461096471996342 | -77.461096471996385 | -77.461096471996385 | -77.461096471996427 | -77.461096471996385 | -77.461096471996385 | -77.461096471996356 | -77.461096471996342 | -77.461096471996470 | -77.461096471995660 | -77.461096471996356 | -77.461096471996299 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | -77.461096471996385 | -77.461096471996385 | 1.10075e-15 | 0 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996427 | -77.461096471996370 | -77.461096471996356 | -77.461096471996385 | -77.461096471996385 | -77.461096471996441 | -77.461096471996385 | -77.461096471996385 | -77.461096471996441 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996470 | -77.461096471996385 | -77.461096471996370 | -77.461096471996342 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | -77.461096471996257 | -77.461096471996242 | 7.70523e-15 | 0 | -77.461096471996242 | -77.461096471996441 | -77.461096471996242 | -77.461096471996242 | -77.461096471996385 | -77.461096471996242 | -77.461096471996399 | -77.461096471996242 | -77.461096471995674 | -77.461096471995674 | -77.461096471996242 | -77.461096471996242 | -77.461096471996257 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996427 | -77.461096471996242 | -77.461096471996242 | -77.461096471996470 | -77.461096471995646 | -77.461096471996285 | -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 | 3.19217e-14 | 0 | -77.461096482422874 | -77.461096482420359 | -77.461096482422832 | -77.461096482422874 | -77.461096482420359 | -77.461096482422874 | -77.461096482420373 | -77.461096482422832 | -77.461096482423628 | -77.461096482423628 | -77.461096482422874 | -77.461096482422874 | -77.461096482422832 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482420359 | -77.461096482424367 | -77.461096482422832 | -77.461096482422832 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | -948.24095020004961 | -948.24095019998583 | 4.41324e-13 | 0 | -948.240950199979125 | -948.240950200404313 | -948.240950199917279 | -948.240950199946383 | -948.240950200039151 | -948.240950199934559 | -948.240950200319730 | -948.240950199913641 | -948.240950199985832 | -948.240950199997087 | -948.240950199964118 | -948.240950199912731 | -948.240950199992881 | -948.240950200181487 | -948.240950200184898 | -948.240950200225825 | -948.240950200019142 | -948.240950200333032 | -948.240950199912731 | -948.240950200049383 | -948.240950199948998 | -948.240950199950930 | -948.240950199952749 | -948.240950200055522 | 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 | 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 | 2.6946999999999998e-06 | 4.1628 | 9 | 0.0000024743 | 0.0000137694 | 0.0000022857 | 0.0000024837 | 0.0000136758 | 0.0000024554 | 0.0000133664 | 0.0000024644 | 0.0000028727 | 0.0000026947 | 0.0000024743 | 0.0000024625 | 0.0000023395 | 0.0000137319 | 0.0000137063 | 0.0000139122 | 0.0000137319 | 0.0000137723 | 0.0000024625 | 0.0000024720 | 0.0000137250 | 0.0000048105 | 0.0000025315 | 0.0000025505 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 7.33927e-16 | 0 | -77.451036391549238 | -77.451036391549238 | -77.451036391549223 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549252 | -77.451036391549181 | -77.451036391549195 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549266 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | 11 | 1.0e-14 | -77.426819124310725 | -77.426819124310725 | 9.17696e-16 | 0 | -77.426819124310725 | -77.426819124310740 | -77.426819124310697 | -77.426819124310725 | -77.426819124310654 | -77.426819124310725 | -77.426819124310725 | -77.426819124310711 | -77.426819124310711 | -77.426819124310697 | -77.426819124310725 | -77.426819124310725 | -77.426819124310711 | -77.426819124310668 | -77.426819124310668 | -77.426819124310740 | -77.426819124310654 | -77.426819124310768 | -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 | -77.401272663672387 | 1.4688e-15 | 0 | -77.401272663672373 | -77.401272663672401 | -77.401272663672373 | -77.401272663672373 | -77.401272663672458 | -77.401272663672387 | -77.401272663672401 | -77.401272663672387 | -77.401272663672344 | -77.401272663672373 | -77.401272663672373 | -77.401272663672373 | -77.401272663672373 | -77.401272663672458 | -77.401272663672501 | -77.401272663672458 | -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 | -77.384190547741852 | 2.57096e-15 | 0 | -77.384190547741795 | -77.384190547742008 | -77.384190547741824 | -77.384190547741824 | -77.384190547742051 | -77.384190547741795 | -77.384190547742037 | -77.384190547741824 | -77.384190547741852 | -77.384190547741852 | -77.384190547741795 | -77.384190547741795 | -77.384190547741795 | -77.384190547742037 | -77.384190547742037 | -77.384190547742051 | -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 | -118.49604932833333 | 1.43912e-15 | 0 | -118.496049328333186 | -118.496049328333470 | -118.496049328333186 | -118.496049328333186 | -118.496049328333413 | -118.496049328333299 | -118.496049328333470 | -118.496049328333243 | -118.496049328333328 | -118.496049328333328 | -118.496049328333243 | -118.496049328333214 | -118.496049328333271 | -118.496049328333413 | -118.496049328333498 | -118.496049328333442 | -118.496049328333413 | -118.496049328333498 | -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 | -118.46682692883985 | 1.19956e-15 | 0 | -118.466826928839851 | -118.466826928839765 | -118.466826928839851 | -118.466826928839907 | -118.466826928839765 | -118.466826928839879 | -118.466826928839765 | -118.466826928839879 | -118.466826928839737 | -118.466826928839851 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839765 | -118.466826928839765 | -118.466826928839708 | -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 | -118.43666446169954 | 3.11966e-15 | 0 | -118.436664461699593 | -118.436664461699309 | -118.436664461699479 | -118.436664461699593 | -118.436664461699365 | -118.436664461699593 | -118.436664461699309 | -118.436664461699536 | -118.436664461699564 | -118.436664461699536 | -118.436664461699706 | -118.436664461699564 | -118.436664461699564 | -118.436664461699309 | -118.436664461699280 | -118.436664461699166 | -118.436664461699309 | -118.436664461699280 | -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 | -118.41991618493495 | 1.20004e-15 | 0 | -118.419916184934948 | -118.419916184934806 | -118.419916184935005 | -118.419916184934948 | -118.419916184934806 | -118.419916184935062 | -118.419916184934806 | -118.419916184935005 | -118.419916184934991 | -118.419916184934991 | -118.419916184934948 | -118.419916184934962 | -118.419916184935019 | -118.419916184934806 | -118.419916184934934 | -118.419916184934991 | -118.419916184934806 | -118.419916184934934 | -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 | -118.42118413265818 | 3.11555e-10 | 0 | -118.421184137358750 | -118.421184095763692 | -118.421184137358864 | -118.421184137358864 | -118.421184095763579 | -118.421184137358750 | -118.421184095763579 | -118.421184137358807 | -118.421184132658126 | -118.421184132658183 | -118.421184137358807 | -118.421184137358821 | -118.421184137358935 | -118.421184095763522 | -118.421184095763635 | -118.421184095763465 | -118.421184095763579 | -118.421184095763465 | -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 | -118.43760092730196 | 2.99619e-10 | 0 | -118.437600962788053 | -118.437600911559315 | -118.437600962788110 | -118.437600962788167 | -118.437600911559429 | -118.437600962788053 | -118.437600911559372 | -118.437600962788110 | -118.437600927301901 | -118.437600927301958 | -118.437600962788110 | -118.437600962788110 | -118.437600962788153 | -118.437600911559429 | -118.437600911559358 | -118.437600911559301 | -118.437600911559429 | -118.437600911559187 | -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 | -118.43696991873783 | 2.16332e-09 | 0 | -118.436969918737873 | -118.436969662520681 | -118.436969918737759 | -118.436969918737930 | -118.436969662520738 | -118.436969918737930 | -118.436969662520681 | -118.436969918737873 | -118.436970047130544 | -118.436970047130544 | -118.436969918737987 | -118.436969918737887 | -118.436969918737830 | -118.436969662520795 | -118.436969662520966 | -118.436969662520738 | -118.436969662520795 | -118.436969662520568 | -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 | -118.44029793454906 | 2.10578e-09 | 0 | -118.440298183958134 | -118.440297889293532 | -118.440298183958078 | -118.440298183958248 | -118.440297889293532 | -118.440298183958134 | -118.440297889293419 | -118.440298183958134 | -118.440297934549065 | -118.440297934549065 | -118.440298183958134 | -118.440298183958163 | -118.440298183958049 | -118.440297889293419 | -118.440297889293447 | -118.440297889293447 | -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 | -118.49604965305576 | 1.19927e-15 | 0 | -118.496049653055763 | -118.496049653055678 | -118.496049653055820 | -118.496049653055707 | -118.496049653055678 | -118.496049653055763 | -118.496049653055735 | -118.496049653055763 | -118.496049653055735 | -118.496049653055763 | -118.496049653055763 | -118.496049653055792 | -118.496049653055792 | -118.496049653055621 | -118.496049653055763 | -118.496049653055877 | -118.496049653055621 | -118.496049653055763 | -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 | -118.46682673573552 | 1.55943e-15 | 0 | -118.466826735735538 | -118.466826735735395 | -118.466826735735538 | -118.466826735735538 | -118.466826735735424 | -118.466826735735538 | -118.466826735735424 | -118.466826735735481 | -118.466826735735580 | -118.466826735735580 | -118.466826735735538 | -118.466826735735580 | -118.466826735735580 | -118.466826735735339 | -118.466826735735381 | -118.466826735735495 | -118.466826735735339 | -118.466826735735438 | -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 | -118.43666351510608 | 1.31986e-15 | 0 | -118.436663515106090 | -118.436663515106204 | -118.436663515105948 | -118.436663515105977 | -118.436663515106147 | -118.436663515105920 | -118.436663515106204 | -118.436663515105920 | -118.436663515106133 | -118.436663515106133 | -118.436663515105977 | -118.436663515106019 | -118.436663515106019 | -118.436663515106147 | -118.436663515105963 | -118.436663515106076 | -118.436663515106090 | -118.436663515106076 | -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 | -118.419914424522688 | -118.419914424522517 | -118.419914424522631 | -118.419914424522631 | -118.419914424522574 | -118.419914424522688 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522688 | -118.419914424522517 | -118.419914424522517 | -118.419914424522688 | -118.419914424522744 | -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 | -77.447361627232738 | 1.46792e-15 | 0 | -77.447361627232752 | -77.447361627232652 | -77.447361627232766 | -77.447361627232766 | -77.447361627232681 | -77.447361627232752 | -77.447361627232667 | -77.447361627232780 | -77.447361627232851 | -77.447361627232851 | -77.447361627232766 | -77.447361627232738 | -77.447361627232766 | -77.447361627232667 | -77.447361627232652 | -77.447361627232624 | -77.447361627232681 | -77.447361627232738 | -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 | -77.423550550309514 | 2.93675e-15 | 0 | -77.423550550309457 | -77.423550550309741 | -77.423550550309429 | -77.423550550309457 | -77.423550550309713 | -77.423550550309457 | -77.423550550309727 | -77.423550550309486 | -77.423550550309514 | -77.423550550309542 | -77.423550550309486 | -77.423550550309471 | -77.423550550309486 | -77.423550550309685 | -77.423550550309727 | -77.423550550309727 | -77.423550550309741 | -77.423550550309699 | -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 | -118.496676418722274 | -118.496676418722132 | -118.496676418722188 | -118.496676418722387 | -118.496676418722075 | -118.496676418722330 | -118.496676418722132 | -118.496676418722217 | -118.496676418722245 | -118.496676418722132 | -118.496676418722217 | -118.496676418722217 | -118.496676418722558 | -118.496676418722416 | -118.496676418722359 | -118.496676418722501 | -118.496676418722473 | -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 | -118.4682009502198 | 4.31838e-15 | 0 | -118.468200950219966 | -118.468200950219625 | -118.468200950219909 | -118.468200950220080 | -118.468200950219483 | -118.468200950220023 | -118.468200950219540 | -118.468200950220023 | -118.468200950219796 | -118.468200950219767 | -118.468200950220023 | -118.468200950220051 | -118.468200950219995 | -118.468200950219398 | -118.468200950219483 | -118.468200950219426 | -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 | -77.451043466455303 | 1.10089e-15 | 0 | -77.451043466455289 | -77.451043466455260 | -77.451043466455317 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | -77.451043466455232 | -77.451043466455332 | -77.451043466455360 | -77.451043466455346 | -77.451043466455289 | -77.451043466455317 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455232 | -77.451043466455218 | -77.451043466455303 | -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 | -77.422933585101347 | 1.10129e-15 | 0 | -77.422933585101291 | -77.422933585101376 | -77.422933585101305 | -77.422933585101319 | -77.422933585101404 | -77.422933585101305 | -77.422933585101404 | -77.422933585101319 | -77.422933585101376 | -77.422933585101376 | -77.422933585101319 | -77.422933585101333 | -77.422933585101319 | -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 | -118.50837955361827 | 1.79872e-15 | 0 | -118.508379553618425 | -118.508379553618113 | -118.508379553618369 | -118.508379553618482 | -118.508379553618170 | -118.508379553618425 | -118.508379553618056 | -118.508379553618425 | -118.508379553618269 | -118.508379553618269 | -118.508379553618482 | -118.508379553618411 | -118.508379553618354 | -118.508379553618170 | -118.508379553618212 | -118.508379553618155 | -118.508379553618227 | -118.508379553618099 | -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 | -118.50672602045992 | 4.07714e-15 | 0 | -118.506726020459837 | -118.506726020460064 | -118.506726020459894 | -118.506726020459780 | -118.506726020460292 | -118.506726020459837 | -118.506726020460178 | -118.506726020459837 | -118.506726020459922 | -118.506726020460007 | -118.506726020459780 | -118.506726020459766 | -118.506726020459823 | -118.506726020460349 | -118.506726020460221 | -118.506726020460164 | -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 | -77.451036422535807 | 1.46785e-15 | 0 | -77.451036422535751 | -77.451036422535921 | -77.451036422535751 | -77.451036422535751 | -77.451036422535907 | -77.451036422535751 | -77.451036422535879 | -77.451036422535736 | -77.451036422535807 | -77.451036422535807 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535893 | -77.451036422535893 | -77.451036422535879 | -77.451036422535879 | -77.451036422535864 | -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 | -77.426818554410261 | 7.34157e-16 | 0 | -77.426818554410275 | -77.426818554410261 | -77.426818554410247 | -77.426818554410275 | -77.426818554410232 | -77.426818554410261 | -77.426818554410247 | -77.426818554410289 | -77.426818554410204 | -77.426818554410204 | -77.426818554410275 | -77.426818554410289 | -77.426818554410289 | -77.426818554410247 | -77.426818554410232 | -77.426818554410261 | -77.426818554410232 | -77.426818554410289 | -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 | 1.1016e-15 | 0 | -77.401271299843842 | -77.401271299843856 | -77.401271299843842 | -77.401271299843827 | -77.401271299843870 | -77.401271299843827 | -77.401271299843899 | -77.401271299843827 | -77.401271299843799 | -77.401271299843799 | -77.401271299843813 | -77.401271299843842 | -77.401271299843827 | -77.401271299843870 | -77.401271299843913 | -77.401271299843927 | -77.401271299843842 | -77.401271299843899 | -77.401271299843842 | -77.401271299843842 | -77.401271299843913 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp | 11 | 1.0e-14 | -77.384189078997920 | -77.384189078997892 | 7.34561e-16 | 0 | -77.384189078997920 | -77.384189078997835 | -77.384189078997906 | -77.384189078997935 | -77.384189078997878 | -77.384189078997920 | -77.384189078997892 | -77.384189078997892 | -77.384189078997892 | -77.384189078997920 | -77.384189078997920 | -77.384189078997949 | -77.384189078997935 | -77.384189078997892 | -77.384189078997892 | -77.384189078997835 | -77.384189078997892 | -77.384189078997863 | -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 | -77.223324647984981 | 4.85268e-13 | 0 | -77.223324647984967 | -77.223324647984953 | -77.223324647984981 | -77.223324647987056 | -77.223324647985493 | -77.223324647985564 | -77.223324647985493 | -77.223324647985592 | -77.223324647987965 | -77.223324647987965 | -77.223324647984825 | -77.223324647972419 | -77.223324647972433 | -77.223324647984754 | -77.223324647972433 | -77.223324647972504 | -77.223324647986928 | -77.223324647984754 | -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 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420373 | -77.461096482420288 | -77.461096482420345 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | |||
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | -77.461096482422946 | -77.461096482422946 | 3.33893e-14 | 0 | -77.461096482423017 | -77.461096482420359 | -77.461096482422974 | -77.461096482423017 | -77.461096482420359 | -77.461096482423017 | -77.461096482420373 | -77.461096482422946 | -77.461096482423812 | -77.461096482423827 | -77.461096482423017 | -77.461096482423017 | -77.461096482422946 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420388 | -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 | -118.53015882785299 | 7.26547e-14 | 0 | -118.530158827853711 | -118.530158827845440 | -118.530158827853768 | -118.530158827853711 | -118.530158827844645 | -118.530158827853882 | -118.530158827845554 | -118.530158827853768 | -118.530158827852986 | -118.530158827852986 | -118.530158827853597 | -118.530158827853725 | -118.530158827853782 | -118.530158827844701 | -118.530158827844545 | -118.530158827845000 | -118.530158827844645 | -118.530158827844943 | -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 | -118.53015882785155 | 4.83166e-14 | 0 | -118.530158827850585 | -118.530158827852148 | -118.530158827851039 | -118.530158827851665 | -118.530158827852489 | -118.530158827851153 | -118.530158827852944 | -118.530158827851551 | -118.530158827852517 | -118.530158827852460 | -118.530158827850698 | -118.530158827846378 | -118.530158827851764 | -118.530158827854819 | -118.530158827848567 | -118.530158827846208 | -118.530158827854763 | -118.530158827857278 | -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 | -118.5301588278549 | 6.95375e-15 | 0 | -118.530158827854791 | -118.530158827854819 | -118.530158827854649 | -118.530158827854791 | -118.530158827855445 | -118.530158827854819 | -118.530158827855246 | -118.530158827854649 | -118.530158827855630 | -118.530158827855601 | -118.530158827854905 | -118.530158827854834 | -118.530158827854692 | -118.530158827855729 | -118.530158827855686 | -118.530158827855630 | -118.530158827855217 | -118.530158827855516 | -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 | -77.461096432231216 | 4.76991e-15 | 0 | -77.461096432231159 | -77.461096432231258 | -77.461096432231145 | -77.461096432231159 | -77.461096432231216 | -77.461096432231159 | -77.461096432231301 | -77.461096432231159 | -77.461096432231315 | -77.461096432231315 | -77.461096432230846 | -77.461096432231159 | -77.461096432231159 | -77.461096432231230 | -77.461096432231216 | -77.461096432231301 | -77.461096432231230 | -77.461096432231258 | -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 | -77.448416774070552 | 9.83582e-11 | 0 | -77.448416774070552 | -77.448416774070481 | -77.448416774070552 | -77.448416774070537 | -77.448416774070637 | -77.448416774070679 | -77.448416774070765 | -77.448416774070651 | -77.448416774070907 | -77.448416774070921 | -77.448416774070537 | -77.448416773646642 | -77.448416774070679 | -77.448416766453406 | -77.448416767350039 | -77.448416774070566 | -77.448416766452866 | -77.448416774070495 | -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 | -77.448416774068647 | 2.31195e-14 | 0 | -77.448416774069074 | -77.448416774069969 | -77.448416774068022 | -77.448416774068065 | -77.448416774067127 | -77.448416774067780 | -77.448416774066857 | -77.448416774068647 | -77.448416774070139 | -77.448416774067908 | -77.448416774068036 | -77.448416774069059 | -77.448416774068562 | -77.448416774068875 | -77.448416774069202 | -77.448416774068832 | -77.448416774069443 | -77.448416774066956 | -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 | -77.448416774070694 | 4.03674e-15 | 0 | -77.448416774070651 | -77.448416774070878 | -77.448416774070651 | -77.448416774070651 | -77.448416774070978 | -77.448416774070608 | -77.448416774070921 | -77.448416774070608 | -77.448416774070708 | -77.448416774070694 | -77.448416774070623 | -77.448416774070580 | -77.448416774070637 | -77.448416774071006 | -77.448416774070964 | -77.448416774070850 | -77.448416774070907 | -77.448416774070893 | -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 | -77.447361627232738 | 1.46792e-15 | 0 | -77.447361627232752 | -77.447361627232652 | -77.447361627232738 | -77.447361627232766 | -77.447361627232681 | -77.447361627232752 | -77.447361627232709 | -77.447361627232780 | -77.447361627232851 | -77.447361627232851 | -77.447361627232766 | -77.447361627232738 | -77.447361627232766 | -77.447361627232667 | -77.447361627232652 | -77.447361627232624 | -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 | 1.19955e-15 | 0 | -118.468476040377197 | -118.468476040377340 | -118.468476040377197 | -118.468476040377197 | -118.468476040377169 | -118.468476040377197 | -118.468476040377169 | -118.468476040377254 | -118.468476040377169 | -118.468476040377169 | -118.468476040377197 | -118.468476040377226 | -118.468476040377169 | -118.468476040377112 | -118.468476040377141 | -118.468476040377311 | -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 | -77.400614122543715 | 1.83601e-15 | 0 | -77.400614122543701 | -77.400614122543772 | -77.400614122543672 | -77.400614122543743 | -77.400614122543729 | -77.400614122543729 | -77.400614122543857 | -77.400614122543715 | -77.400614122543701 | -77.400614122543672 | -77.400614122543715 | -77.400614122543701 | -77.400614122543715 | -77.400614122543729 | -77.400614122543772 | -77.400614122543729 | -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 | -77.451043466455289 | 9.17409e-16 | 0 | -77.451043466455289 | -77.451043466455260 | -77.451043466455303 | -77.451043466455303 | -77.451043466455218 | -77.451043466455303 | -77.451043466455275 | -77.451043466455332 | -77.451043466455346 | -77.451043466455346 | -77.451043466455289 | -77.451043466455317 | -77.451043466455317 | -77.451043466455218 | -77.451043466455218 | -77.451043466455275 | -77.451043466455218 | -77.451043466455289 | -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 | -118.46179904311477 | 3.71881e-15 | 0 | -118.461799043114780 | -118.461799043115093 | -118.461799043114723 | -118.461799043114752 | -118.461799043115093 | -118.461799043114752 | -118.461799043115207 | -118.461799043114752 | -118.461799043114709 | -118.461799043114709 | -118.461799043114723 | -118.461799043114766 | -118.461799043114766 | -118.461799043115150 | -118.461799043115136 | -118.461799043115192 | -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 | -77.400354384089681 | 2.20322e-15 | 0 | -77.400354384089582 | -77.400354384089738 | -77.400354384089539 | -77.400354384089638 | -77.400354384089695 | -77.400354384089610 | -77.400354384089752 | -77.400354384089567 | -77.400354384089681 | -77.400354384089695 | -77.400354384089638 | -77.400354384089610 | -77.400354384089553 | -77.400354384089724 | -77.400354384089724 | -77.400354384089852 | -77.400354384089724 | -77.400354384089738 | -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 | 7.33927e-16 | 0 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549295 | -77.451036391549238 | -77.451036391549181 | -77.451036391549181 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -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 | -118.46306679326642 | 1.1996e-15 | 0 | -118.463066793266336 | -118.463066793266393 | -118.463066793266279 | -118.463066793266336 | -118.463066793266449 | -118.463066793266279 | -118.463066793266506 | -118.463066793266279 | -118.463066793266336 | -118.463066793266336 | -118.463066793266336 | -118.463066793266421 | -118.463066793266421 | -118.463066793266449 | -118.463066793266478 | -118.463066793266478 | -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 | 7.34391e-16 | 0 | -77.402157165972909 | -77.402157165972966 | -77.402157165972909 | -77.402157165972881 | -77.402157165972980 | -77.402157165972937 | -77.402157165972994 | -77.402157165972937 | -77.402157165972881 | -77.402157165972895 | -77.402157165972909 | -77.402157165972909 | -77.402157165972909 | -77.402157165972994 | -77.402157165972937 | -77.402157165972994 | -77.402157165972994 | -77.402157165972952 | -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 | 7.33927e-16 | 0 | -77.451036391549238 | -77.451036391549266 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549181 | -77.451036391549195 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -77.451036391549238 | -77.451036391549252 | -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 | -118.46306737391549 | 3.35889e-15 | 0 | -118.463067373915493 | -118.463067373915152 | -118.463067373915550 | -118.463067373915521 | -118.463067373915095 | -118.463067373915578 | -118.463067373915095 | -118.463067373915521 | -118.463067373915464 | -118.463067373915578 | -118.463067373915493 | -118.463067373915521 | -118.463067373915521 | -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 | -77.402162598499288 | 1.46878e-15 | 0 | -77.402162598499288 | -77.402162598499174 | -77.402162598499302 | -77.402162598499316 | -77.402162598499260 | -77.402162598499316 | -77.402162598499274 | -77.402162598499345 | -77.402162598499174 | -77.402162598499203 | -77.402162598499316 | -77.402162598499345 | -77.402162598499345 | -77.402162598499260 | -77.402162598499274 | -77.402162598499189 | -77.402162598499260 | -77.402162598499231 | -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 | 2.27909e-15 | 0 | -118.471207246616927 | -118.471207246616927 | -118.471207246616871 | -118.471207246616927 | -118.471207246617155 | -118.471207246616984 | -118.471207246617041 | -118.471207246617041 | -118.471207246616885 | -118.471207246616885 | -118.471207246616984 | -118.471207246616970 | -118.471207246617027 | -118.471207246617155 | -118.471207246617254 | -118.471207246616970 | -118.471207246617212 | -118.471207246617084 | -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 | 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 | 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 | 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 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | |||
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | -619.588154772236749 | -619.5881547722355 | 1.87158e-14 | 0 | -619.588154772236749 | -619.588154772230041 | -619.588154772238227 | -619.588154772234816 | -619.588154772227767 | -619.588154772235612 | -619.588154772231633 | -619.588154772237203 | -619.588154772237544 | -619.588154772237544 | -619.588154772235498 | -619.588154772236635 | -619.588154772237090 | -619.588154772226858 | -619.588154772223902 | -619.588154772229586 | -619.588154772226403 | -619.588154772229586 | -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 | 7.34162e-16 | 0 | -77.426302152735047 | -77.426302152734991 | -77.426302152735047 | -77.426302152735033 | -77.426302152735062 | -77.426302152735033 | -77.426302152735005 | -77.426302152735062 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735062 | -77.426302152735062 | -77.426302152735019 | -77.426302152735047 | -77.426302152735019 | -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 | -77.37944057424798 | 2.20382e-15 | 0 | -77.379440574247923 | -77.379440574248093 | -77.379440574247909 | -77.379440574247965 | -77.379440574248093 | -77.379440574247937 | -77.379440574248150 | -77.379440574247909 | -77.379440574247980 | -77.379440574247980 | -77.379440574247965 | -77.379440574247937 | -77.379440574247937 | -77.379440574248079 | -77.379440574248108 | -77.379440574248136 | -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 | -77.37216049554003 | 1.10201e-15 | 0 | -77.372160495540030 | -77.372160495540015 | -77.372160495540030 | -77.372160495540058 | -77.372160495539958 | -77.372160495540072 | -77.372160495540015 | -77.372160495540072 | -77.372160495540044 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540044 | -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 | 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 | 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 | 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 | 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 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -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 | 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 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp | 11 | 3.0e-12 | -0.000728285693633 | -0.00072828569363299995 | 0 | 0 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | -0.000728285693633 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.051399456590101 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.040180698535281 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp | 11 | 1.0e-13 | -0.014239528328878001 | -0.014239528328878001 | 7.01709e-14 | 0 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp | 11 | 9.0e-12 | 0.000223097362743 | 0.00022309736274300001 | 4.48229e-12 | 0 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 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 | 0.000223097362744 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.240496263356152 | -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 | -0.186788602367863 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.186788602367863 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-gauss/pntcs-pntcs.inp |
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -35.644084174653557 | -35.644084174653571 | 6.17966e-15 | 0 | -35.644084174653521 | -35.644084174653621 | -35.644084174653443 | -35.644084174653571 | -35.644084174653564 | -35.644084174653550 | -35.644084174653642 | -35.644084174653543 | -35.644084174653528 | -35.644084174653536 | -35.644084174653536 | -35.644084174653571 | -35.644084174653649 | -35.644084174653713 | -35.644084174653791 | -35.644084174653777 | -35.644084174653713 | -35.644084174653685 | -35.644084174653571 | -35.644084174653479 | -35.644084174653734 | -35.644084174653472 | -35.644084174653543 | -35.644084174653557 | 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 | -35.64408415205115 | 3.98428e-10 | 0 | -35.644084166105984 | -35.644084152123177 | -35.644084166183987 | -35.644084151415477 | -35.644084151050521 | -35.644084152051150 | -35.644084152019744 | -35.644084152109414 | -35.644084165887570 | -35.644084152038310 | -35.644084151066124 | -35.644084152006634 | -35.644084152075379 | -35.644084152124378 | -35.644084164962827 | -35.644084152081703 | -35.644084152021556 | -35.644084150951791 | -35.644084152006634 | -35.644084152123689 | -35.644084151415171 | -35.644084152086378 | -35.644084166252753 | -35.644084151283536 | 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 | -35.644084203938533 | 8.13323e-14 | 0 | -35.644084203937524 | -35.644084203937375 | -35.644084203939109 | -35.644084203937943 | -35.644084203937553 | -35.644084203940061 | -35.644084203938974 | -35.644084203938291 | -35.644084203938668 | -35.644084203938597 | -35.644084203938348 | -35.644084203939080 | -35.644084203938135 | -35.644084203938029 | -35.644084203937894 | -35.644084203938618 | -35.644084203938526 | -35.644084203935691 | -35.644084203939080 | -35.644084203938533 | -35.644084203935634 | -35.644084203938817 | -35.644084203938668 | -35.644084203939315 | 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 | -35.644084204218757 | 2.58893e-10 | 0 | -35.644084204959960 | -35.644084204949593 | -35.644084204218757 | -35.644084194990754 | -35.644084202618018 | -35.644084204061656 | -35.644084195425705 | -35.644084195580135 | -35.644084204228562 | -35.644084203587362 | -35.644084204450451 | -35.644084195435497 | -35.644084204961061 | -35.644084204710161 | -35.644084204660764 | -35.644084201164020 | -35.644084204707546 | -35.644084204441626 | -35.644084195435497 | -35.644084203564134 | -35.644084204033035 | -35.644084205175837 | -35.644084204950900 | -35.644084204938260 | 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 | -1210.5629192021411 | 1.05745e-12 | 0 | -1210.562919202424382 | -1210.562919201777504 | -1210.562919201928935 | -1210.562919202249532 | -1210.562919201553996 | -1210.562919201554223 | -1210.562919202141074 | -1210.562919201883460 | -1210.562919203421188 | -1210.562919201617888 | -1210.562919201553541 | -1210.562919202425292 | -1210.562919203239517 | -1210.562919202425292 | -1210.562919201793193 | -1210.562919202232933 | -1210.562919202383000 | -1210.562919202228386 | -1210.562919202425292 | -1210.562919201110617 | -1210.562919201792738 | -1210.562919202544890 | -1210.562919201196792 | -1210.562919201775458 | Fist/regtest-opt/cell_opt_constraint_none.inp |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | -1210.460826328278017 | -1210.4608263284529 | 4.0536e-13 | 0 | -1210.460826328215944 | -1210.460826328808480 | -1210.460826328016765 | -1210.460826328279609 | -1210.460826328943540 | -1210.460826328303483 | -1210.460826328177063 | -1210.460826328509029 | -1210.460826328502662 | -1210.460826328530629 | -1210.460826328453550 | -1210.460826328303938 | -1210.460826328527219 | -1210.460826328278699 | -1210.460826328203211 | -1210.460826328493567 | -1210.460826328453322 | -1210.460826328599296 | -1210.460826328303938 | -1210.460826328943540 | -1210.460826328279836 | -1210.460826328452870 | -1210.460826328381472 | -1210.460826328268922 | Fist/regtest-opt/cell_opt_constraint_xy.inp |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | -1210.524637046745283 | -1210.5246370467464 | 1.8182e-13 | 0 | -1210.524637046745511 | -1210.524637046966518 | -1210.524637046963335 | -1210.524637046745283 | -1210.524637046745511 | -1210.524637046745511 | -1210.524637046886255 | -1210.524637046922180 | -1210.524637046758926 | -1210.524637046712769 | -1210.524637046746420 | -1210.524637046746420 | -1210.524637046951511 | -1210.524637046745511 | -1210.524637046746420 | -1210.524637046891030 | -1210.524637046745738 | -1210.524637046905127 | -1210.524637046746420 | -1210.524637046745738 | -1210.524637046745283 | -1210.524637046745740 | -1210.524637046778935 | -1210.524637046751650 | Fist/regtest-opt/cell_opt_constraint_z.inp |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | -35.644084205321462 | -35.644084205321548 | 3.38884e-15 | 0 | -35.644084205321462 | -35.644084205321462 | -35.644084205321462 | -35.644084205321626 | -35.644084205321448 | -35.644084205321548 | -35.644084205321477 | -35.644084205321548 | -35.644084205321562 | -35.644084205321555 | -35.644084205321626 | -35.644084205321668 | -35.644084205321647 | -35.644084205321505 | -35.644084205321526 | -35.644084205321519 | -35.644084205321484 | -35.644084205321519 | -35.644084205321668 | -35.644084205321583 | -35.644084205321654 | -35.644084205321512 | -35.644084205321562 | -35.644084205321640 | Fist/regtest-opt/cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | -35.644084205340675 | -35.64408420534069 | 2.99016e-15 | 0 | -35.644084205340619 | -35.644084205340633 | -35.644084205340647 | -35.644084205340704 | -35.644084205340697 | -35.644084205340690 | -35.644084205340718 | -35.644084205340711 | -35.644084205340633 | -35.644084205340633 | -35.644084205340704 | -35.644084205340732 | -35.644084205340789 | -35.644084205340619 | -35.644084205340747 | -35.644084205340747 | -35.644084205340619 | -35.644084205340683 | -35.644084205340732 | -35.644084205340654 | -35.644084205340619 | -35.644084205340583 | -35.644084205340711 | -35.644084205340683 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 2.0e-14 | -35.644084195146633 | -35.644084195146668 | 4.18622e-15 | 0 | -35.644084195146561 | -35.644084195146533 | -35.644084195146647 | -35.644084195146633 | -35.644084195146817 | -35.644084195146647 | -35.644084195146604 | -35.644084195146633 | -35.644084195146668 | -35.644084195146682 | -35.644084195146611 | -35.644084195146746 | -35.644084195146789 | -35.644084195146789 | -35.644084195146654 | -35.644084195146675 | -35.644084195146682 | -35.644084195146576 | -35.644084195146746 | -35.644084195146625 | -35.644084195146590 | -35.644084195146675 | -35.644084195146696 | -35.644084195146668 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 1.0e-11 | -35.644084204213243 | -35.644084204253126 | 4.23486e-12 | 0 | -35.644084204197767 | -35.644084204216064 | -35.644084204189504 | -35.644084204265226 | -35.644084204254213 | -35.644084204262825 | -35.644084204260665 | -35.644084204253943 | -35.644084204217378 | -35.644084204183528 | -35.644084204263677 | -35.644084204262342 | -35.644084204264828 | -35.644084204209662 | -35.644084204248188 | -35.644084204225749 | -35.644084204253772 | -35.644084204229394 | -35.644084204262342 | -35.644084204260714 | -35.644084204102178 | -35.644084204253126 | -35.644084204176110 | -35.644084204132071 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | -35.644084195558335 | -35.644084190303211 | 4.73116e-10 | 0 | -35.644084196494788 | -35.644084188197908 | -35.644084194352629 | -35.644084193847938 | -35.644084191846815 | -35.644084186216602 | -35.644084190303211 | -35.644084186066685 | -35.644084205295584 | -35.644084196528929 | -35.644084193311961 | -35.644084173439424 | -35.644084187890620 | -35.644084204717657 | -35.644084186040928 | -35.644084180212083 | -35.644084185835048 | -35.644084204969907 | -35.644084173439424 | -35.644084182622706 | -35.644084182385662 | -35.644084199287633 | -35.644084186278164 | -35.644084204985141 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | -129.12247913626771 | -129.12247913599333 | 5.09499e-11 | 0 | -129.122479135993331 | -129.122479138891947 | -129.122479136079676 | -129.122479135148637 | -129.122479138985170 | -129.122479136979223 | -129.122479142487208 | -129.122479135986424 | -129.122479130209740 | -129.122479130254334 | -129.122479136442735 | -129.122479134797857 | -129.122479134836766 | -129.122479140394404 | -129.122479138863980 | -129.122479142572104 | -129.122479141473292 | -129.122479142042550 | -129.122479134797857 | -129.122479133469483 | -129.122479139368068 | -129.122479129880276 | -129.122479135456047 | -129.122479134901255 | Fist/regtest-opt/cell_sym_cubic.inp |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | -129.05206532770148 | -129.05206533160626 | 1.18545e-10 | 0 | -129.052065320037769 | -129.052065331606258 | -129.052065329991990 | -129.052065316307790 | -129.052065325981090 | -129.052065326476026 | -129.052065332228352 | -129.052065327962424 | -129.052065325935587 | -129.052065334970990 | -129.052065331354612 | -129.052065339724038 | -129.052065332207889 | -129.052065332849679 | -129.052065334044073 | -129.052065333813971 | -129.052065331543218 | -129.052065328188888 | -129.052065339724038 | -129.052065334598041 | -129.052065333222885 | -129.052065329307283 | -129.052065336755476 | -129.052065336895254 | Fist/regtest-opt/cell_sym_hexagonal.inp |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | -129.28637033131494 | -129.28637033339362 | 4.50067e-10 | 0 | -129.286370283647670 | -129.286370353414242 | -129.286370314882731 | -129.286370336143648 | -129.286370295889157 | -129.286370296075631 | -129.286370391581130 | -129.286370318446757 | -129.286370326643208 | -129.286370344028967 | -129.286370308650561 | -129.286370340487650 | -129.286370300657069 | -129.286370353596340 | -129.286370344334074 | -129.286370304642332 | -129.286370346389589 | -129.286370346523455 | -129.286370340487650 | -129.286370278971447 | -129.286370311601587 | -129.286370366815703 | -129.286370320299710 | -129.286370333393620 | Fist/regtest-opt/cell_sym_monoclinic.inp |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | -129.23692670296523 | -129.23692670286141 | 8.03366e-13 | 0 | -129.236926702965235 | -129.236926702831596 | -129.236926702916662 | -129.236926702880368 | -129.236926702891225 | -129.236926702889178 | -129.236926702802975 | -129.236926702902480 | -129.236926702835376 | -129.236926702836570 | -129.236926702881192 | -129.236926702861410 | -129.236926702933090 | -129.236926702846745 | -129.236926702782711 | -129.236926702772678 | -129.236926702797973 | -129.236926702769665 | -129.236926702861410 | -129.236926702889406 | -129.236926702935591 | -129.236926702838190 | -129.236926702957305 | -129.236926702840890 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | -129.28637032411459 | -129.28637032411459 | 4.64216e-10 | 0 | -129.286370295064387 | -129.286370365657149 | -129.286370305804041 | -129.286370352055627 | -129.286370324114586 | -129.286370303598829 | -129.286370348087360 | -129.286370327703423 | -129.286370322585611 | -129.286370331481891 | -129.286370296296155 | -129.286370316018008 | -129.286370327651497 | -129.286370339908160 | -129.286370324242114 | -129.286370327621341 | -129.286370349348402 | -129.286370264097741 | -129.286370316018008 | -129.286370335813046 | -129.286370331964605 | -129.286370284778258 | -129.286370305259766 | -129.286370311142150 | Fist/regtest-opt/cell_sym_none.inp |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | -129.28636945323004 | -129.28636945354606 | 8.28669e-12 | 0 | -129.286369453583376 | -129.286369452966198 | -129.286369453714741 | -129.286369453607932 | -129.286369452586484 | -129.286369453658892 | -129.286369452687921 | -129.286369453673331 | -129.286369453310868 | -129.286369453321242 | -129.286369453590282 | -129.286369453562031 | -129.286369453546058 | -129.286369452610813 | -129.286369452474702 | -129.286369453061923 | -129.286369452773528 | -129.286369452754485 | -129.286369453562031 | -129.286369453620296 | -129.286369452723392 | -129.286369453366859 | -129.286369453768998 | -129.286369453715508 | Fist/regtest-opt/cell_sym_orthorhombic.inp |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | -129.03437105082563 | -129.03437105082799 | 5.48459e-14 | 0 | -129.034371050829662 | -129.034371050827531 | -129.034371050829463 | -129.034371050829606 | -129.034371050827986 | -129.034371050828923 | -129.034371050824433 | -129.034371050830174 | -129.034371050825087 | -129.034371050825342 | -129.034371050828895 | -129.034371050829691 | -129.034371050830117 | -129.034371050824518 | -129.034371050821051 | -129.034371050820909 | -129.034371050826479 | -129.034371050821761 | -129.034371050829691 | -129.034371050830259 | -129.034371050821534 | -129.034371050825428 | -129.034371050829577 | -129.034371050829122 | Fist/regtest-opt/cell_sym_rhombohedral.inp |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.2369243617301 | 1.1323e-09 | 0 | -129.236924349628083 | -129.236924465909937 | -129.236924322051607 | -129.236924327894599 | -129.236924475098789 | -129.236924361730104 | -129.236924468833280 | -129.236924302761963 | -129.236924348690536 | -129.236924345797576 | -129.236924344181119 | -129.236924367349758 | -129.236924328675656 | -129.236924508064590 | -129.236924474171275 | -129.236924446906528 | -129.236924470335708 | -129.236924458926552 | -129.236924367349758 | -129.236924353412832 | -129.236924456758317 | -129.236924365082928 | -129.236924334620824 | -129.236924340929590 | Fist/regtest-opt/cell_sym_tetragonal.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | -129.2369243617301 | -129.2369243617301 | 1.1323e-09 | 0 | -129.236924349628083 | -129.236924466778532 | -129.236924322913467 | -129.236924327894599 | -129.236924479280447 | -129.236924361730104 | -129.236924448130225 | -129.236924323997584 | -129.236924352897802 | -129.236924352475967 | -129.236924344181119 | -129.236924367349758 | -129.236924317487649 | -129.236924508064590 | -129.236924474171275 | -129.236924446134168 | -129.236924470335708 | -129.236924478850682 | -129.236924367349758 | -129.236924353412832 | -129.236924456758317 | -129.236924365082928 | -129.236924360605826 | -129.236924312529794 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | -129.22195126442756 | -129.22195126575539 | 7.63628e-09 | 0 | -129.221950279054965 | -129.221950279301780 | -129.221951276187156 | -129.221951278004383 | -129.221950279017904 | -129.221951268571416 | -129.221951291441201 | -129.221951269532980 | -129.221950279268583 | -129.221950279146597 | -129.221951264348434 | -129.221950278996019 | -129.221951277285143 | -129.221951281254348 | -129.221950279033933 | -129.221951281932547 | -129.221951281213990 | -129.221951284332789 | -129.221950278996019 | -129.221951270673486 | -129.221950278992210 | -129.221950279366837 | -129.221950278980216 | -129.221951265755393 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp |
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | -129.12318608682179 | -129.12318608682077 | 4.22617e-14 | 0 | -129.123186086821761 | -129.123186086826081 | -129.123186086819913 | -129.123186086820766 | -129.123186086818833 | -129.123186086822585 | -129.123186086826223 | -129.123186086819601 | -129.123186086819061 | -129.123186086818180 | -129.123186086822216 | -129.123186086820084 | -129.123186086822727 | -129.123186086825143 | -129.123186086824660 | -129.123186086825370 | -129.123186086824177 | -129.123186086825513 | -129.123186086820084 | -129.123186086815622 | -129.123186086820510 | -129.123186086819231 | -129.123186086822869 | -129.123186086816247 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | -129.28637032103501 | -129.28637031601801 | 6.11564e-10 | 0 | -129.286370295064387 | -129.286370336305481 | -129.286370273238958 | -129.286370352055627 | -129.286370324114586 | -129.286370322645837 | -129.286370356510758 | -129.286370278753793 | -129.286370295542127 | -129.286370315031149 | -129.286370296296155 | -129.286370316018008 | -129.286370305263347 | -129.286370339908160 | -129.286370324242114 | -129.286370236951058 | -129.286370349348402 | -129.286370312339756 | -129.286370316018008 | -129.286370335813046 | -129.286370331964605 | -129.286370284778258 | -129.286370295536472 | -129.286370327344542 | Fist/regtest-opt/cell_sym_triclinic.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -34.187394923767854 | -34.18739492376789 | 1.45486e-15 | 0 | -34.187394923767854 | -34.187394923767897 | -34.187394923767854 | -34.187394923767869 | -34.187394923767918 | -34.187394923767862 | -34.187394923767897 | -34.187394923767847 | -34.187394923767897 | -34.187394923767904 | -34.187394923767854 | -34.187394923767862 | -34.187394923767847 | -34.187394923767897 | -34.187394923767940 | -34.187394923767926 | -34.187394923767911 | -34.187394923767904 | -34.187394923767862 | -34.187394923767862 | -34.187394923767911 | -34.187394923767890 | -34.187394923767869 | -34.187394923767869 | Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 2.0e-08 | -34.187395701823966 | -34.187395701653934 | 1.17197e-08 | 0 | -34.187395768271870 | -34.187395702362309 | -34.187395701653934 | -34.187395784020588 | -34.187395300986580 | -34.187395701662226 | -34.187395702032745 | -34.187395539420926 | -34.187395704144990 | -34.187395479128519 | -34.187395721955177 | -34.187395352703852 | -34.187395688598954 | -34.187395701581224 | -34.187395704716366 | -34.187395542357692 | -34.187395701684814 | -34.187395718507915 | -34.187395352703852 | -34.187395701637890 | -34.187395701597346 | -34.187395687320702 | -34.187395705239830 | -34.187395430971790 | 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 | -34.187395859432193 | 5.71553e-13 | 0 | -34.187395859435235 | -34.187395859436656 | -34.187395859429927 | -34.187395859431412 | -34.187395859432698 | -34.187395859432193 | -34.187395859437842 | -34.187395859429650 | -34.187395859438148 | -34.187395859444784 | -34.187395859431348 | -34.187395859430929 | -34.187395859450369 | -34.187395859435824 | -34.187395859434076 | -34.187395859451733 | -34.187395859430076 | -34.187395859427113 | -34.187395859430929 | -34.187395859443605 | -34.187395859427959 | -34.187395859433657 | -34.187395859427333 | -34.187395859425251 | 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 | -34.187395864060399 | 5.15028e-10 | 0 | -34.187395849007949 | -34.187395864717899 | -34.187395861455315 | -34.187395859078869 | -34.187395846452922 | -34.187395865590233 | -34.187395865660591 | -34.187395864060399 | -34.187395868497447 | -34.187395858430293 | -34.187395865261898 | -34.187395849937694 | -34.187395861993338 | -34.187395864444028 | -34.187395863228225 | -34.187395866224250 | -34.187395865590659 | -34.187395864608384 | -34.187395849937694 | -34.187395853013598 | -34.187395864766884 | -34.187395864696953 | -34.187395864031224 | -34.187395867476212 | 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 | -34.187395867233498 | 2.49405e-15 | 0 | -34.187395867233498 | -34.187395867233434 | -34.187395867233519 | -34.187395867233512 | -34.187395867233469 | -34.187395867233512 | -34.187395867233455 | -34.187395867233526 | -34.187395867233427 | -34.187395867233434 | -34.187395867233512 | -34.187395867233498 | -34.187395867233519 | -34.187395867233469 | -34.187395867233434 | -34.187395867233413 | -34.187395867233462 | -34.187395867233448 | -34.187395867233498 | -34.187395867233505 | -34.187395867233448 | -34.187395867233448 | -34.187395867233505 | -34.187395867233519 | Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | -34.187395869049013 | -34.18739586904902 | 2.28621e-15 | 0 | -34.187395869049013 | -34.187395869049013 | -34.187395869049020 | -34.187395869049041 | -34.187395869049041 | -34.187395869049041 | -34.187395869049027 | -34.187395869049041 | -34.187395869048942 | -34.187395869048942 | -34.187395869049055 | -34.187395869049055 | -34.187395869049027 | -34.187395869048991 | -34.187395869049006 | -34.187395869048984 | -34.187395869048999 | -34.187395869049006 | -34.187395869049055 | -34.187395869049041 | -34.187395869049013 | -34.187395869048956 | -34.187395869049027 | -34.187395869049020 | 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 | -34.187395869391651 | -34.187395869391317 | -34.187395869391466 | -34.187395868573518 | -34.187395868578790 | -34.187395868573795 | -34.187395869390805 | -34.187395868578726 | -34.187395868578726 | -34.187395868578733 | -34.187395869391999 | -34.187395868578683 | -34.187395868578740 | -34.187395868573773 | -34.187395869390976 | -34.187395868573539 | -34.187395868578861 | -34.187395869391999 | -34.187395868578726 | -34.187395869391771 | -34.187395868578719 | -34.187395868578690 | -34.187395868578726 | 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 | 2.07838e-15 | 0 | -34.187395866212150 | -34.187395866212192 | -34.187395866212135 | -34.187395866212142 | -34.187395866212135 | -34.187395866212171 | -34.187395866212206 | -34.187395866212192 | -34.187395866212206 | -34.187395866212192 | -34.187395866212135 | -34.187395866212157 | -34.187395866212221 | -34.187395866212221 | -34.187395866212114 | -34.187395866212093 | -34.187395866212128 | -34.187395866212142 | -34.187395866212157 | -34.187395866212142 | -34.187395866212107 | -34.187395866212150 | -34.187395866212192 | -34.187395866212135 | 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 | -34.187395819353227 | 1.39326e-09 | 0 | -34.187395858582491 | -34.187395839381473 | -34.187395799744280 | -34.187395819353227 | -34.187395813746100 | -34.187395798009710 | -34.187395838115407 | -34.187395842870018 | -34.187395832584862 | -34.187395792785637 | -34.187395845889299 | -34.187395783908073 | -34.187395771721462 | -34.187395837010492 | -34.187395824364010 | -34.187395817524447 | -34.187395798237070 | -34.187395837410861 | -34.187395783908073 | -34.187395807174802 | -34.187395834192294 | -34.187395846581168 | -34.187395813794517 | -34.187395771802180 | Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_geo_opt_bfgs.inp | 11 | 1.0e-14 | -34.165775691654950 | -34.165775691654957 | 2.07969e-15 | 0 | -34.165775691654950 | -34.165775691655021 | -34.165775691654957 | -34.165775691654957 | -34.165775691655021 | -34.165775691654950 | -34.165775691655021 | -34.165775691654957 | -34.165775691654922 | -34.165775691654922 | -34.165775691654964 | -34.165775691654950 | -34.165775691654957 | -34.165775691655028 | -34.165775691655007 | -34.165775691655007 | -34.165775691655007 | -34.165775691655021 | -34.165775691654950 | -34.165775691654957 | -34.165775691655021 | -34.165775691654936 | -34.165775691654950 | -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 | -34.165775860241958 | 7.27892e-15 | 0 | -34.165775860241943 | -34.165775860241922 | -34.165775860241951 | -34.165775860241880 | -34.165775860242000 | -34.165775860241951 | -34.165775860242078 | -34.165775860241929 | -34.165775860241936 | -34.165775860241929 | -34.165775860241958 | -34.165775860242057 | -34.165775860241958 | -34.165775860241951 | -34.165775860242100 | -34.165775860242157 | -34.165775860242206 | -34.165775860241986 | -34.165775860242057 | -34.165775860241872 | -34.165775860241894 | -34.165775860241965 | -34.165775860241965 | -34.165775860241979 | 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 | 2.28766e-15 | 0 | -34.165775838192260 | -34.165775838192296 | -34.165775838192246 | -34.165775838192268 | -34.165775838192275 | -34.165775838192260 | -34.165775838192268 | -34.165775838192253 | -34.165775838192225 | -34.165775838192239 | -34.165775838192246 | -34.165775838192246 | -34.165775838192239 | -34.165775838192324 | -34.165775838192225 | -34.165775838192296 | -34.165775838192324 | -34.165775838192324 | -34.165775838192246 | -34.165775838192239 | -34.165775838192246 | -34.165775838192253 | -34.165775838192246 | -34.165775838192232 | 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 | 2.7036e-15 | 0 | -34.165775835825670 | -34.165775835825627 | -34.165775835825706 | -34.165775835825691 | -34.165775835825677 | -34.165775835825677 | -34.165775835825777 | -34.165775835825649 | -34.165775835825684 | -34.165775835825684 | -34.165775835825670 | -34.165775835825691 | -34.165775835825684 | -34.165775835825677 | -34.165775835825670 | -34.165775835825691 | -34.165775835825720 | -34.165775835825698 | -34.165775835825691 | -34.165775835825698 | -34.165775835825663 | -34.165775835825663 | -34.165775835825684 | -34.165775835825698 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | -34.165775670048319 | -34.165775670048319 | 2.07969e-15 | 0 | -34.165775670048262 | -34.165775670048298 | -34.165775670048305 | -34.165775670048305 | -34.165775670048312 | -34.165775670048312 | -34.165775670048305 | -34.165775670048298 | -34.165775670048319 | -34.165775670048319 | -34.165775670048326 | -34.165775670048347 | -34.165775670048333 | -34.165775670048390 | -34.165775670048355 | -34.165775670048319 | -34.165775670048362 | -34.165775670048312 | -34.165775670048347 | -34.165775670048305 | -34.165775670048319 | -34.165775670048319 | -34.165775670048284 | -34.165775670048333 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | -35.282422070543703 | -35.282422070543696 | 2.01387e-15 | 0 | -35.282422070543696 | -35.282422070543667 | -35.282422070543710 | -35.282422070543710 | -35.282422070543653 | -35.282422070543703 | -35.282422070543660 | -35.282422070543696 | -35.282422070543738 | -35.282422070543731 | -35.282422070543731 | -35.282422070543724 | -35.282422070543738 | -35.282422070543667 | -35.282422070543653 | -35.282422070543689 | -35.282422070543625 | -35.282422070543646 | -35.282422070543724 | -35.282422070543696 | -35.282422070543667 | -35.282422070543724 | -35.282422070543682 | -35.282422070543689 | Fist/regtest-opt/geo_opt_bfgs.inp |
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | -35.282422123859703 | -35.282422123859703 | 4.83329e-15 | 0 | -35.282422123859703 | -35.282422123859739 | -35.282422123859682 | -35.282422123859668 | -35.282422123859646 | -35.282422123859689 | -35.282422123859803 | -35.282422123859646 | -35.282422123859725 | -35.282422123859710 | -35.282422123859703 | -35.282422123859710 | -35.282422123859661 | -35.282422123859625 | -35.282422123859746 | -35.282422123859654 | -35.282422123859725 | -35.282422123859533 | -35.282422123859710 | -35.282422123859618 | -35.282422123859739 | -35.282422123859696 | -35.282422123859689 | -35.282422123859703 | Fist/regtest-opt/geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-14 | -35.2824221258401 | -35.282422125840114 | 4.63191e-15 | 0 | -35.282422125840128 | -35.282422125840043 | -35.282422125840114 | -35.282422125840135 | -35.282422125839958 | -35.282422125840107 | -35.282422125839950 | -35.282422125840100 | -35.282422125840142 | -35.282422125840149 | -35.282422125840107 | -35.282422125840156 | -35.282422125840149 | -35.282422125840043 | -35.282422125839965 | -35.282422125840014 | -35.282422125840000 | -35.282422125840043 | -35.282422125840156 | -35.282422125840114 | -35.282422125840071 | -35.282422125840185 | -35.282422125840114 | -35.282422125840114 | Fist/regtest-opt/geo_opt_cg_fit.inp |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | -35.282422125930793 | -35.282422125930729 | 4.63191e-15 | 0 | -35.282422125930715 | -35.282422125930857 | -35.282422125930715 | -35.282422125930715 | -35.282422125930879 | -35.282422125930708 | -35.282422125930871 | -35.282422125930722 | -35.282422125930786 | -35.282422125930786 | -35.282422125930701 | -35.282422125930729 | -35.282422125930729 | -35.282422125930793 | -35.282422125930893 | -35.282422125930893 | -35.282422125930808 | -35.282422125930808 | -35.282422125930729 | -35.282422125930701 | -35.282422125930843 | -35.282422125930772 | -35.282422125930680 | -35.282422125930715 | Fist/regtest-opt/geo_opt_cg_gold.inp |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | -35.282422125160856 | -35.282422125160906 | 2.01387e-15 | 0 | -35.282422125160856 | -35.282422125160856 | -35.282422125160885 | -35.282422125160899 | -35.282422125160934 | -35.282422125160906 | -35.282422125160920 | -35.282422125160892 | -35.282422125160892 | -35.282422125160885 | -35.282422125160913 | -35.282422125160906 | -35.282422125160927 | -35.282422125160934 | -35.282422125160977 | -35.282422125160906 | -35.282422125160927 | -35.282422125160920 | -35.282422125160906 | -35.282422125160871 | -35.282422125160963 | -35.282422125160920 | -35.282422125160906 | -35.282422125160906 | Fist/regtest-opt/geo_opt_lbfgs.inp |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | -136.663104867266583 | -136.66310486726624 | 9.2673e-09 | 0 | -136.663104867266583 | -136.663104867265645 | -136.663104867266441 | -136.663104867265730 | -136.663104867266753 | -136.663104867266185 | -136.663104867266725 | -136.663104867265844 | -136.663104867266526 | -136.663104867266185 | -136.663104867266128 | -136.663104867265872 | -136.663104867266355 | -136.663104867266696 | -136.663104867266384 | -136.663104867266327 | -136.663104867266497 | -136.663104867266924 | -136.663104867265872 | -136.663104867266242 | -136.663104867265673 | -136.663103600768380 | -136.663104867266156 | -136.663104867266924 | 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 | -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 | 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 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+01 | -0.264972264737E+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 | -0.710872118265617 | -0.710872118265616 | -0.710872118265617 | -0.710872118265616 | -0.710872118265617 | -0.710872118265617 | -0.710872118265617 | -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 | -0.25277947127245698 | 1.18586e-14 | 0 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272460 | -0.252779471272457 | -0.252779471272459 | -0.252779471272459 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272457 | -0.252779471272457 | -0.252779471272460 | -0.252779471272460 | -0.252779471272457 | -0.252779471272457 | Fist/regtest-pol/deca_sc.inp |
| Fist/regtest-pol/ethanol_cg.inp | 11 | 1.0e-14 | -0.092377428773621 | -0.092377428773620998 | 0 | 0 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | -0.092377428773621 | Fist/regtest-pol/ethanol_cg.inp |
| Fist/regtest-pol/ethanol_sc.inp | 11 | 1.0e-14 | -0.092377428770884 | -0.092377428770883993 | 0 | 0 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | -0.092377428770884 | Fist/regtest-pol/ethanol_sc.inp |
| Fist/regtest-pol/fli_small1.inp | 11 | 1.0e-14 | 1.310083443876858 | 1.310083443876858 | 6.77956e-16 | 0 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876859 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | Fist/regtest-pol/fli_small1.inp |
| Fist/regtest-pol/fli_small2.inp | 11 | 1.0e-14 | -0.280532103030175 | -0.28053210303017501 | 0 | 0 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | -0.280532103030175 | Fist/regtest-pol/fli_small2.inp |
| Fist/regtest-pol/fli_small3.inp | 11 | 1.0e-14 | -0.204261021617205 | -0.204261021617205 | 0 | 0 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | -0.204261021617205 | Fist/regtest-pol/fli_small3.inp |
| Fist/regtest-pol/flibe.inp | 2 | 1.0e-14 | -0.117512040363E+01 | -1.17512040363 | 0 | 0 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | -0.117512040363E+01 | Fist/regtest-pol/flibe.inp |
| Fist/regtest-pol/nacl_cg.inp | 11 | 6.0e-14 | -160.30385418395463 | -160.30385418395468 | 3.03181e-14 | 0 | -160.303854183954712 | -160.303854183949824 | -160.303854183954712 | -160.303854183954741 | -160.303854183949881 | -160.303854183954797 | -160.303854183949881 | -160.303854183954797 | -160.303854183953547 | -160.303854183953575 | -160.303854183954712 | -160.303854183954684 | -160.303854183954684 | -160.303854183949824 | -160.303854183950364 | -160.303854183950364 | -160.303854183949824 | -160.303854183950449 | -160.303854183954684 | -160.303854183954940 | -160.303854183950108 | -160.303854183954883 | -160.303854183954741 | -160.303854183954769 | Fist/regtest-pol/nacl_cg.inp |
| Fist/regtest-pol/nacl_sc.inp | 11 | 3.0e-14 | -160.30385418386331 | -160.30385418386325 | 1.25882e-14 | 0 | -160.303854183864019 | -160.303854183861290 | -160.303854183864019 | -160.303854183864075 | -160.303854183861318 | -160.303854183864047 | -160.303854183861318 | -160.303854183864047 | -160.303854183862029 | -160.303854183862029 | -160.303854183864019 | -160.303854183864075 | -160.303854183864075 | -160.303854183861290 | -160.303854183861233 | -160.303854183861233 | -160.303854183861290 | -160.303854183861233 | -160.303854183864075 | -160.303854183864075 | -160.303854183861375 | -160.303854183863251 | -160.303854183864019 | -160.303854183864019 | Fist/regtest-pol/nacl_sc.inp |
| Fist/regtest-pol/quartz_cg.inp | 2 | 1.0e-14 | 0.110910625643E+02 | 11.0910625643 | 0 | 0 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | 0.110910625643E+02 | Fist/regtest-pol/quartz_cg.inp |
| Fist/regtest-pol/quartz_sc.inp | 2 | 1.0e-14 | 0.110910625668E+02 | 11.0910625668 | 0 | 0 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | 0.110910625668E+02 | Fist/regtest-pol/quartz_sc.inp |
| Fist/regtest-quip/Quip_Cu_LJ.inp | 11 | 1.0e-14 | 1232949.871903293998912 | 1232949.871903294 | 0 | 0 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | 1232949.871903293998912 | Fist/regtest-quip/Quip_Cu_LJ.inp | |||||||||||||||
| LIBTEST/dbcsr_blocks_01.inp | 58 | 1.0e-14 | 20978908949.261906 | 20978908949.261906 | 1.81835e-16 | 0 | 20978908949.261902 | 20978908949.261906 | 20978908949.261909 | 20978908949.2619 | 20978908949.261902 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.2619 | 20978908949.2619 | LIBTEST/dbcsr_blocks_01.inp | |
| LIBTEST/dbcsr_blocks_02.inp | 58 | 1.0e-14 | 21229174127.238159 | 21229174127.238159 | 1.9766e-15 | 0 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.2382 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.2382 | 21229174127.2382 | LIBTEST/dbcsr_blocks_02.inp | |
| LIBTEST/dbcsr_blocks_03.inp | 58 | 1.0e-14 | 21561533688.640675 | 21561533688.640671 | 1.41537e-15 | 0 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.6407 | 21561533688.640675 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.6407 | 21561533688.6407 | LIBTEST/dbcsr_blocks_03.inp | |
| LIBTEST/dbcsr_blocks_04.inp | 58 | 1.0e-14 | 21304439095.77774 | 21304439095.77774 | 1.96962e-15 | 0 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.7777 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.7777 | 21304439095.7777 | LIBTEST/dbcsr_blocks_04.inp | |
| LIBTEST/dbcsr_blocks_05.inp | 58 | 1.0e-14 | 21455488291.450737 | 21455488291.450737 | 1.77796e-15 | 0 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.4507 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.4507 | 21455488291.4507 | LIBTEST/dbcsr_blocks_05.inp | |
| LIBTEST/dbcsr_order_N.inp | 58 | 1.0e-14 | 1910924.8949438382 | 1910924.8949438382 | 6.57946e-15 | 0 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438382 | 1910924.89494384 | 1910924.8949438257 | 1910924.8949438382 | 1910924.8949438257 | 1910924.8949438382 | 1910924.8949438334 | 1910924.8949438336 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438257 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438259 | 1910924.89494384 | 1910924.89494384 | LIBTEST/dbcsr_order_N.inp | |
| LIBTEST/dbcsr_types_01.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_01.inp | |
| LIBTEST/dbcsr_types_02.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_02.inp | |
| LIBTEST/dbcsr_types_03.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_03.inp | |
| LIBTEST/dbcsr_types_04.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_04.inp | |
| LIBTEST/dbcsr_types_05.inp | 58 | 1.0e-14 | 272584373.29241335 | 272584373.29241335 | 1.31199e-15 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241341 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.292413 | 272584373.292413 | LIBTEST/dbcsr_types_05.inp | |
| MC/regtest/GEMC_NVT_box1.inp | 6 | 1.0e-14 | 0.49803069 | 0.49803069 | 0 | 0 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | MC/regtest/GEMC_NVT_box1.inp |
| MC/regtest/GEMC_NpT_box1.inp | 6 | 1.0e-14 | 0.49826574 | 0.49826574000000001 | 0 | 0 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | MC/regtest/GEMC_NpT_box1.inp |
| MC/regtest/GEMC_swap_box1.inp | 6 | 1.0e-14 | 0.55872200 | 0.55872200000000005 | 0 | 0 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | 0.55872200 | MC/regtest/GEMC_swap_box1.inp |
| MC/regtest/MC_QS.inp | 6 | 1.0e-14 | -51.34794469 | -51.347944689999999 | 0 | 0 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | MC/regtest/MC_QS.inp |
| MC/regtest/MC_QS_cluster.inp | 1 | 1.0e-10 | -123.507143733373496 | -123.50714373337357 | 3.11815e-14 | 0 | -123.50714373337351 | -123.50714373337354 | -123.50714373337352 | -123.50714373337350 | -123.50714373337360 | -123.50714373337354 | -123.50714373337355 | -123.50714373337340 | -123.50714373337451 | -123.50714373337456 | -123.50714373337352 | -123.50714373337516 | -123.50714373337510 | -123.50714373337352 | -123.50714373337721 | -123.50714373337726 | -123.50714373337357 | -123.50714373337722 | -123.50714373337516 | -123.50714373337522 | -123.50714373337742 | -123.50714373337350 | -123.50714373337345 | -123.50714373337348 | MC/regtest/MC_QS_cluster.inp |
| MC/regtest/MC_QS_restart.inp | 6 | 1.0e-14 | -51.34909000 | -51.349089999999997 | 0 | 0 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | -51.34909000 | MC/regtest/MC_QS_restart.inp |
| MC/regtest/canonical.inp | 6 | 1.0e-14 | 0.55333815 | 0.55333814999999997 | 0 | 0 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | MC/regtest/canonical.inp |
| MC/regtest/canonical_bias.inp | 6 | 1.0e-14 | 0.38566238 | 0.38566238000000003 | 0 | 0 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | MC/regtest/canonical_bias.inp |
| MC/regtest/hmc.inp | 6 | 1.0e-14 | -2.49775342 | -2.49775342 | 0 | 0 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | MC/regtest/hmc.inp |
| MC/regtest/virial.inp | 12 | 1.0e-14 | -.723498E+03 | -723.49800000000005 | 0 | 0 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | -.723498E+03 | MC/regtest/virial.inp |
| NEB/regtest-1/2gly_B-NEB.inp | 10 | 3.0e-11 | -0.25722568775297999 | -0.25722568775275001 | 1.62503e-11 | 0 | -0.25722568775298 | -0.25722568775298 | -0.25722568775298 | -0.25722568775228 | -0.25722568775114 | -0.25722568775149 | -0.25722568775693 | -0.25722568775270 | -0.25722568775108 | -0.25722568775383 | -0.25722568775275 | -0.25722568775497 | -0.25722568775331 | -0.25722568775275 | -0.25722568775497 | -0.25722568775331 | -0.25722568775091 | -0.25722568775269 | -0.25722568775497 | -0.25722568775188 | -0.25722568775195 | -0.25722568775235 | -0.25722568775419 | -0.25722568775165 | NEB/regtest-1/2gly_B-NEB.inp |
| NEB/regtest-1/2gly_CI-NEB.inp | 10 | 5.0e-12 | -0.18925537289823 | -0.18925537289843999 | 1.84934e-12 | 0 | -0.18925537289823 | -0.18925537289823 | -0.18925537289822 | -0.18925537289846 | -0.18925537289822 | -0.18925537289822 | -0.18925537289822 | -0.18925537289822 | -0.18925537289847 | -0.18925537289846 | -0.18925537289844 | -0.18925537289844 | -0.18925537289845 | -0.18925537289844 | -0.18925537289844 | -0.18925537289845 | -0.18925537289845 | -0.18925537289844 | -0.18925537289844 | -0.18925537289846 | -0.18925537289844 | -0.18925537289845 | -0.18925537289843 | -0.18925537289879 | NEB/regtest-1/2gly_CI-NEB.inp |
| NEB/regtest-1/2gly_EB-NEB.inp | 10 | 2.0e-03 | 49.324084228911509 | 49.324084228912241 | 0.00103176 | 0 | 49.27319370383622 | 49.27319370383622 | 49.27319370383622 | 49.27319370383257 | 49.32408422891277 | 49.32408422891277 | 49.32408422891277 | 49.32408422891277 | 49.32408422891405 | 49.32408422891405 | 49.27319370383283 | 49.32408422891224 | 49.32408422891211 | 49.27319370383283 | 49.32408422891224 | 49.32408422891211 | 49.27319370383299 | 49.32408422891506 | 49.32408422891224 | 49.32408422891191 | 49.32408422891360 | 49.32408422891188 | 49.32408422891289 | 49.32408422891280 | NEB/regtest-1/2gly_EB-NEB.inp |
| NEB/regtest-1/2gly_IT-NEB.inp | 10 | 7.0e-12 | 0.38518828458623 | 0.38518828458623999 | 3.42689e-12 | 0 | 0.38518828458623 | 0.38518828458623 | 0.38518828458623 | 0.38518828458657 | 0.38518828458623 | 0.38518828458623 | 0.38518828458624 | 0.38518828458624 | 0.38518828458559 | 0.38518828458559 | 0.38518828458659 | 0.38518828458658 | 0.38518828458559 | 0.38518828458659 | 0.38518828458658 | 0.38518828458560 | 0.38518828458657 | 0.38518828458519 | 0.38518828458658 | 0.38518828458756 | 0.38518828458658 | 0.38518828458658 | 0.38518828458756 | 0.38518828458706 | NEB/regtest-1/2gly_IT-NEB.inp |
| NEB/regtest-2/2gly_DIIS-DNEB.inp | 10 | 8.0e-12 | -1.9198933736066299 | -1.9198933736066399 | 1.21888e-12 | 0 | -1.91989337360663 | -1.91989337360664 | -1.91989337360665 | -1.91989337360676 | -1.91989337360673 | -1.91989337360674 | -1.91989337360672 | -1.91989337360672 | -1.91989337360897 | -1.91989337360898 | -1.91989337360563 | -1.91989337360663 | -1.91989337360754 | -1.91989337360563 | -1.91989337360663 | -1.91989337360754 | -1.91989337360560 | -1.91989337360556 | -1.91989337360663 | -1.91989337360898 | -1.91989337360562 | -1.91989337360669 | -1.91989337360664 | -1.91989337360662 | NEB/regtest-2/2gly_DIIS-DNEB.inp |
| NEB/regtest-2/2gly_DIIS-NEB.inp | 10 | 7.0e-12 | -2.6272600252110601 | -2.6272600252110401 | 2.50065e-12 | 0 | -2.62726002521106 | -2.62726002521106 | -2.62726002521105 | -2.62726002521097 | -2.62726002521094 | -2.62726002521101 | -2.62726002521096 | -2.62726002521097 | -2.62726002520448 | -2.62726002520447 | -2.62726002521111 | -2.62726002521099 | -2.62726002521105 | -2.62726002521111 | -2.62726002521099 | -2.62726002521102 | -2.62726002521112 | -2.62726002521113 | -2.62726002521099 | -2.62726002520455 | -2.62726002521106 | -2.62726002521104 | -2.62726002521107 | -2.62726002521107 | NEB/regtest-2/2gly_DIIS-NEB.inp |
| NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | 10 | 2.0e-10 | -1.27851383602517 | -1.27851383602517 | 3.66598e-11 | 0 | -1.27851383602517 | -1.27851383602517 | -1.27851383602517 | -1.27851383604438 | -1.27851383602517 | -1.27851383602517 | -1.27851383602517 | -1.27851383602517 | -1.27851383601721 | -1.27851383601721 | -1.27851383604438 | -1.27851383604437 | -1.27851383601741 | -1.27851383604438 | -1.27851383604437 | -1.27851383601741 | -1.27851383604438 | -1.27851383600525 | -1.27851383604437 | -1.27851383607204 | -1.27851383604487 | -1.27851383604368 | -1.27851383607204 | -1.27851383607154 | NEB/regtest-2/2gly_DIIS-OEP-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SD-2.inp | 10 | 1.0e-08 | -1.0649077579087201 | -1.0649077579087101 | 3.12365e-09 | 0 | -1.06490775819533 | -1.06490775819526 | -1.06490775819528 | -1.06490775790871 | -1.06490775790851 | -1.06490775790851 | -1.06490775790849 | -1.06490775790846 | -1.06490776094895 | -1.06490776094891 | -1.06490776094901 | -1.06490775790856 | -1.06490775790865 | -1.06490776094901 | -1.06490775790856 | -1.06490775790859 | -1.06490776094914 | -1.06490775790856 | -1.06490775790856 | -1.06490775790889 | -1.06490775458231 | -1.06490775790871 | -1.06490775819508 | -1.06490775762242 | NEB/regtest-2/2gly_DIIS-SD-2.inp |
| NEB/regtest-2/2gly_DIIS-SD-NEB.inp | 10 | 5.0e-10 | -0.92697352461672 | -0.92697352460278004 | 8.82765e-11 | 0 | -0.92697352461673 | -0.92697352461672 | -0.92697352461673 | -0.92697352460279 | -0.92697352460279 | -0.92697352460279 | -0.92697352460280 | -0.92697352460279 | -0.92697352452095 | -0.92697352452097 | -0.92697352452097 | -0.92697352460278 | -0.92697352460276 | -0.92697352452097 | -0.92697352460278 | -0.92697352460277 | -0.92697352452098 | -0.92697352460280 | -0.92697352460278 | -0.92697352460275 | -0.92697352467054 | -0.92697352460277 | -0.92697352461675 | -0.92697352458879 | NEB/regtest-2/2gly_DIIS-SD-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SM.inp | 10 | 1.0e-11 | 1.7582064129930699 | 1.7582064129931501 | 4.72074e-13 | 0 | 1.75820641299270 | 1.75820641299270 | 1.75820641299270 | 1.75820641299356 | 1.75820641299294 | 1.75820641299294 | 1.75820641299294 | 1.75820641299294 | 1.75820641299315 | 1.75820641299315 | 1.75820641299398 | 1.75820641299263 | 1.75820641299356 | 1.75820641299398 | 1.75820641299263 | 1.75820641299356 | 1.75820641299397 | 1.75820641299343 | 1.75820641299263 | 1.75820641299342 | 1.75820641299383 | 1.75820641299354 | 1.75820641299357 | 1.75820641299294 | NEB/regtest-2/2gly_DIIS-SM.inp |
| NEB/regtest-3/2gly_IT-NEB-res.inp | 10 | 7.0e-12 | 0.38518828458623 | 0.38518828458623999 | 3.42689e-12 | 0 | 0.38518828458623 | 0.38518828458623 | 0.38518828458623 | 0.38518828458657 | 0.38518828458624 | 0.38518828458624 | 0.38518828458624 | 0.38518828458624 | 0.38518828458560 | 0.38518828458560 | 0.38518828458658 | 0.38518828458659 | 0.38518828458560 | 0.38518828458658 | 0.38518828458659 | 0.38518828458560 | 0.38518828458659 | 0.38518828458520 | 0.38518828458659 | 0.38518828458755 | 0.38518828458658 | 0.38518828458658 | 0.38518828458756 | 0.38518828458707 | NEB/regtest-3/2gly_IT-NEB-res.inp |
| NEB/regtest-3/2gly_IT-NEB.inp | 10 | 4.0e-11 | -0.25218198664331998 | -0.25218198664331998 | 4.67916e-12 | 0 | -0.25218198664332 | -0.25218198664332 | -0.25218198664332 | -0.25218198664306 | -0.25218198664333 | -0.25218198664333 | -0.25218198664333 | -0.25218198664333 | -0.25218198664399 | -0.25218198664399 | -0.25218198664306 | -0.25218198664306 | -0.25218198664399 | -0.25218198664306 | -0.25218198664306 | -0.25218198664399 | -0.25218198664306 | -0.25218198664437 | -0.25218198664306 | -0.25218198664214 | -0.25218198664306 | -0.25218198664306 | -0.25218198664214 | -0.25218198664269 | NEB/regtest-3/2gly_IT-NEB.inp |
| NEB/regtest-4/2gly_IT-NEB-CV-res.inp | 10 | 5.0e-07 | -1.79824935465504 | -1.79824935475755 | 5.96185e-08 | 0 | -1.79824935497605 | -1.79824935453698 | -1.79824935453175 | -1.79824935422416 | -1.79824935475755 | -1.79824935428275 | -1.79824935350095 | -1.79824935420268 | -1.79824935528236 | -1.79824935498623 | -1.79824935564931 | -1.79824935468354 | -1.79824935477241 | -1.79824935496999 | -1.79824935397350 | -1.79824935458268 | -1.79824935431471 | -1.79824935463675 | -1.79824935468354 | -1.79824935510694 | -1.79824935643636 | -1.79824946196655 | -1.79824935527061 | -1.79824935512228 | NEB/regtest-4/2gly_IT-NEB-CV-res.inp |
| NEB/regtest-4/2gly_IT-NEB-CV.inp | 10 | 1.0e-06 | -1.7874528752835901 | -1.78745287527097 | 3.61335e-10 | 0 | -1.78745287538671 | -1.78745287515215 | -1.78745287527097 | -1.78745287520788 | -1.78745287520218 | -1.78745287521339 | -1.78745287487106 | -1.78745287518605 | -1.78745287548498 | -1.78745287540603 | -1.78745287555858 | -1.78745287529942 | -1.78745287533935 | -1.78745287525964 | -1.78745287498507 | -1.78745287515219 | -1.78745287509763 | -1.78745287515122 | -1.78745287529942 | -1.78745287541577 | -1.78745287562487 | -1.78745287462510 | -1.78745287547252 | -1.78745287542634 | NEB/regtest-4/2gly_IT-NEB-CV.inp |
| NEB/regtest-4/NEB-MIXED.inp | 10 | 8.0e-14 | -25.757218922609201 | -25.757218922609191 | 1.13103e-14 | 0 | -25.75721892260921 | -25.75721892260892 | -25.75721892260903 | -25.75721892260919 | -25.75721892260920 | -25.75721892260920 | -25.75721892260903 | -25.75721892260904 | -25.75721892260890 | -25.75721892260907 | -25.75721892260920 | -25.75721892260920 | -25.75721892260900 | -25.75721892260920 | -25.75721892260920 | -25.75721892260908 | -25.75721892260919 | -25.75721892260898 | -25.75721892260920 | -25.75721892260920 | -25.75721892260921 | -25.75721892260921 | -25.75721892260903 | -25.75721892260906 | NEB/regtest-4/NEB-MIXED.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp | 10 | 5.0e-06 | -462.84445967163998 | -462.84489004336422 | 2.03326e-06 | 0 | -462.84445967163998 | -462.84470218957608 | -462.84460977195937 | -462.84428753867064 | -462.84525185435336 | -462.84525185435336 | -462.84513206139320 | -462.84508716277111 | -462.84502934096366 | -462.84518939571944 | -462.84526927897178 | -462.84454080000626 | -462.84481557600196 | -462.84526927897178 | -462.84454080000626 | -462.84469149280716 | -462.84502760016409 | -462.84495819392913 | -462.84454080000626 | -462.84497642088888 | -462.84471259824994 | -462.84583112960883 | -462.84489004336422 | -462.84427859676038 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp | 10 | 1.0e-11 | -462.84379294835571 | -462.84379294959933 | 4.48318e-12 | 0 | -462.84379294835571 | -462.84379294896917 | -462.84379294873759 | -462.84379294790642 | -462.84379295030016 | -462.84379295030016 | -462.84379295002094 | -462.84379294991237 | -462.84379294977168 | -462.84379295015168 | -462.84379295034250 | -462.84379294856296 | -462.84379294925003 | -462.84379295034250 | -462.84379294856296 | -462.84379294894205 | -462.84379294976753 | -462.84379294959933 | -462.84379294856296 | -462.84379294964441 | -462.84379294899514 | -462.84379295167435 | -462.84379294943346 | -462.84379294788260 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp |
| Pimd/centroid_velocity_init.inp | 9 | 1.0e-14 | 0.32999751991202331 | 0.32999751991202309 | 6.72867e-16 | 0 | 0.32999751991202331 | 0.32999751991202331 | 0.32999751991202331 | 0.329997519912023 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202320 | 0.32999751991202309 | 0.32999751991202325 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202325 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202325 | 0.32999751991202314 | 0.32999751991202309 | 0.32999751991202314 | 0.32999751991202320 | 0.32999751991202314 | 0.329997519912023 | 0.329997519912023 | Pimd/centroid_velocity_init.inp |
| Pimd/h2o_pint_exact_harm.inp | 9 | 3.0e-14 | 2.8526159182178153E-003 | 0.0028526159182178218 | 1.24664e-14 | 0 | 2.8526159182178136E-003 | 2.8526159182178136E-003 | 2.8526159182178136E-003 | 2.852615918217807E-003 | 2.8526159182177915E-003 | 2.8526159182177915E-003 | 2.8526159182177915E-003 | 2.8526159182177915E-003 | 2.8526159182178275E-003 | 2.8526159182178296E-003 | 2.8526159182178158E-003 | 2.8526159182178344E-003 | 2.8526159182178344E-003 | 2.8526159182178158E-003 | 2.8526159182178344E-003 | 2.8526159182178344E-003 | 2.8526159182178158E-003 | 2.8526159182178362E-003 | 2.8526159182178344E-003 | 2.8526159182178231E-003 | 2.8526159182178231E-003 | 2.8526159182178574E-3 | 2.852615918217823E-003 | 2.852615918217822E-003 | Pimd/h2o_pint_exact_harm.inp |
| Pimd/h2o_pint_fist_nose.inp | 9 | 2.0e-14 | 1.0721132870718006E-002 | 0.010721132870718063 | 5.01593e-15 | 0 | 1.0721132870718009E-002 | 1.0721132870718009E-002 | 1.0721132870718009E-002 | 1.072113287071803E-002 | 1.0721132870718020E-002 | 1.0721132870718020E-002 | 1.0721132870718020E-002 | 1.0721132870718020E-002 | 1.0721132870718107E-002 | 1.0721132870718108E-002 | 1.0721132870718063E-002 | 1.0721132870718110E-002 | 1.0721132870718110E-002 | 1.0721132870718063E-002 | 1.0721132870718110E-002 | 1.0721132870718110E-002 | 1.0721132870718056E-002 | 1.0721132870718110E-002 | 1.0721132870718110E-002 | 1.0721132870718063E-002 | 1.0721132870718063E-002 | 1.0721132870718025E-2 | 1.072113287071807E-002 | 1.072113287071801E-002 | Pimd/h2o_pint_fist_nose.inp |
| Pimd/h2o_pint_fist_nose_restart.inp | 9 | 2.0e-14 | 1.0723685835629522E-002 | 0.010723685835629482 | 5.82356e-15 | 0 | 1.0723685835629493E-002 | 1.0723685835629493E-002 | 1.0723685835629493E-002 | 1.072368583562942E-002 | 1.0723685835629491E-002 | 1.0723685835629491E-002 | 1.0723685835629491E-002 | 1.0723685835629491E-002 | 1.0723685835629482E-002 | 1.0723685835629484E-002 | 1.0723685835629521E-002 | 1.0723685835629479E-002 | 1.0723685835629479E-002 | 1.0723685835629521E-002 | 1.0723685835629479E-002 | 1.0723685835629479E-002 | 1.0723685835629451E-002 | 1.0723685835629479E-002 | 1.0723685835629479E-002 | 1.0723685835629477E-002 | 1.0723685835629479E-002 | 1.07236858356294564E-2 | 1.072368583562953E-002 | 1.072368583562942E-002 | Pimd/h2o_pint_fist_nose_restart.inp |
| Pimd/h2o_pint_qs_nose.inp | 9 | 1.0e-14 | -17.129537082523932 | -17.129537082523932 | 3.11104e-15 | 0 | -17.129537082523925 | -17.129537082523925 | -17.129537082523932 | -17.1295370825239 | -17.129537082523932 | -17.129537082523928 | -17.129537082523939 | -17.129537082523939 | -17.129537082523878 | -17.129537082523889 | -17.129537082523921 | -17.129537082523939 | -17.129537082523953 | -17.129537082523925 | -17.129537082523932 | -17.129537082523960 | -17.129537082523925 | -17.129537082523935 | -17.129537082523939 | -17.129537082523960 | -17.129537082523953 | -17.129537082523921 | -17.1295370825239 | -17.1295370825239 | Pimd/h2o_pint_qs_nose.inp |
| Pimd/h2o_pint_qs_nose_restart.inp | 9 | 2.0e-09 | -17.1295368929579 | -17.129536881299618 | 2.58236e-09 | 3 | -17.129536881299597 | -17.129536882869246 | -17.129536881299590 | -17.1295368812996 | -17.129536882869253 | -17.129536881299611 | -17.129536882869257 | -17.129536881299618 | -17.129536925534268 | -17.129536925534271 | -17.129536881299593 | -17.129536881299465 | -17.129536881299448 | -17.129536882869239 | -17.129536882869409 | -17.129536882869381 | -17.129536882869235 | -17.129536882869420 | -17.129536881299465 | -17.129536881299497 | -17.129536882869335 | -17.1295369255342 | -17.1295368812996 | -17.1295368812996 | Pimd/h2o_pint_qs_nose_restart.inp |
| Pimd/h2o_pint_qs_nve.inp | 9 | 1.0e-14 | -17.137404051108664 | -17.13740405110866 | 2.48769e-15 | 0 | -17.137404051108660 | -17.137404051108660 | -17.137404051108657 | -17.1374040511087 | -17.137404051108664 | -17.137404051108660 | -17.137404051108664 | -17.137404051108657 | -17.137404051108668 | -17.137404051108660 | -17.137404051108660 | -17.137404051108657 | -17.137404051108703 | -17.137404051108660 | -17.137404051108678 | -17.137404051108682 | -17.137404051108660 | -17.137404051108671 | -17.137404051108657 | -17.137404051108678 | -17.137404051108682 | -17.137404051108653 | -17.1374040511087 | -17.1374040511087 | Pimd/h2o_pint_qs_nve.inp |
| Pimd/h2o_pint_rpmd.inp | 9 | 2.0e-14 | 1.1503487725277912E-002 | 0.011503487725277851 | 7.69079e-15 | 0 | 1.1503487725277851E-002 | 1.1503487725277851E-002 | 1.1503487725277851E-002 | 1.150348772527794E-002 | 1.1503487725277855E-002 | 1.1503487725277855E-002 | 1.1503487725277857E-002 | 1.1503487725277857E-002 | 1.1503487725277789E-002 | 1.1503487725277794E-002 | 1.1503487725277883E-002 | 1.1503487725277796E-002 | 1.1503487725277794E-002 | 1.1503487725277883E-002 | 1.1503487725277796E-002 | 1.1503487725277794E-002 | 1.1503487725277883E-002 | 1.1503487725277798E-002 | 1.1503487725277796E-002 | 1.1503487725277910E-002 | 1.1503487725277910E-002 | 1.15034877252778306E-2 | 1.150348772527786E-002 | 1.150348772527783E-002 | Pimd/h2o_pint_rpmd.inp |
| Pimd/he32_density.inp | 40 | 2.0e-14 | -6.8432379611995943E-005 | -6.8432379611995943e-05 | 1.58434e-15 | 0 | -6.8432379611996024E-005 | -6.8432379611996024E-005 | -6.8432379611996024E-005 | -6.843237961199596E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995916E-005 | -6.8432379611995916E-005 | -6.8432379611996051E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611996051E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611996051E-005 | -6.8432379611995916E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.84323796119960239E-5 | -6.843237961199597E-005 | -6.843237961199597E-005 | Pimd/he32_density.inp |
| Pimd/he32_only.inp | 40 | 2.0e-14 | -6.8432379611995943E-005 | -6.8432379611995943e-05 | 1.58434e-15 | 0 | -6.8432379611996024E-005 | -6.8432379611996024E-005 | -6.8432379611996024E-005 | -6.843237961199596E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995916E-005 | -6.8432379611995916E-005 | -6.8432379611996051E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611996051E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611996051E-005 | -6.8432379611995916E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.8432379611995943E-005 | -6.84323796119960239E-5 | -6.843237961199597E-005 | -6.843237961199597E-005 | Pimd/he32_only.inp |
| Pimd/he32_only_restart.inp | 40 | 2.0e-14 | -6.9355037438372283E-005 | -6.935503743837231e-05 | 1.46556e-14 | 0 | -6.9355037438371294E-005 | -6.9355037438371294E-005 | -6.9355037438371294E-005 | -6.935503743837296E-005 | -6.9355037438372310E-005 | -6.9355037438372310E-005 | -6.9355037438372310E-005 | -6.9355037438372310E-005 | -6.9355037438372283E-005 | -6.9355037438372283E-005 | -6.9355037438371308E-005 | -6.9355037438372310E-005 | -6.9355037438372310E-005 | -6.9355037438371308E-005 | -6.9355037438372310E-005 | -6.9355037438372310E-005 | -6.9355037438371308E-005 | -6.9355037438372283E-005 | -6.9355037438372310E-005 | -6.9355037438372297E-005 | -6.9355037438372283E-005 | -6.93550374383713076E-5 | -6.935503743837296E-005 | -6.935503743837295E-005 | Pimd/he32_only_restart.inp |
| Pimd/he32_only_worm.inp | 40 | 1.0e-11 | -7.4218580526706079E-005 | -7.4218580526706106e-05 | 1.09562e-15 | 0 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.421858052670604E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706052E-005 | -7.4218580526706052E-005 | -7.4218580526706133E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706133E-005 | -7.4218580526706106E-005 | -7.4218580526706106E-005 | -7.4218580526706133E-005 | -7.4218580526706052E-005 | -7.4218580526706106E-005 | -7.4218580526706133E-005 | -7.4218580526706079E-005 | -7.42185805267061064E-5 | -7.421858052670605E-005 | -7.421858052670603E-005 | Pimd/he32_only_worm.inp |
| Pimd/he32_only_worm_restart.inp | 40 | 1.0e-11 | -7.4132839644739615E-005 | -7.4132839644739602e-05 | 1.2797e-15 | 0 | -7.4132839644739642E-005 | -7.4132839644739642E-005 | -7.4132839644739642E-005 | -7.413283964473951E-005 | -7.4132839644739602E-005 | -7.4132839644739602E-005 | -7.4132839644739602E-005 | -7.4132839644739602E-005 | -7.4132839644739561E-005 | -7.4132839644739561E-005 | -7.4132839644739642E-005 | -7.4132839644739602E-005 | -7.4132839644739602E-005 | -7.4132839644739642E-005 | -7.4132839644739602E-005 | -7.4132839644739602E-005 | -7.4132839644739642E-005 | -7.4132839644739561E-005 | -7.4132839644739602E-005 | -7.4132839644739615E-005 | -7.4132839644739561E-005 | -7.41328396447396153E-5 | -7.413283964473955E-005 | -7.413283964473951E-005 | Pimd/he32_only_worm_restart.inp |
| Pimd/w512_pint_gle.inp | 9 | 3.0e-13 | -3.5646497002020765 | -3.5646497002020801 | 8.80791e-14 | 0 | -3.5646497002020765 | -3.5646497002022328 | -3.5646497002023039 | -3.56464970020208 | -3.5646497002020707 | -3.5646497002020707 | -3.5646497002021063 | -3.5646497002021276 | -3.5646497002017989 | -3.5646497002018345 | -3.5646497002020978 | -3.5646497002020796 | -3.5646497002021151 | -3.5646497002020978 | -3.5646497002020796 | -3.5646497002021578 | -3.5646497002020978 | -3.5646497002022617 | -3.5646497002020796 | -3.5646497002020698 | -3.5646497002020698 | -3.5646497002017661 | -3.56464970020220 | -3.56464970020224 | Pimd/w512_pint_gle.inp |
| Pimd/w512_pint_nose.inp | 9 | 8.0e-14 | 9.5780711530210407 | 9.5780711530210212 | 3.22702e-14 | 0 | 9.5780711530210212 | 9.5780711530208791 | 9.5780711530209146 | 9.57807115302101 | 9.5780711530210461 | 9.5780711530210461 | 9.5780711530207121 | 9.5780711530210176 | 9.5780711530207974 | 9.5780711530208720 | 9.5780711530210212 | 9.5780711530210390 | 9.5780711530209466 | 9.5780711530210212 | 9.5780711530210390 | 9.5780711530209963 | 9.5780711530210212 | 9.5780711530208826 | 9.5780711530210390 | 9.5780711530210212 | 9.5780711530210212 | 9.5780711530207512 | 9.57807115302110 | 9.57807115302099 | Pimd/w512_pint_nose.inp |
| Pimd/w512_pint_piglet.inp | 9 | 1.0e-11 | 74.121568533050350 | 74.121568533146657 | 1.30621e-12 | 0 | 74.121568533146032 | 74.121568533145023 | 74.121568533145222 | 74.1215685331467 | 74.121568533146657 | 74.121568533146657 | 74.121568533146288 | 74.121568533145748 | 74.121568533148121 | 74.121568533147624 | 74.121568533049839 | 74.121568533148022 | 74.121568533147169 | 74.121568533049839 | 74.121568533148022 | 74.121568533147581 | 74.121568533049867 | 74.121568533051601 | 74.121568533148022 | 74.121568533146331 | 74.121568533146544 | 74.121568533147922 | 74.1215685331483 | 74.1215685331467 | Pimd/w512_pint_piglet.inp |
| Pimd/w512_pint_pile.inp | 9 | 3.0e-12 | 0.86626194213382846 | 0.86626194213379648 | 1.21806e-12 | 0 | 0.86626194213382801 | 0.86626194213333108 | 0.86626194213338747 | 0.866261942133925 | 0.86626194213385332 | 0.86626194213385332 | 0.86626194213369700 | 0.86626194213344121 | 0.86626194213475216 | 0.86626194213485164 | 0.86626194213387953 | 0.86626194213379648 | 0.86626194213339502 | 0.86626194213387953 | 0.86626194213379648 | 0.86626194213325292 | 0.86626194213386531 | 0.86626194213304686 | 0.86626194213379648 | 0.86626194213382846 | 0.86626194213382846 | 0.86626194213380492 | 0.866261942133077 | 0.866261942133155 | Pimd/w512_pint_pile.inp |
| Pimd/w512_pint_qtb_fp0.inp | 9 | 3.0e-12 | 0.74500234403960519 | 0.74500234403956522 | 7.66573e-13 | 0 | 0.74500234403953947 | 0.74500234404000842 | 0.74500234404013632 | 0.745002344039549 | 0.74500234403955545 | 0.74500234403955545 | 0.74500234404003862 | 0.74500234403928545 | 0.74500234403966203 | 0.74500234403986099 | 0.74500234403956522 | 0.74500234403955545 | 0.74500234403989651 | 0.74500234403956522 | 0.74500234403955545 | 0.74500234403991072 | 0.74500234403955723 | 0.74500234403986809 | 0.74500234403955545 | 0.74500234403960519 | 0.74500234403963717 | 0.74500234403952703 | 0.745002344039386 | 0.745002344039103 | Pimd/w512_pint_qtb_fp0.inp |
| Pimd/w512_pint_qtb_fp1-1.restart | 9 | 4.0e-10 | 1.2482810107580609 | 1.2482810107207314 | 6.04736e-11 | 0 | 1.2482810107205218 | 1.2482810107210547 | 1.2482810107207314 | 1.24828101072046 | 1.2482810107955657 | 1.2482810107955657 | 1.2482810107961768 | 1.2482810107962194 | 1.2482810107955302 | 1.2482810107957576 | 1.2482810107205964 | 1.2482810107205893 | 1.2482810107211577 | 1.2482810107206390 | 1.2482810107206319 | 1.2482810107205324 | 1.2482810107206532 | 1.2482810107959423 | 1.2482810107205893 | 1.2482810107205822 | 1.2482810107954947 | 1.2482810107206106 | 1.24828101072002 | 1.24828101079532 | Pimd/w512_pint_qtb_fp1-1.restart |
| Pimd/w512_pint_qtb_fp1.inp | 9 | 3.0e-11 | 0.69230596409781 | 0.69230596409897771 | 4.47485e-12 | 0 | 0.69230596409899281 | 0.69230596409922018 | 0.69230596409930545 | 0.692305964099004 | 0.69230596409663647 | 0.69230596409663647 | 0.69230596409740386 | 0.69230596409751755 | 0.69230596409602185 | 0.69230596409587974 | 0.69230596409900436 | 0.69230596409897771 | 0.69230596409911982 | 0.69230596409900436 | 0.69230596409897771 | 0.69230596409924772 | 0.69230596409902123 | 0.69230596409739320 | 0.69230596409897771 | 0.69230596409897061 | 0.69230596409663292 | 0.69230596409898215 | 0.692305964098879 | 0.692305964096237 | Pimd/w512_pint_qtb_fp1.inp |
| Pimd/water-in-helium-lastforce.inp | 9 | 7.0e-14 | 1.0708166830830485E-003 | 0.0010708166830830693 | 3.70575e-14 | 0 | 1.0708166830830596E-003 | 1.0708166830830596E-003 | 1.0708166830830596E-003 | 1.070816683083109E-003 | 1.0708166830830969E-003 | 1.0708166830830969E-003 | 1.0708166830830969E-003 | 1.0708166830830969E-003 | 1.0708166830830693E-003 | 1.0708166830830693E-003 | 1.0708166830830854E-003 | 1.0708166830830693E-003 | 1.0708166830830693E-003 | 1.0708166830830854E-003 | 1.0708166830830693E-003 | 1.0708166830830693E-003 | 1.0708166830830854E-003 | 1.0708166830830693E-003 | 1.0708166830830693E-003 | 1.0708166830830485E-003 | 1.0708166830830485E-003 | 1.07081668308305761E-3 | 1.070816683083054E-003 | 1.070816683083077E-003 | Pimd/water-in-helium-lastforce.inp |
| Pimd/water-in-helium-restart.inp | 9 | 1.0e-13 | 1.0716120146125518E-003 | 0.0010716120146125518 | 4.31005e-14 | 0 | 1.0716120146125410E-003 | 1.0716120146125410E-003 | 1.0716120146125410E-003 | 1.071612014612591E-003 | 1.0716120146125468E-003 | 1.0716120146125468E-003 | 1.0716120146125468E-003 | 1.0716120146125468E-003 | 1.0716120146125657E-003 | 1.0716120146125657E-003 | 1.0716120146125484E-003 | 1.0716120146125657E-003 | 1.0716120146125657E-003 | 1.0716120146125484E-003 | 1.0716120146125657E-003 | 1.0716120146125657E-003 | 1.0716120146125484E-003 | 1.0716120146125657E-003 | 1.0716120146125657E-003 | 1.0716120146125518E-003 | 1.0716120146125518E-003 | 1.0716120146125759E-3 | 1.071612014612534E-003 | 1.071612014612598E-003 | Pimd/water-in-helium-restart.inp |
| Pimd/water-in-helium-worm.inp | 9 | 1.0e-11 | -4.2331644539131863E-004 | -0.00042331644539131798 | 3.79059e-13 | 0 | -4.2331644539119341E-004 | -4.2331644539119341E-004 | -4.2331644539119341E-004 | -4.233164453911792E-004 | -4.2331644539137393E-004 | -4.2331644539137393E-004 | -4.2331644539137393E-004 | -4.2331644539137393E-004 | -4.2331644539131993E-004 | -4.2331644539131993E-004 | -4.2331644539136525E-004 | -4.2331644539131798E-004 | -4.2331644539131798E-004 | -4.2331644539136525E-004 | -4.2331644539131798E-004 | -4.2331644539131798E-004 | -4.2331644539136525E-004 | -4.2331644539131798E-004 | -4.2331644539131798E-004 | -4.2331644539131863E-004 | -4.2331644539131863E-004 | -4.23316445391378208E-4 | -4.233164453912958E-004 | -4.233164453911575E-004 | Pimd/water-in-helium-worm.inp |
| Pimd/water-in-helium.inp | 9 | 7.0e-14 | 1.0717546824070511E-003 | 0.0010717546824070649 | 1.29487e-14 | 0 | 1.0717546824070623E-003 | 1.0717546824070623E-003 | 1.0717546824070623E-003 | 1.071754682407054E-003 | 1.0717546824070511E-003 | 1.0717546824070511E-003 | 1.0717546824070511E-003 | 1.0717546824070511E-003 | 1.0717546824070721E-003 | 1.0717546824070721E-003 | 1.0717546824070656E-003 | 1.0717546824070721E-003 | 1.0717546824070721E-003 | 1.0717546824070656E-003 | 1.0717546824070721E-003 | 1.0717546824070721E-003 | 1.0717546824070656E-003 | 1.0717546824070721E-003 | 1.0717546824070721E-003 | 1.0717546824070511E-003 | 1.0717546824070511E-003 | 1.07175468240705237E-3 | 1.071754682407065E-003 | 1.071754682407073E-003 | Pimd/water-in-helium.inp |
| Pimd/water-micro-helium-therminit.inp | 9 | 1.0e-13 | 1.0713749938279485E-003 | 0.0010713749938279483 | 4.4122e-14 | 0 | 1.0713749938279483E-003 | 1.0713749938279483E-003 | 1.0713749938279483E-003 | 1.071374993827966E-003 | 1.0713749938279311E-003 | 1.0713749938279311E-003 | 1.0713749938279311E-003 | 1.0713749938279311E-003 | 1.0713749938279513E-003 | 1.0713749938279513E-003 | 1.0713749938279218E-003 | 1.0713749938279513E-003 | 1.0713749938279513E-003 | 1.0713749938279218E-003 | 1.0713749938279513E-003 | 1.0713749938279513E-003 | 1.0713749938279218E-003 | 1.0713749938279513E-003 | 1.0713749938279513E-003 | 1.0713749938279483E-003 | 1.0713749938279483E-003 | 1.07137499382790099E-3 | 1.071374993827932E-003 | 1.071374993827935E-003 | Pimd/water-micro-helium-therminit.inp |
| Pimd/water-micro-helium.inp | 9 | 1.0e-13 | 1.0713489620190466E-003 | 0.0010713489620190629 | 3.74439e-14 | 0 | 1.0713489620190581E-003 | 1.0713489620190581E-003 | 1.0713489620190581E-003 | 1.071348962019075E-003 | 1.0713489620190614E-003 | 1.0713489620190614E-003 | 1.0713489620190614E-003 | 1.0713489620190614E-003 | 1.0713489620190642E-003 | 1.0713489620190642E-003 | 1.0713489620190562E-003 | 1.0713489620190642E-003 | 1.0713489620190642E-003 | 1.0713489620190562E-003 | 1.0713489620190642E-003 | 1.0713489620190642E-003 | 1.0713489620190562E-003 | 1.0713489620190642E-003 | 1.0713489620190642E-003 | 1.0713489620190466E-003 | 1.0713489620190466E-003 | 1.071348962019072E-3 | 1.071348962019063E-003 | 1.071348962019103E-003 | Pimd/water-micro-helium.inp |
| QMMM/DFTB/regtest/epc_1.inp | 1 | 1.0e-14 | -4.07357205844602 | -4.07357205844602 | 0 | 0 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | -4.07357205844602 | QMMM/DFTB/regtest/epc_1.inp |
| QMMM/DFTB/regtest/epc_2.inp | 1 | 1.0e-14 | -4.0735502369332997 | -4.0735502369332997 | 2.39839e-15 | 0 | -4.07355023693329 | -4.07355023693330 | -4.07355023693329 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | QMMM/DFTB/regtest/epc_2.inp |
| QMMM/DFTB/regtest/epc_3.inp | 1 | 1.0e-14 | -4.1050091079608704 | -4.1050091079608704 | 2.38001e-15 | 0 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796088 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796088 | -4.10500910796088 | QMMM/DFTB/regtest/epc_3.inp |
| QMMM/DFTB/regtest/epc_4.inp | 1 | 1.0e-14 | -4.0735802037711499 | -4.0735802037711499 | 0 | 0 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | -4.07358020377115 | QMMM/DFTB/regtest/epc_4.inp |
| QMMM/DFTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | -4.1049845014555002 | -4.1049845014555002 | 2.38002e-15 | 0 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145551 | -4.10498450145550 | -4.10498450145551 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | -4.10498450145550 | QMMM/DFTB/regtest/wdim_nonscc.inp |
| QMMM/DFTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | -4.0735502369332997 | -4.0735502369332997 | 2.39839e-15 | 0 | -4.07355023693329 | -4.07355023693330 | -4.07355023693329 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | QMMM/DFTB/regtest/wdim_scc.inp |
| QMMM/DFTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | -4.10169797261567 | -4.1016979726156704 | 2.59847e-15 | 0 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | QMMM/DFTB/regtest/wdimmc_nonscc.inp |
| QMMM/DFTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | -4.07060757309577 | -4.0706075730957698 | 2.40012e-15 | 0 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309578 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | QMMM/DFTB/regtest/wdimmc_scc.inp |
| QMMM/QS/regtest-1/Ar-qmmm.inp | 1 | 4.0e-12 | -5.2387720527083701 | -5.2387720527171702 | 1.8e-12 | 0 | -5.23877205270837 | -5.23877205270871 | -5.23877205270834 | -5.23877205270835 | -5.23877205271742 | -5.23877205271778 | -5.23877205271766 | -5.23877205271805 | -5.23877205271994 | -5.23877205271997 | -5.23877205270868 | -5.23877205271717 | -5.23877205271744 | -5.23877205270835 | -5.23877205271737 | -5.23877205271735 | -5.23877205270774 | -5.23877205271727 | -5.23877205271717 | -5.23877205270838 | -5.23877205270814 | -5.23877205271707 | -5.23877205271715 | -5.23877205271984 | QMMM/QS/regtest-1/Ar-qmmm.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 1 | 1.0e-14 | -16.70851092183909 | -16.708510921839089 | 4.03995e-15 | 0 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183911 | -16.70851092183911 | -16.70851092183909 | -16.70851092183904 | -16.70851092183904 | -16.70851092183909 | -16.70851092183902 | -16.70851092183902 | -16.70851092183910 | -16.70851092183902 | -16.70851092183904 | -16.70851092183904 | -16.70851092183903 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp | 1 | 1.0e-14 | -16.76034008277382 | -16.760340082773808 | 2.33169e-15 | 0 | -16.76034008277380 | -16.76034008277380 | -16.76034008277380 | -16.76034008277380 | -16.76034008277381 | -16.76034008277381 | -16.76034008277381 | -16.76034008277381 | -16.76034008277384 | -16.76034008277384 | -16.76034008277380 | -16.76034008277378 | -16.76034008277378 | -16.76034008277381 | -16.76034008277384 | -16.76034008277384 | -16.76034008277381 | -16.76034008277384 | -16.76034008277378 | -16.76034008277377 | -16.76034008277384 | -16.76034008277380 | -16.76034008277381 | -16.76034008277382 | QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp | 7 | 1.0e-14 | -16.5977721447 | -16.597772144699999 | 0 | 0 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | -16.5977721447 | QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | 1 | 1.0e-14 | -16.85836829399452 | -16.85836829399452 | 5.90069e-15 | 0 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399453 | -16.85836829399453 | -16.85836829399450 | -16.85836829399450 | -16.85836829399452 | -16.85836829399455 | -16.85836829399454 | -16.85836829399452 | -16.85836829399442 | -16.85836829399443 | -16.85836829399453 | -16.85836829399442 | -16.85836829399455 | -16.85836829399455 | -16.85836829399443 | -16.85836829399452 | -16.85836829399453 | -16.85836829399452 | QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 1 | 2.0e-13 | -16.67363982385439 | -16.67363982385438 | 9.11955e-14 | 0 | -16.67363982385439 | -16.67363982385438 | -16.67363982385438 | -16.67363982385438 | -16.67363982385441 | -16.67363982385440 | -16.67363982385441 | -16.67363982385440 | -16.67363982385437 | -16.67363982385437 | -16.67363982385438 | -16.67363982385411 | -16.67363982385411 | -16.67363982385438 | -16.67363982385286 | -16.67363982385294 | -16.67363982385438 | -16.67363982385294 | -16.67363982385411 | -16.67363982385420 | -16.67363982385292 | -16.67363982385443 | -16.67363982385441 | -16.67363982385437 | QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp | 7 | 1.0e-14 | -17.1808434448 | -17.180843444800001 | 0 | 0 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | -17.1808434448 | QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp | 7 | 1.0e-14 | -17.1591059585 | -17.1591059585 | 0 | 0 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | -17.1591059585 | QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp | 7 | 1.0e-14 | -17.1808130385 | -17.180813038499998 | 0 | 0 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | -17.1808130385 | QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp | 7 | 1.0e-14 | -17.1808263887 | -17.180826388700002 | 0 | 0 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | -17.1808263887 | QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | 7 | 1.0e-14 | -17.4328106395 | -17.432810639500001 | 0 | 0 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp | 7 | 1.0e-14 | -17.4328106395 | -17.432810639500001 | 0 | 0 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106395 | QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | 1 | 3.0e-14 | -16.86188849951898 | -16.86188849951898 | 1.60128e-14 | 0 | -16.86188849951898 | -16.86188849951897 | -16.86188849951897 | -16.86188849951897 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951896 | -16.86188849951896 | -16.86188849951898 | -16.86188849951908 | -16.86188849951908 | -16.86188849951897 | -16.86188849951925 | -16.86188849951925 | -16.86188849951898 | -16.86188849951925 | -16.86188849951908 | -16.86188849951907 | -16.86188849951923 | -16.86188849951899 | -16.86188849951898 | -16.86188849951897 | QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 1 | 1.0e-14 | -16.833420207373582 | -16.833420207373582 | 5.48733e-15 | 0 | -16.83342020737359 | -16.83342020737358 | -16.83342020737357 | -16.83342020737358 | -16.83342020737359 | -16.83342020737359 | -16.83342020737358 | -16.83342020737359 | -16.83342020737353 | -16.83342020737353 | -16.83342020737358 | -16.83342020737354 | -16.83342020737354 | -16.83342020737357 | -16.83342020737350 | -16.83342020737349 | -16.83342020737359 | -16.83342020737349 | -16.83342020737354 | -16.83342020737354 | -16.83342020737350 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp | 7 | 1.0e-14 | -16.8201504947 | -16.820150494699998 | 0 | 0 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | -16.8201504947 | QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | 1 | 3.0e-14 | -16.86188849951898 | -16.86188849951898 | 1.60128e-14 | 0 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951897 | -16.86188849951897 | -16.86188849951897 | -16.86188849951897 | -16.86188849951897 | -16.86188849951896 | -16.86188849951895 | -16.86188849951898 | -16.86188849951908 | -16.86188849951909 | -16.86188849951897 | -16.86188849951925 | -16.86188849951925 | -16.86188849951898 | -16.86188849951923 | -16.86188849951908 | -16.86188849951907 | -16.86188849951923 | -16.86188849951899 | -16.86188849951899 | -16.86188849951898 | QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 1 | 1.0e-14 | -16.78375982392699 | -16.783759823926982 | 4.02184e-15 | 0 | -16.78375982392698 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -16.78375982392698 | -16.78375982392697 | -16.78375982392697 | -16.78375982392699 | -16.78375982392700 | -16.78375982392697 | -16.78375982392705 | -16.78375982392703 | -16.78375982392697 | -16.78375982392699 | -16.78375982392699 | -16.78375982392697 | -16.78375982392699 | -16.78375982392705 | -16.78375982392703 | -16.78375982392700 | -16.78375982392698 | -16.78375982392698 | -16.78375982392697 | QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | 1 | 1.0e-14 | -16.89896479547879 | -16.8989647954788 | 6.51721e-15 | 0 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547880 | -16.89896479547879 | -16.89896479547880 | -16.89896479547879 | -16.89896479547880 | -16.89896479547872 | -16.89896479547871 | -16.89896479547880 | -16.89896479547890 | -16.89896479547891 | -16.89896479547879 | -16.89896479547882 | -16.89896479547883 | -16.89896479547880 | -16.89896479547882 | -16.89896479547890 | -16.89896479547891 | -16.89896479547883 | -16.89896479547880 | -16.89896479547880 | -16.89896479547879 | QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 1 | 1.0e-14 | -16.87501328402680 | -16.87501328402681 | 5.26328e-15 | 0 | -16.87501328402680 | -16.87501328402680 | -16.87501328402680 | -16.87501328402681 | -16.87501328402681 | -16.87501328402680 | -16.87501328402681 | -16.87501328402681 | -16.87501328402683 | -16.87501328402683 | -16.87501328402680 | -16.87501328402690 | -16.87501328402690 | -16.87501328402680 | -16.87501328402686 | -16.87501328402686 | -16.87501328402681 | -16.87501328402684 | -16.87501328402690 | -16.87501328402690 | -16.87501328402687 | -16.87501328402681 | -16.87501328402681 | -16.87501328402682 | QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 1 | 1.0e-14 | -16.693619987880659 | -16.693619987880659 | 6.59738e-15 | 0 | -16.69361998788066 | -16.69361998788066 | -16.69361998788066 | -16.69361998788066 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788066 | -16.69361998788070 | -16.69361998788071 | -16.69361998788066 | -16.69361998788055 | -16.69361998788055 | -16.69361998788066 | -16.69361998788076 | -16.69361998788075 | -16.69361998788067 | -16.69361998788077 | -16.69361998788055 | -16.69361998788055 | -16.69361998788076 | -16.69361998788067 | -16.69361998788066 | -16.69361998788066 | QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp | 1 | 2.0e-14 | -50.19552620359779 | -50.195526203597773 | 1.07582e-14 | 0 | -50.19552620359778 | -50.19552620359777 | -50.19552620359775 | -50.19552620359780 | -50.19552620359775 | -50.19552620359776 | -50.19552620359776 | -50.19552620359777 | -50.19552620359794 | -50.19552620359794 | -50.19552620359777 | -50.19552620359831 | -50.19552620359828 | -50.19552620359778 | -50.19552620359726 | -50.19552620359728 | -50.19552620359777 | -50.19552620359725 | -50.19552620359831 | -50.19552620359828 | -50.19552620359728 | -50.19552620359772 | -50.19552620359777 | -50.19552620359771 | QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-1.inp | 7 | 1.0e-14 | -16.8984814277 | -16.898481427699998 | 0 | 0 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | -16.8984814277 | QMMM/QS/regtest-1/H2O-qmmm-none-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp | 1 | 4.0e-14 | -33.47241414134169 | -33.472414141341673 | 1.71944e-14 | 0 | -33.47241414134168 | -33.47241414134166 | -33.47241414134167 | -33.47241414134169 | -33.47241414134169 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134157 | -33.47241414134157 | -33.47241414134167 | -33.47241414134110 | -33.47241414134111 | -33.47241414134167 | -33.47241414134174 | -33.47241414134176 | -33.47241414134169 | -33.47241414134174 | -33.47241414134110 | -33.47241414134111 | -33.47241414134172 | -33.47241414134167 | -33.47241414134168 | -33.47241414134169 | QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp | 1 | 3.0e-14 | -12.91328069126081 | -12.913280691260811 | 1.77453e-14 | 0 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126080 | -12.91328069126081 | -12.91328069126068 | -12.91328069126068 | -12.91328069126081 | -12.91328069126101 | -12.91328069126103 | -12.91328069126081 | -12.91328069126101 | -12.91328069126068 | -12.91328069126068 | -12.91328069126104 | -12.91328069126080 | -12.91328069126081 | -12.91328069126080 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp | 1 | 3.0e-14 | -12.91297474165067 | -12.91297474165067 | 1.77457e-14 | 0 | -12.91297474165067 | -12.91297474165068 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165064 | -12.91297474165063 | -12.91297474165067 | -12.91297474165063 | -12.91297474165063 | -12.91297474165067 | -12.91297474165044 | -12.91297474165044 | -12.91297474165067 | -12.91297474165045 | -12.91297474165063 | -12.91297474165061 | -12.91297474165044 | -12.91297474165066 | -12.91297474165067 | -12.91297474165066 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp | 1 | 5.0e-14 | -12.91332340555361 | -12.91332340555361 | 2.86125e-14 | 0 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555359 | -12.91332340555359 | -12.91332340555361 | -12.91332340555374 | -12.91332340555375 | -12.91332340555361 | -12.91332340555326 | -12.91332340555324 | -12.91332340555361 | -12.91332340555325 | -12.91332340555374 | -12.91332340555374 | -12.91332340555327 | -12.91332340555361 | -12.91332340555361 | -12.91332340555360 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp | 1 | 6.0e-14 | -12.91325023093564 | -12.913250230935629 | 2.64117e-14 | 0 | -12.91325023093564 | -12.91325023093564 | -12.91325023093564 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093557 | -12.91325023093558 | -12.91325023093564 | -12.91325023093595 | -12.91325023093595 | -12.91325023093563 | -12.91325023093595 | -12.91325023093557 | -12.91325023093558 | -12.91325023093597 | -12.91325023093563 | -12.91325023093563 | -12.91325023093562 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp | 1 | 9.0e-14 | -12.91299456139047 | -12.91299456139047 | 4.48457e-14 | 0 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139049 | -12.91299456139049 | -12.91299456139047 | -12.91299456139074 | -12.91299456139074 | -12.91299456139047 | -12.91299456138989 | -12.91299456138989 | -12.91299456139047 | -12.91299456138989 | -12.91299456139074 | -12.91299456139074 | -12.91299456138989 | -12.91299456139046 | -12.91299456139046 | -12.91299456139046 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp | 1 | 6.0e-14 | -12.91325018773841 | -12.913250187738409 | 2.9438e-14 | 0 | -12.91325018773841 | -12.91325018773841 | -12.91325018773841 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | -12.91325018773840 | -12.91325018773840 | -12.91325018773845 | -12.91325018773845 | -12.91325018773841 | -12.91325018773866 | -12.91325018773866 | -12.91325018773841 | -12.91325018773803 | -12.91325018773804 | -12.91325018773841 | -12.91325018773803 | -12.91325018773866 | -12.91325018773867 | -12.91325018773805 | -12.91325018773840 | -12.91325018773840 | -12.91325018773839 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp | 1 | 2.0e-14 | -12.91325925146546 | -12.91325925146546 | 8.52876e-15 | 0 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146551 | -12.91325925146551 | -12.91325925146545 | -12.91325925146535 | -12.91325925146535 | -12.91325925146545 | -12.91325925146552 | -12.91325925146552 | -12.91325925146546 | -12.91325925146552 | -12.91325925146535 | -12.91325925146535 | -12.91325925146552 | -12.91325925146545 | -12.91325925146545 | -12.91325925146545 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp | 1 | 6.0e-14 | -12.913367183821659 | -12.913367183821659 | 2.94377e-14 | 0 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382204 | -12.91336718382204 | -12.91336718382166 | -12.91336718382153 | -12.91336718382152 | -12.91336718382166 | -12.91336718382152 | -12.91336718382204 | -12.91336718382204 | -12.91336718382154 | -12.91336718382165 | -12.91336718382166 | -12.91336718382165 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp | 1 | 8.0e-14 | -12.9133675363151 | -12.9133675363151 | 4.33313e-14 | 0 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631511 | -12.91336753631510 | -12.91336753631510 | -12.91336753631505 | -12.91336753631505 | -12.91336753631510 | -12.91336753631486 | -12.91336753631486 | -12.91336753631511 | -12.91336753631566 | -12.91336753631566 | -12.91336753631511 | -12.91336753631565 | -12.91336753631486 | -12.91336753631486 | -12.91336753631565 | -12.91336753631510 | -12.91336753631510 | -12.91336753631509 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp | 1 | 5.0e-14 | -12.90417644796692 | -12.90417644796692 | 2.56043e-14 | 0 | -12.90417644796692 | -12.90417644796692 | -12.90417644796692 | -12.90417644796693 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796687 | -12.90417644796687 | -12.90417644796692 | -12.90417644796693 | -12.90417644796693 | -12.90417644796692 | -12.90417644796723 | -12.90417644796723 | -12.90417644796692 | -12.90417644796723 | -12.90417644796693 | -12.90417644796694 | -12.90417644796725 | -12.90417644796692 | -12.90417644796691 | -12.90417644796691 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp | 1 | 1.0e-14 | -12.90712061196071 | -12.90712061196071 | 3.85353e-15 | 0 | -12.90712061196071 | -12.90712061196072 | -12.90712061196071 | -12.90712061196072 | -12.90712061196072 | -12.90712061196072 | -12.90712061196072 | -12.90712061196072 | -12.90712061196073 | -12.90712061196073 | -12.90712061196071 | -12.90712061196070 | -12.90712061196069 | -12.90712061196072 | -12.90712061196067 | -12.90712061196067 | -12.90712061196071 | -12.90712061196068 | -12.90712061196070 | -12.90712061196069 | -12.90712061196066 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp | 1 | 1.0e-13 | -12.90733560862245 | -12.90733560862245 | 6.42703e-14 | 0 | -12.90733560862247 | -12.90733560862246 | -12.90733560862246 | -12.90733560862247 | -12.90733560862242 | -12.90733560862242 | -12.90733560862242 | -12.90733560862242 | -12.90733560862239 | -12.90733560862239 | -12.90733560862246 | -12.90733560862268 | -12.90733560862269 | -12.90733560862247 | -12.90733560862164 | -12.90733560862165 | -12.90733560862246 | -12.90733560862164 | -12.90733560862268 | -12.90733560862269 | -12.90733560862162 | -12.90733560862245 | -12.90733560862245 | -12.90733560862244 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp | 1 | 3.0e-14 | -12.92642686633922 | -12.926426866339209 | 6.18393e-15 | 0 | -12.92642686633922 | -12.92642686633923 | -12.92642686633923 | -12.92642686633922 | -12.92642686633919 | -12.92642686633919 | -12.92642686633918 | -12.92642686633918 | -12.92642686633915 | -12.92642686633915 | -12.92642686633922 | -12.92642686633924 | -12.92642686633922 | -12.92642686633923 | -12.92642686633913 | -12.92642686633913 | -12.92642686633922 | -12.92642686633915 | -12.92642686633924 | -12.92642686633924 | -12.92642686633913 | -12.92642686633921 | -12.92642686633920 | -12.92642686633920 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp | 1 | 1.0e-13 | -12.922306022304049 | -12.92230602230404 | 6.26838e-14 | 0 | -12.92230602230405 | -12.92230602230406 | -12.92230602230406 | -12.92230602230406 | -12.92230602230404 | -12.92230602230404 | -12.92230602230404 | -12.92230602230404 | -12.92230602230404 | -12.92230602230404 | -12.92230602230405 | -12.92230602230374 | -12.92230602230373 | -12.92230602230406 | -12.92230602230323 | -12.92230602230323 | -12.92230602230406 | -12.92230602230323 | -12.92230602230374 | -12.92230602230374 | -12.92230602230324 | -12.92230602230405 | -12.92230602230405 | -12.92230602230404 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp | 1 | 8.0e-14 | -12.91849696653665 | -12.91849696653664 | 4.09765e-14 | 0 | -12.91849696653665 | -12.91849696653665 | -12.91849696653665 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653659 | -12.91849696653658 | -12.91849696653665 | -12.91849696653617 | -12.91849696653617 | -12.91849696653665 | -12.91849696653717 | -12.91849696653716 | -12.91849696653665 | -12.91849696653716 | -12.91849696653617 | -12.91849696653617 | -12.91849696653716 | -12.91849696653664 | -12.91849696653664 | -12.91849696653663 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp | 1 | 3.0e-14 | -12.91621682584684 | -12.916216825846851 | 1.62284e-14 | 0 | -12.91621682584684 | -12.91621682584685 | -12.91621682584684 | -12.91621682584685 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584685 | -12.91621682584689 | -12.91621682584690 | -12.91621682584684 | -12.91621682584706 | -12.91621682584705 | -12.91621682584684 | -12.91621682584687 | -12.91621682584687 | -12.91621682584684 | -12.91621682584687 | -12.91621682584706 | -12.91621682584706 | -12.91621682584688 | -12.91621682584683 | -12.91621682584684 | -12.91621682584683 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp | 1 | 9.0e-14 | -12.914371661785999 | -12.914371661785999 | 4.71793e-14 | 0 | -12.91437166178600 | -12.91437166178599 | -12.91437166178600 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178600 | -12.91437166178600 | -12.91437166178605 | -12.91437166178604 | -12.91437166178599 | -12.91437166178602 | -12.91437166178602 | -12.91437166178600 | -12.91437166178540 | -12.91437166178540 | -12.91437166178599 | -12.91437166178540 | -12.91437166178602 | -12.91437166178602 | -12.91437166178539 | -12.91437166178599 | -12.91437166178599 | -12.91437166178598 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp | 1 | 3.0e-14 | -12.91834967974590 | -12.9183496797459 | 1.55382e-14 | 0 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974586 | -12.91834967974585 | -12.91834967974590 | -12.91834967974610 | -12.91834967974610 | -12.91834967974590 | -12.91834967974587 | -12.91834967974587 | -12.91834967974590 | -12.91834967974587 | -12.91834967974610 | -12.91834967974610 | -12.91834967974587 | -12.91834967974590 | -12.91834967974589 | -12.91834967974589 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp | 1 | 3.0e-14 | -12.91820135888607 | -12.91820135888606 | 1.7051e-14 | 0 | -12.91820135888607 | -12.91820135888607 | -12.91820135888606 | -12.91820135888607 | -12.91820135888607 | -12.91820135888606 | -12.91820135888607 | -12.91820135888606 | -12.91820135888596 | -12.91820135888597 | -12.91820135888606 | -12.91820135888612 | -12.91820135888612 | -12.91820135888606 | -12.91820135888586 | -12.91820135888586 | -12.91820135888607 | -12.91820135888584 | -12.91820135888612 | -12.91820135888613 | -12.91820135888585 | -12.91820135888605 | -12.91820135888606 | -12.91820135888605 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp | 1 | 1.0e-14 | -12.9184714476065 | -12.918471447606491 | 1.65006e-15 | 0 | -12.91847144760650 | -12.91847144760650 | -12.91847144760650 | -12.91847144760650 | -12.91847144760649 | -12.91847144760649 | -12.91847144760649 | -12.91847144760650 | -12.91847144760647 | -12.91847144760647 | -12.91847144760650 | -12.91847144760647 | -12.91847144760647 | -12.91847144760650 | -12.91847144760649 | -12.91847144760649 | -12.91847144760650 | -12.91847144760649 | -12.91847144760647 | -12.91847144760647 | -12.91847144760650 | -12.91847144760649 | -12.91847144760650 | -12.91847144760649 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp | 1 | 6.0e-14 | -12.91841635717047 | -12.91841635717047 | 2.4751e-14 | 0 | -12.91841635717048 | -12.91841635717047 | -12.91841635717047 | -12.91841635717048 | -12.91841635717047 | -12.91841635717047 | -12.91841635717047 | -12.91841635717047 | -12.91841635717038 | -12.91841635717038 | -12.91841635717047 | -12.91841635717024 | -12.91841635717024 | -12.91841635717047 | -12.91841635717016 | -12.91841635717016 | -12.91841635717047 | -12.91841635717015 | -12.91841635717024 | -12.91841635717024 | -12.91841635717015 | -12.91841635717047 | -12.91841635717047 | -12.91841635717046 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp | 1 | 3.0e-14 | -12.91812153532482 | -12.91812153532482 | 2.17264e-14 | 0 | -12.91812153532482 | -12.91812153532482 | -12.91812153532482 | -12.91812153532481 | -12.91812153532482 | -12.91812153532481 | -12.91812153532482 | -12.91812153532482 | -12.91812153532493 | -12.91812153532493 | -12.91812153532482 | -12.91812153532454 | -12.91812153532454 | -12.91812153532482 | -12.91812153532492 | -12.91812153532492 | -12.91812153532482 | -12.91812153532492 | -12.91812153532454 | -12.91812153532454 | -12.91812153532490 | -12.91812153532481 | -12.91812153532482 | -12.91812153532481 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp | 1 | 1.0e-14 | -12.91839103491836 | -12.918391034918359 | 7.70034e-15 | 0 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491839 | -12.91839103491839 | -12.91839103491836 | -12.91839103491826 | -12.91839103491826 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491836 | -12.91839103491835 | -12.91839103491826 | -12.91839103491827 | -12.91839103491835 | -12.91839103491835 | -12.91839103491836 | -12.91839103491835 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp | 1 | 5.0e-14 | -12.91855954617379 | -12.918559546173791 | 2.54383e-14 | 0 | -12.91855954617379 | -12.91855954617379 | -12.91855954617379 | -12.91855954617378 | -12.91855954617378 | -12.91855954617378 | -12.91855954617378 | -12.91855954617378 | -12.91855954617376 | -12.91855954617377 | -12.91855954617378 | -12.91855954617391 | -12.91855954617390 | -12.91855954617379 | -12.91855954617412 | -12.91855954617412 | -12.91855954617379 | -12.91855954617412 | -12.91855954617391 | -12.91855954617391 | -12.91855954617411 | -12.91855954617378 | -12.91855954617378 | -12.91855954617377 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp | 1 | 9.0e-14 | -12.91861259602525 | -12.918612596025239 | 4.64762e-14 | 0 | -12.91861259602525 | -12.91861259602525 | -12.91861259602525 | -12.91861259602524 | -12.91861259602524 | -12.91861259602524 | -12.91861259602524 | -12.91861259602524 | -12.91861259602523 | -12.91861259602523 | -12.91861259602525 | -12.91861259602523 | -12.91861259602523 | -12.91861259602524 | -12.91861259602584 | -12.91861259602583 | -12.91861259602525 | -12.91861259602584 | -12.91861259602523 | -12.91861259602523 | -12.91861259602583 | -12.91861259602523 | -12.91861259602524 | -12.91861259602524 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp | 1 | 3.0e-14 | -12.91839462799581 | -12.918394627995809 | 1.38881e-14 | 0 | -12.91839462799581 | -12.91839462799582 | -12.91839462799581 | -12.91839462799581 | -12.91839462799581 | -12.91839462799581 | -12.91839462799581 | -12.91839462799581 | -12.91839462799592 | -12.91839462799592 | -12.91839462799581 | -12.91839462799564 | -12.91839462799564 | -12.91839462799581 | -12.91839462799597 | -12.91839462799597 | -12.91839462799581 | -12.91839462799597 | -12.91839462799564 | -12.91839462799563 | -12.91839462799598 | -12.91839462799580 | -12.91839462799580 | -12.91839462799580 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp | 1 | 2.0e-14 | -12.90734521130708 | -12.90734521130708 | 6.19307e-15 | 0 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130703 | -12.90734521130703 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | -12.90734521130709 | -12.90734521130715 | -12.90734521130715 | -12.90734521130708 | -12.90734521130716 | -12.90734521130708 | -12.90734521130709 | -12.90734521130716 | -12.90734521130708 | -12.90734521130708 | -12.90734521130708 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp | 1 | 2.0e-14 | -12.912834083299121 | -12.912834083299121 | 1.40317e-14 | 0 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329912 | -12.91283408329922 | -12.91283408329922 | -12.91283408329912 | -12.91283408329894 | -12.91283408329894 | -12.91283408329912 | -12.91283408329929 | -12.91283408329929 | -12.91283408329912 | -12.91283408329929 | -12.91283408329894 | -12.91283408329895 | -12.91283408329928 | -12.91283408329911 | -12.91283408329912 | -12.91283408329912 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp | 1 | 4.0e-14 | -12.91058208430419 | -12.91058208430419 | 1.85745e-14 | 0 | -12.91058208430419 | -12.91058208430419 | -12.91058208430419 | -12.91058208430419 | -12.91058208430418 | -12.91058208430418 | -12.91058208430418 | -12.91058208430418 | -12.91058208430424 | -12.91058208430423 | -12.91058208430419 | -12.91058208430428 | -12.91058208430428 | -12.91058208430419 | -12.91058208430396 | -12.91058208430396 | -12.91058208430419 | -12.91058208430396 | -12.91058208430428 | -12.91058208430426 | -12.91058208430395 | -12.91058208430418 | -12.91058208430418 | -12.91058208430418 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp | 1 | 3.0e-14 | -12.94682754743678 | -12.946827547436779 | 1.93458e-14 | 0 | -12.94682754743678 | -12.94682754743678 | -12.94682754743678 | -12.94682754743676 | -12.94682754743675 | -12.94682754743675 | -12.94682754743677 | -12.94682754743675 | -12.94682754743672 | -12.94682754743673 | -12.94682754743679 | -12.94682754743701 | -12.94682754743698 | -12.94682754743678 | -12.94682754743697 | -12.94682754743697 | -12.94682754743679 | -12.94682754743695 | -12.94682754743701 | -12.94682754743703 | -12.94682754743701 | -12.94682754743675 | -12.94682754743674 | -12.94682754743672 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp | 1 | 4.0e-14 | -12.92452860733718 | -12.924528607337169 | 1.53934e-14 | 0 | -12.92452860733719 | -12.92452860733718 | -12.92452860733719 | -12.92452860733719 | -12.92452860733717 | -12.92452860733717 | -12.92452860733717 | -12.92452860733717 | -12.92452860733709 | -12.92452860733709 | -12.92452860733718 | -12.92452860733712 | -12.92452860733712 | -12.92452860733719 | -12.92452860733698 | -12.92452860733697 | -12.92452860733718 | -12.92452860733698 | -12.92452860733712 | -12.92452860733713 | -12.92452860733698 | -12.92452860733717 | -12.92452860733718 | -12.92452860733717 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp | 1 | 4.0e-14 | -12.92123918724425 | -12.92123918724425 | 2.32334e-14 | 0 | -12.92123918724425 | -12.92123918724426 | -12.92123918724425 | -12.92123918724426 | -12.92123918724425 | -12.92123918724424 | -12.92123918724425 | -12.92123918724425 | -12.92123918724421 | -12.92123918724421 | -12.92123918724425 | -12.92123918724455 | -12.92123918724454 | -12.92123918724426 | -12.92123918724439 | -12.92123918724438 | -12.92123918724426 | -12.92123918724438 | -12.92123918724455 | -12.92123918724453 | -12.92123918724438 | -12.92123918724424 | -12.92123918724425 | -12.92123918724424 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp | 1 | 1.0e-13 | -12.91960951301941 | -12.91960951301942 | 4.881e-14 | 0 | -12.91960951301941 | -12.91960951301942 | -12.91960951301941 | -12.91960951301942 | -12.91960951301942 | -12.91960951301942 | -12.91960951301942 | -12.91960951301942 | -12.91960951301933 | -12.91960951301932 | -12.91960951301942 | -12.91960951301896 | -12.91960951301896 | -12.91960951301942 | -12.91960951302004 | -12.91960951302005 | -12.91960951301942 | -12.91960951302005 | -12.91960951301896 | -12.91960951301897 | -12.91960951302004 | -12.91960951301941 | -12.91960951301941 | -12.91960951301941 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp | 1 | 2.0e-14 | -12.91867786991166 | -12.91867786991167 | 1.30628e-14 | 0 | -12.91867786991167 | -12.91867786991167 | -12.91867786991167 | -12.91867786991167 | -12.91867786991167 | -12.91867786991166 | -12.91867786991167 | -12.91867786991167 | -12.91867786991166 | -12.91867786991166 | -12.91867786991167 | -12.91867786991184 | -12.91867786991184 | -12.91867786991167 | -12.91867786991180 | -12.91867786991179 | -12.91867786991167 | -12.91867786991179 | -12.91867786991184 | -12.91867786991184 | -12.91867786991180 | -12.91867786991166 | -12.91867786991166 | -12.91867786991165 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp |
| QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | 7 | 1.0e-14 | -27.430559483700002 | -27.430559483700002 | 0 | 0 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | -27.4305594837 | QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 1 | 1.0e-14 | -27.995411661351529 | -27.995411661351529 | 9.26395e-15 | 0 | -27.99541166135153 | -27.99541166135155 | -27.99541166135153 | -27.99541166135153 | -27.99541166135153 | -27.99541166135153 | -27.99541166135153 | -27.99541166135153 | -27.99541166135154 | -27.99541166135153 | -27.99541166135153 | -27.99541166135158 | -27.99541166135158 | -27.99541166135155 | -27.99541166135178 | -27.99541166135176 | -27.99541166135154 | -27.99541166135179 | -27.99541166135158 | -27.99541166135157 | -27.99541166135178 | -27.99541166135153 | -27.99541166135153 | -27.99541166135152 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 1 | 1.0e-14 | -27.99615935895865 | -27.996159358958639 | 2.4111e-15 | 0 | -27.99615935895864 | -27.99615935895865 | -27.99615935895864 | -27.99615935895864 | -27.99615935895865 | -27.99615935895864 | -27.99615935895866 | -27.99615935895864 | -27.99615935895865 | -27.99615935895865 | -27.99615935895864 | -27.99615935895858 | -27.99615935895857 | -27.99615935895865 | -27.99615935895861 | -27.99615935895860 | -27.99615935895866 | -27.99615935895861 | -27.99615935895858 | -27.99615935895859 | -27.99615935895861 | -27.99615935895864 | -27.99615935895864 | -27.99615935895863 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 7 | 1.0e-14 | -58.781943551200001 | -58.781943551200001 | 0 | 0 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | -58.7819435512 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | 7 | 1.0e-14 | -69.418645194099994 | -69.418645194099994 | 0 | 0 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | -69.4186451941 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 1 | 1.0e-13 | -14.2064009962996 | -14.2064009962996 | 2.03814e-14 | 0 | -14.20640099629935 | -14.20640099629945 | -14.20640099629935 | -14.20640099629961 | -14.20640099629961 | -14.20640099629960 | -14.20640099629931 | -14.20640099629960 | -14.20640099629960 | -14.20640099629960 | -14.20640099629965 | -14.20640099629961 | -14.20640099629962 | -14.20640099629962 | -14.20640099629947 | -14.20640099629948 | -14.20640099629962 | -14.20640099629952 | -14.20640099629961 | -14.20640099629957 | -14.20640099629946 | -14.20640099629960 | -14.20640099629962 | -14.20640099629962 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | 7 | 1.0e-14 | -14.564420375899999 | -14.564420375899999 | 0 | 0 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | -14.5644203759 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 1 | 6.0e-14 | -16.286464662188639 | -16.286464662188639 | 1.91962e-14 | 0 | -16.28646466218864 | -16.28646466218862 | -16.28646466218870 | -16.28646466218863 | -16.28646466218863 | -16.28646466218866 | -16.28646466218863 | -16.28646466218864 | -16.28646466218860 | -16.28646466218867 | -16.28646466218862 | -16.28646466218858 | -16.28646466218865 | -16.28646466218870 | -16.28646466218887 | -16.28646466218886 | -16.28646466218866 | -16.28646466218895 | -16.28646466218858 | -16.28646466218866 | -16.28646466218887 | -16.28646466218861 | -16.28646466218866 | -16.28646466218863 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 1 | 3.0e-14 | -14.206400996299481 | -14.206400996299481 | 8.50266e-15 | 0 | -14.20640099629949 | -14.20640099629947 | -14.20640099629951 | -14.20640099629951 | -14.20640099629948 | -14.20640099629949 | -14.20640099629949 | -14.20640099629948 | -14.20640099629948 | -14.20640099629947 | -14.20640099629950 | -14.20640099629944 | -14.20640099629945 | -14.20640099629950 | -14.20640099629938 | -14.20640099629936 | -14.20640099629948 | -14.20640099629937 | -14.20640099629944 | -14.20640099629948 | -14.20640099629938 | -14.20640099629948 | -14.20640099629949 | -14.20640099629948 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 1 | 4.0e-14 | -14.2064009962995 | -14.206400996299489 | 8.37763e-15 | 0 | -14.20640099629947 | -14.20640099629949 | -14.20640099629951 | -14.20640099629950 | -14.20640099629948 | -14.20640099629952 | -14.20640099629949 | -14.20640099629949 | -14.20640099629948 | -14.20640099629949 | -14.20640099629950 | -14.20640099629949 | -14.20640099629947 | -14.20640099629949 | -14.20640099629939 | -14.20640099629939 | -14.20640099629949 | -14.20640099629937 | -14.20640099629949 | -14.20640099629951 | -14.20640099629942 | -14.20640099629949 | -14.20640099629949 | -14.20640099629948 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 1 | 1.0e-13 | -14.20640099629961 | -14.2064009962996 | 1.96312e-14 | 0 | -14.20640099629962 | -14.20640099629932 | -14.20640099629964 | -14.20640099629961 | -14.20640099629935 | -14.20640099629935 | -14.20640099629936 | -14.20640099629961 | -14.20640099629962 | -14.20640099629961 | -14.20640099629960 | -14.20640099629960 | -14.20640099629959 | -14.20640099629962 | -14.20640099629947 | -14.20640099629949 | -14.20640099629962 | -14.20640099629950 | -14.20640099629960 | -14.20640099629957 | -14.20640099629946 | -14.20640099629960 | -14.20640099629960 | -14.20640099629938 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 1 | 1.0e-13 | -14.93841856898772 | -14.93841856898772 | 1.14155e-14 | 0 | -14.93841856898787 | -14.93841856898774 | -14.93841856898772 | -14.93841856898773 | -14.93841856898771 | -14.93841856898771 | -14.93841856898786 | -14.93841856898772 | -14.93841856898772 | -14.93841856898773 | -14.93841856898774 | -14.93841856898769 | -14.93841856898769 | -14.93841856898772 | -14.93841856898785 | -14.93841856898789 | -14.93841856898788 | -14.93841856898784 | -14.93841856898769 | -14.93841856898770 | -14.93841856898785 | -14.93841856898772 | -14.93841856898770 | -14.93841856898774 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | 7 | 1.0e-14 | -14.5593809075 | -14.5593809075 | 0 | 0 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | -14.5593809075 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp |
| QMMM/QS/regtest-3/constr.inp | 7 | 7.0e-12 | -28.231415141199999 | -28.231415141199999 | 3.54222e-12 | 0 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151412 | -28.2314151413 | -28.2314151413 | -28.2314151412 | -28.2314151412 | -28.2314151412 | QMMM/QS/regtest-3/constr.inp |
| QMMM/QS/regtest-3/constr_hb_mm.inp | 1 | 7.0e-14 | -30.728315242426049 | -30.728315242426039 | 2.24297e-14 | 0 | -30.72831524242602 | -30.72831524242602 | -30.72831524242602 | -30.72831524242602 | -30.72831524242645 | -30.72831524242645 | -30.72831524242645 | -30.72831524242645 | -30.72831524242641 | -30.72831524242641 | -30.72831524242603 | -30.72831524242610 | -30.72831524242608 | -30.72831524242604 | -30.72831524242567 | -30.72831524242567 | -30.72831524242604 | -30.72831524242567 | -30.72831524242610 | -30.72831524242567 | -30.72831524242535 | -30.72831524242613 | -30.72831524242613 | -30.72831524242598 | QMMM/QS/regtest-3/constr_hb_mm.inp |
| QMMM/QS/regtest-3/constr_hb_qm.inp | 1 | 8.0e-14 | -30.55019251857215 | -30.55019251857232 | 1.60482e-14 | 0 | -30.55019251857213 | -30.55019251857214 | -30.55019251857212 | -30.55019251857212 | -30.55019251857262 | -30.55019251857260 | -30.55019251857262 | -30.55019251857263 | -30.55019251857264 | -30.55019251857262 | -30.55019251857214 | -30.55019251857233 | -30.55019251857232 | -30.55019251857214 | -30.55019251857281 | -30.55019251857281 | -30.55019251857215 | -30.55019251857280 | -30.55019251857233 | -30.55019251857188 | -30.55019251857213 | -30.55019251857221 | -30.55019251857219 | -30.55019251857210 | QMMM/QS/regtest-3/constr_hb_qm.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 1 | 7.0e-14 | -487.25602647620707 | -487.25602647620707 | 3.10316e-14 | 0 | -487.25602647620701 | -487.25602647620701 | -487.25602647620701 | -487.25602647620690 | -487.25602647620707 | -487.25602647620701 | -487.25602647620707 | -487.25602647620707 | -487.25602647620747 | -487.25602647620747 | -487.25602647620707 | -487.25602647621065 | -487.25602647621099 | -487.25602647620718 | -487.25602647619195 | -487.25602647619218 | -487.25602647620707 | -487.25602647619201 | -487.25602647621065 | -487.25602647621099 | -487.25602647619263 | -487.25602647620701 | -487.25602647620718 | -487.25602647620713 | QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 1 | 2.0e-14 | -487.3189844762976 | -487.3189844762976 | 9.33162e-15 | 0 | -487.31898447629760 | -487.31898447629760 | -487.31898447629760 | -487.31898447629760 | -487.31898447629760 | -487.31898447629754 | -487.31898447629754 | -487.31898447629754 | -487.31898447629425 | -487.31898447629436 | -487.31898447629766 | -487.31898447629868 | -487.31898447629868 | -487.31898447629760 | -487.31898447630215 | -487.31898447630209 | -487.31898447629760 | -487.31898447630198 | -487.31898447629868 | -487.31898447629811 | -487.31898447630203 | -487.31898447629749 | -487.31898447629749 | -487.31898447629754 | QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | 1 | 3.0e-14 | -488.02714101493734 | -488.02714101493734 | 1.84032e-14 | 0 | -488.02714101493734 | -488.02714101493734 | -488.02714101493734 | -488.02714101493734 | -488.02714101493723 | -488.02714101493734 | -488.02714101493723 | -488.02714101493740 | -488.02714101493615 | -488.02714101493615 | -488.02714101493734 | -488.02714101494632 | -488.02714101494621 | -488.02714101493734 | -488.02714101493098 | -488.02714101493109 | -488.02714101493734 | -488.02714101493115 | -488.02714101494632 | -488.02714101494627 | -488.02714101493126 | -488.02714101493746 | -488.02714101493734 | -488.02714101493740 | QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp |
| QMMM/QS/regtest-3/water_3_dist.inp | 2 | 1.0e-14 | -0.171314409831E+02 | -17.131440983099999 | 0 | 0 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | -0.171314409831E+02 | QMMM/QS/regtest-3/water_3_dist.inp |
| QMMM/QS/regtest-4/acn-conn-1.inp | 1 | 2.0e-10 | -291.98859621184181 | -291.98859621967256 | 7.15042e-11 | 0 | -291.98859621197676 | -291.98859624009259 | -291.98859621187472 | -291.98859621208715 | -291.98859621783345 | -291.98859622076463 | -291.98859621785778 | -291.98859622071848 | -291.98859621976135 | -291.98859621981705 | -291.98859621205924 | -291.98859622080113 | -291.98859622083808 | -291.98859624055098 | -291.98859621808617 | -291.98859621812090 | -291.98859624030865 | -291.98859621870429 | -291.98859622080113 | -291.98859622090509 | -291.98859621231554 | -291.98859621949765 | -291.98859621203661 | -291.98859621967256 | QMMM/QS/regtest-4/acn-conn-1.inp |
| QMMM/QS/regtest-4/acn-qmmm-re.inp | 1 | 1.0e-12 | -14.78512402427952 | -14.78512402428057 | 3.46258e-13 | 0 | -14.78512402428029 | -14.78512402427922 | -14.78512402428029 | -14.78512402427915 | -14.78512402428171 | -14.78512402428019 | -14.78512402427952 | -14.78512402428341 | -14.78512402428560 | -14.78512402427858 | -14.78512402428066 | -14.78512402428057 | -14.78512402427827 | -14.78512402428096 | -14.78512402428356 | -14.78512402428280 | -14.78512402428051 | -14.78512402428215 | -14.78512402428057 | -14.78512402427962 | -14.78512402428098 | -14.78512402428189 | -14.78512402427732 | -14.78512402427545 | QMMM/QS/regtest-4/acn-qmmm-re.inp |
| QMMM/QS/regtest-4/crys_per_qmmm.inp | 1 | 7.0e-12 | -0.08375440731388 | -0.083754407313879994 | 3.46255e-12 | 0 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | -0.08375440731392 | -0.08375440731392 | -0.08375440731388 | -0.08375440731408 | -0.08375440731408 | -0.08375440731388 | -0.08375440731417 | -0.08375440731417 | -0.08375440731388 | -0.08375440731417 | -0.08375440731408 | -0.08375440731408 | -0.08375440731417 | -0.08375440731388 | -0.08375440731388 | -0.08375440731388 | QMMM/QS/regtest-4/crys_per_qmmm.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | 1 | 4.0e-11 | -0.033069372414310003 | -0.033069372414489998 | 3.02394e-11 | 0 | -0.03306937241478 | -0.03306937241349 | -0.03306937241478 | -0.03306937241472 | -0.03306937241442 | -0.03306937241431 | -0.03306937241438 | -0.03306937241443 | -0.03306937241426 | -0.03306937241449 | -0.03306937241453 | -0.03306937241457 | -0.03306937241457 | -0.03306937241367 | -0.03306937241472 | -0.03306937241472 | -0.03306937241398 | -0.03306937241473 | -0.03306937241457 | -0.03306937241442 | -0.03306937241482 | -0.03306937241445 | -0.03306937241459 | -0.03306937241429 | QMMM/QS/regtest-4/crys_per_qmmm_anal.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_none.inp | 1 | 7.0e-12 | -0.083754407314119997 | -0.083754407314119997 | 3.70132e-12 | 0 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | -0.08375440731416 | -0.08375440731416 | -0.08375440731412 | -0.08375440731431 | -0.08375440731431 | -0.08375440731412 | -0.08375440731443 | -0.08375440731443 | -0.08375440731412 | -0.08375440731443 | -0.08375440731431 | -0.08375440731431 | -0.08375440731443 | -0.08375440731412 | -0.08375440731412 | -0.08375440731412 | QMMM/QS/regtest-4/crys_per_qmmm_none.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | 1 | 3.0e-11 | -0.033069366767330001 | -0.033069366767390002 | 1.60269e-11 | 0 | -0.03306936676769 | -0.03306936676700 | -0.03306936676769 | -0.03306936676751 | -0.03306936676726 | -0.03306936676724 | -0.03306936676727 | -0.03306936676734 | -0.03306936676737 | -0.03306936676732 | -0.03306936676743 | -0.03306936676739 | -0.03306936676739 | -0.03306936676686 | -0.03306936676772 | -0.03306936676772 | -0.03306936676686 | -0.03306936676778 | -0.03306936676739 | -0.03306936676746 | -0.03306936676787 | -0.03306936676769 | -0.03306936676755 | -0.03306936676735 | QMMM/QS/regtest-4/crys_per_qmmm_spln.inp |
| QMMM/QS/regtest-4/wat_nacl.inp | 11 | 8.0e-14 | -16.691503876219247 | -16.69150387621924 | 6.02353e-14 | 0 | -16.691503876219247 | -16.691503876219240 | -16.691503876219240 | -16.691503876219244 | -16.691503876219251 | -16.691503876219254 | -16.691503876219254 | -16.691503876219254 | -16.691503876219329 | -16.691503876219336 | -16.691503876219247 | -16.691503876218636 | -16.691503876218633 | -16.691503876219240 | -16.691503876218256 | -16.691503876218242 | -16.691503876219240 | -16.691503876218256 | -16.691503876218636 | -16.691503876218626 | -16.691503876218235 | -16.691503876219230 | -16.691503876219251 | -16.691503876219247 | QMMM/QS/regtest-4/wat_nacl.inp |