| Total number of test-cases | 3298 | 100.0% |
| Tests which require flags | 537 | 16.3% |
| Numeric tests, ie. type ≠ 0 | 2875 | 87.2% |
| Numeric tests with fixed reference | 2869 | 87.0% |
| Numeric tests with tolerance ≤ 10-14 | 999 | 30.3% |
| Numeric tests with tolerance ≤ 10-13 | 1461 | 44.3% |
| Numeric tests with tolerance ≤ 10-12 | 1988 | 60.3% |
| Numeric tests with tolerance ≤ 10-11 | 2142 | 64.9% |
| Numeric tests with tolerance ≤ 10-10 | 2277 | 69.0% |
Click on table header to sort by column.
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-x86-64-gfortran.pdbg #failed: 0 #skipped: 10 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 77 |
Linux-x86-64-gfortran.psmp #failed: 0 #skipped: 10 |
Linux-x86-64-intel.popt (v19.0.4.243) #failed: 5 #skipped: 10 |
Linux-x86-64-intel.psmp (v18.0.5.274) #failed: 5 #skipped: 10 |
CRAY_XC50-gfortran_gpu.psmp #failed: 0 #skipped: 58 |
CRAY_XC50-gfortran_mc.psmp #failed: 0 #skipped: 53 |
Current Toolchain (pdbg) #failed: 0 #skipped: 5 |
Current Toolchain (popt) #failed: 0 #skipped: 5 |
Current Toolchain (psmp) #failed: 0 #skipped: 0 |
Current Toolchain (sdbg) #failed: 2 #skipped: 75 |
Current Toolchain (sopt) #failed: 2 #skipped: 75 |
Current Toolchain (ssmp) #failed: 2 #skipped: 75 |
Ubuntu, GCC 8 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 7 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 6 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 5 (ssmp) #failed: 2 #skipped: 77 |
CUDA Pascal (psmp) #failed: 0 #skipped: 12 |
OpenMPI Toolchain (psmp) #failed: 0 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 486 |
Farming (popt) #failed: 0 #skipped: 22 |
Coverage (pdbg) #failed: 0 #skipped: 5 |
CRAY-XC40-cce.popt #failed: 4 #skipped: 629 |
FFT-fpga-emulation, GCC 8 #failed: 2 #skipped: 77 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-x86-64-gfortran.pdbg #failed: 0 #skipped: 10 |
Linux-x86-64-gfortran.ssmp #failed: 2 #skipped: 77 |
Linux-x86-64-gfortran.psmp #failed: 0 #skipped: 10 |
Linux-x86-64-intel.popt (v19.0.4.243) #failed: 5 #skipped: 10 |
Linux-x86-64-intel.psmp (v18.0.5.274) #failed: 5 #skipped: 10 |
CRAY_XC50-gfortran_gpu.psmp #failed: 0 #skipped: 58 |
CRAY_XC50-gfortran_mc.psmp #failed: 0 #skipped: 53 |
Current Toolchain (pdbg) #failed: 0 #skipped: 5 |
Current Toolchain (popt) #failed: 0 #skipped: 5 |
Current Toolchain (psmp) #failed: 0 #skipped: 0 |
Current Toolchain (sdbg) #failed: 2 #skipped: 75 |
Current Toolchain (sopt) #failed: 2 #skipped: 75 |
Current Toolchain (ssmp) #failed: 2 #skipped: 75 |
Ubuntu, GCC 8 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 7 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 6 (ssmp) #failed: 2 #skipped: 77 |
Ubuntu, GCC 5 (ssmp) #failed: 2 #skipped: 77 |
CUDA Pascal (psmp) #failed: 0 #skipped: 12 |
OpenMPI Toolchain (psmp) #failed: 0 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 486 |
Farming (popt) #failed: 0 #skipped: 22 |
Coverage (pdbg) #failed: 0 #skipped: 5 |
CRAY-XC40-cce.popt #failed: 4 #skipped: 629 |
FFT-fpga-emulation, GCC 8 #failed: 2 #skipped: 77 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | 1.6e-15 | 1.0e+02 | -24338.791030114236 | -24338.791030113964 | 0 | -24338.791030113931 | -24338.791030113931 | -24338.791030113931 | -24338.791030113931 | -24338.791030113945 | -24338.791030113975 | -24338.791030113953 | -24338.791030113964 | -24338.791030113982 | -24338.791030113942 | -24338.791030113964 | -24338.791030113982 | -24338.791030113942 | -24338.791030113960 | -24338.791030113993 | -24338.791030114004 | -24338.791030113996 | -24338.791030113960 | -24338.791030113942 | -24338.791030113964 | -24338.791030113982 | -24338.791030113953 | -24338.791030113989 | -24338.791030114004 | ATOM/regtest-1/Ac.inp |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | 1.1e-14 | 9.3e+01 | -5315.691187428922 | -5315.6911874288498 | 0 | -5315.691187428891 | -5315.691187428891 | -5315.691187428891 | -5315.691187428839 | -5315.691187428833 | -5315.691187428830 | -5315.691187428835 | -5315.691187428883 | -5315.691187428850 | -5315.691187428853 | -5315.691187428883 | -5315.691187428850 | -5315.691187428853 | -5315.691187428844 | -5315.691187428840 | -5315.691187428837 | -5315.691187428845 | -5315.691187428839 | -5315.691187428853 | -5315.691187428883 | -5315.691187428850 | -5315.691187428907 | -5315.691187428844 | -5315.691187428816 | ATOM/regtest-1/Ag.inp |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | 2.5e-14 | 4.0e+01 | -242.815232497784 | -242.81523249778201 | 0 | -242.815232497785 | -242.815232497785 | -242.815232497785 | -242.815232497780 | -242.815232497780 | -242.815232497780 | -242.815232497779 | -242.815232497785 | -242.815232497782 | -242.815232497782 | -242.815232497785 | -242.815232497782 | -242.815232497782 | -242.815232497782 | -242.815232497779 | -242.815232497779 | -242.815232497779 | -242.815232497779 | -242.815232497782 | -242.815232497785 | -242.815232497782 | -242.815232497788 | -242.815232497786 | -242.815232497784 | ATOM/regtest-1/Al.inp |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | 1.4e-14 | 6.9e+01 | -30427.792798442733 | -30427.792798441671 | 0 | -30427.792798442057 | -30427.792798442057 | -30427.792798442057 | -30427.792798441671 | -30427.792798441667 | -30427.792798441646 | -30427.792798441740 | -30427.792798441878 | -30427.792798441249 | -30427.792798441231 | -30427.792798441878 | -30427.792798441249 | -30427.792798441231 | -30427.792798441285 | -30427.792798441671 | -30427.792798441711 | -30427.792798441707 | -30427.792798441747 | -30427.792798441231 | -30427.792798441878 | -30427.792798441249 | -30427.792798441991 | -30427.792798441489 | -30427.792798441540 | ATOM/regtest-1/Am.inp |
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | 3.9e-15 | 1.0e+02 | -526.694446799817 | -526.694446799817 | 0 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799819 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799818 | -526.694446799816 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799819 | -526.694446799818 | -526.694446799818 | ATOM/regtest-1/Ar.inp |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | 1.1e-14 | 8.7e+01 | -2260.822276847683 | -2260.8222768476621 | 0 | -2260.822276847679 | -2260.822276847679 | -2260.822276847679 | -2260.822276847649 | -2260.822276847646 | -2260.822276847638 | -2260.822276847642 | -2260.822276847676 | -2260.822276847662 | -2260.822276847668 | -2260.822276847676 | -2260.822276847662 | -2260.822276847668 | -2260.822276847667 | -2260.822276847640 | -2260.822276847644 | -2260.822276847645 | -2260.822276847649 | -2260.822276847668 | -2260.822276847676 | -2260.822276847662 | -2260.822276847688 | -2260.822276847656 | -2260.822276847662 | ATOM/regtest-1/As.inp |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -21838.167125322823 | -21838.167125322656 | 0 | -21838.167125322638 | -21838.167125322638 | -21838.167125322638 | -21838.167125322649 | -21838.167125322663 | -21838.167125322641 | -21838.167125322638 | -21838.167125322656 | -21838.167125322663 | -21838.167125322681 | -21838.167125322656 | -21838.167125322663 | -21838.167125322681 | -21838.167125322670 | -21838.167125322634 | -21838.167125322620 | -21838.167125322645 | -21838.167125322630 | -21838.167125322681 | -21838.167125322656 | -21838.167125322663 | -21838.167125322681 | -21838.167125322689 | -21838.167125322667 | ATOM/regtest-1/At.inp |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | 5.4e-15 | 1.0e+02 | -19017.203789898376 | -19017.203789898034 | 0 | -19017.203789898016 | -19017.203789898016 | -19017.203789898016 | -19017.203789898078 | -19017.203789898042 | -19017.203789898042 | -19017.203789898089 | -19017.203789898089 | -19017.203789898005 | -19017.203789897998 | -19017.203789898089 | -19017.203789898005 | -19017.203789897998 | -19017.203789898034 | -19017.203789898133 | -19017.203789898114 | -19017.203789898136 | -19017.203789898093 | -19017.203789897998 | -19017.203789898089 | -19017.203789898005 | -19017.203789897969 | -19017.203789897987 | -19017.203789898020 | ATOM/regtest-1/Au.inp |
| ATOM/regtest-1/B.inp | 35 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -24.642996122824 | -24.642996122822002 | 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 | 9.1e-15 | 1.0e+02 | -8135.267022793152 | -8135.2670227930648 | 0 | -8135.267022793065 | -8135.267022793065 | -8135.267022793065 | -8135.267022793044 | -8135.267022793043 | -8135.267022793012 | -8135.267022792991 | -8135.267022793085 | -8135.267022793077 | -8135.267022793078 | -8135.267022793085 | -8135.267022793077 | -8135.267022793078 | -8135.267022793073 | -8135.267022792999 | -8135.267022793012 | -8135.267022793002 | -8135.267022793010 | -8135.267022793078 | -8135.267022793085 | -8135.267022793077 | -8135.267022793055 | -8135.267022792998 | -8135.267022793054 | ATOM/regtest-1/Ba.inp |
| ATOM/regtest-1/Be.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.028666750855 | -12.028666750855001 | 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 | 1.3e-14 | 7.8e+01 | -21538.492056252682 | -21538.492056252417 | 0 | -21538.492056252624 | -21538.492056252624 | -21538.492056252624 | -21538.492056252340 | -21538.492056252398 | -21538.492056252417 | -21538.492056252438 | -21538.492056252493 | -21538.492056252155 | -21538.492056252151 | -21538.492056252493 | -21538.492056252155 | -21538.492056252151 | -21538.492056252140 | -21538.492056252453 | -21538.492056252468 | -21538.492056252424 | -21538.492056252449 | -21538.492056252151 | -21538.492056252493 | -21538.492056252155 | -21538.492056252573 | -21538.492056252406 | -21538.492056252340 | ATOM/regtest-1/Bi.inp |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -29092.102935137129 | -29092.102935137107 | 0 | -29092.102935137151 | -29092.102935137151 | -29092.102935137151 | -29092.102935137114 | -29092.102935137103 | -29092.102935137078 | -29092.102935137093 | -29092.102935137107 | -29092.102935137129 | -29092.102935137074 | -29092.102935137107 | -29092.102935137129 | -29092.102935137074 | -29092.102935137165 | -29092.102935137103 | -29092.102935137107 | -29092.102935137122 | -29092.102935137114 | -29092.102935137074 | -29092.102935137107 | -29092.102935137129 | -29092.102935137122 | -29092.102935137100 | -29092.102935137074 | ATOM/regtest-1/Bk.inp |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | 1.2e-15 | 1.0e+02 | -2573.230344502089 | -2573.2303445020862 | 0 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502086 | -2573.230344502088 | -2573.230344502084 | -2573.230344502089 | -2573.230344502089 | -2573.230344502088 | -2573.230344502089 | -2573.230344502089 | -2573.230344502088 | -2573.230344502086 | -2573.230344502087 | -2573.230344502085 | -2573.230344502088 | -2573.230344502085 | -2573.230344502088 | -2573.230344502089 | -2573.230344502089 | -2573.230344502084 | -2573.230344502083 | -2573.230344502085 | ATOM/regtest-1/Br.inp |
| ATOM/regtest-1/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.800453482378 | -37.800453482378998 | 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 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | -37.800453482379 | ATOM/regtest-1/C.inp |
| ATOM/regtest-1/Ca.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -36.624348718726 | -36.624348718725997 | 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 | 5.7e-16 | 1.0e+02 | -4755.162250522530 | -4755.1622505225296 | 0 | -4755.162250522531 | -4755.162250522531 | -4755.162250522531 | -4755.162250522531 | -4755.162250522530 | -4755.162250522532 | -4755.162250522530 | -4755.162250522530 | -4755.162250522528 | -4755.162250522530 | -4755.162250522530 | -4755.162250522528 | -4755.162250522530 | -4755.162250522528 | -4755.162250522530 | -4755.162250522532 | -4755.162250522528 | -4755.162250522528 | -4755.162250522530 | -4755.162250522530 | -4755.162250522528 | -4755.162250522527 | -4755.162250522531 | -4755.162250522529 | ATOM/regtest-1/Cd.inp |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -7580.953295739660 | -7580.9532957395704 | 0 | -7580.953295739566 | -7580.953295739566 | -7580.953295739566 | -7580.953295739570 | -7580.953295739566 | -7580.953295739576 | -7580.953295739579 | -7580.953295739570 | -7580.953295739570 | -7580.953295739556 | -7580.953295739570 | -7580.953295739570 | -7580.953295739556 | -7580.953295739573 | -7580.953295739567 | -7580.953295739574 | -7580.953295739570 | -7580.953295739575 | -7580.953295739556 | -7580.953295739570 | -7580.953295739570 | -7580.953295739550 | -7580.953295739578 | -7580.953295739577 | ATOM/regtest-1/Ce.inp |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | 9.1e-15 | 1.0e+02 | -32945.088998311236 | -32945.08899831037 | 0 | -32945.088998310443 | -32945.088998310443 | -32945.088998310443 | -32945.088998310479 | -32945.088998310486 | -32945.088998310370 | -32945.088998310275 | -32945.088998310428 | -32945.088998310333 | -32945.088998310326 | -32945.088998310428 | -32945.088998310333 | -32945.088998310326 | -32945.088998310392 | -32945.088998310333 | -32945.088998310348 | -32945.088998310312 | -32945.088998310384 | -32945.088998310326 | -32945.088998310428 | -32945.088998310333 | -32945.088998310326 | -32945.088998310486 | -32945.088998310668 | ATOM/regtest-1/Cf.inp |
| ATOM/regtest-1/Cl.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.014421996940 | -12.014421996939999 | 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 | 1.0e-14 | 9.8e+01 | -32145.587504856194 | -32145.587504854851 | 0 | -32145.587504854931 | -32145.587504854931 | -32145.587504854931 | -32145.587504854873 | -32145.587504854910 | -32145.587504854931 | -32145.587504854870 | -32145.587504854851 | -32145.587504854782 | -32145.587504854739 | -32145.587504854851 | -32145.587504854782 | -32145.587504854739 | -32145.587504854797 | -32145.587504854913 | -32145.587504854975 | -32145.587504854866 | -32145.587504854830 | -32145.587504854739 | -32145.587504854851 | -32145.587504854782 | -32145.587504854819 | -32145.587504854713 | -32145.587504855179 | ATOM/regtest-1/Cm.inp |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | 1.5e-15 | 1.0e+02 | -1380.064008932941 | -1380.064008932947 | 0 | -1380.064008932948 | -1380.064008932948 | -1380.064008932948 | -1380.064008932945 | -1380.064008932948 | -1380.064008932946 | -1380.064008932945 | -1380.064008932947 | -1380.064008932947 | -1380.064008932945 | -1380.064008932947 | -1380.064008932947 | -1380.064008932945 | -1380.064008932945 | -1380.064008932946 | -1380.064008932945 | -1380.064008932948 | -1380.064008932945 | -1380.064008932945 | -1380.064008932947 | -1380.064008932947 | -1380.064008932948 | -1380.064008932949 | -1380.064008932947 | ATOM/regtest-1/Co.inp |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | 1.9e-14 | 5.2e+01 | -1048.280115347609 | -1048.280115347603 | 0 | -1048.280115347605 | -1048.280115347605 | -1048.280115347605 | -1048.280115347586 | -1048.280115347586 | -1048.280115347583 | -1048.280115347586 | -1048.280115347608 | -1048.280115347604 | -1048.280115347603 | -1048.280115347608 | -1048.280115347604 | -1048.280115347603 | -1048.280115347603 | -1048.280115347586 | -1048.280115347587 | -1048.280115347584 | -1048.280115347585 | -1048.280115347603 | -1048.280115347608 | -1048.280115347604 | -1048.280115347610 | -1048.280115347599 | -1048.280115347601 | ATOM/regtest-1/Cr.inp |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | 1.1e-14 | 8.7e+01 | -7783.852858867027 | -7783.852858866946 | 0 | -7783.852858866981 | -7783.852858866981 | -7783.852858866981 | -7783.852858866922 | -7783.852858866946 | -7783.852858866920 | -7783.852858866956 | -7783.852858866951 | -7783.852858866908 | -7783.852858866894 | -7783.852858866951 | -7783.852858866908 | -7783.852858866894 | -7783.852858866897 | -7783.852858866950 | -7783.852858866952 | -7783.852858866935 | -7783.852858866961 | -7783.852858866894 | -7783.852858866951 | -7783.852858866908 | -7783.852858866975 | -7783.852858867035 | -7783.852858866860 | ATOM/regtest-1/Cs.inp |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -1660.947580362269 | -1660.947580362262 | 0 | -1660.947580362266 | -1660.947580362266 | -1660.947580362266 | -1660.947580362263 | -1660.947580362261 | -1660.947580362264 | -1660.947580362263 | -1660.947580362262 | -1660.947580362259 | -1660.947580362264 | -1660.947580362262 | -1660.947580362259 | -1660.947580362264 | -1660.947580362260 | -1660.947580362264 | -1660.947580362257 | -1660.947580362261 | -1660.947580362259 | -1660.947580362264 | -1660.947580362262 | -1660.947580362259 | -1660.947580362260 | -1660.947580362263 | -1660.947580362261 | ATOM/regtest-1/Cu.inp |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -12424.359254432462 | -12424.359254432275 | 0 | -12424.359254432273 | -12424.359254432273 | -12424.359254432273 | -12424.359254432256 | -12424.359254432282 | -12424.359254432266 | -12424.359254432296 | -12424.359254432276 | -12424.359254432295 | -12424.359254432266 | -12424.359254432276 | -12424.359254432295 | -12424.359254432266 | -12424.359254432295 | -12424.359254432275 | -12424.359254432275 | -12424.359254432262 | -12424.359254432271 | -12424.359254432266 | -12424.359254432276 | -12424.359254432295 | -12424.359254432269 | -12424.359254432271 | -12424.359254432289 | ATOM/regtest-1/Dy.inp |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | 3.7e-15 | 1.0e+02 | -13365.376348109839 | -13365.376348109587 | 0 | -13365.376348109587 | -13365.376348109587 | -13365.376348109587 | -13365.376348109587 | -13365.376348109570 | -13365.376348109574 | -13365.376348109570 | -13365.376348109538 | -13365.376348109598 | -13365.376348109601 | -13365.376348109538 | -13365.376348109598 | -13365.376348109601 | -13365.376348109592 | -13365.376348109592 | -13365.376348109601 | -13365.376348109570 | -13365.376348109556 | -13365.376348109601 | -13365.376348109538 | -13365.376348109598 | -13365.376348109568 | -13365.376348109570 | -13365.376348109587 | ATOM/regtest-1/Er.inp |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -28975.418149043584 | -28975.418149043016 | 0 | -28975.418149042995 | -28975.418149042995 | -28975.418149042995 | -28975.418149043031 | -28975.418149043009 | -28975.418149043016 | -28975.418149042987 | -28975.418149043009 | -28975.418149043056 | -28975.418149043020 | -28975.418149043009 | -28975.418149043056 | -28975.418149043020 | -28975.418149043024 | -28975.418149042984 | -28975.418149043016 | -28975.418149043075 | -28975.418149043056 | -28975.418149043020 | -28975.418149043009 | -28975.418149043056 | -28975.418149043009 | -28975.418149043016 | -28975.418149042969 | ATOM/regtest-1/Es.inp |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | 2.5e-15 | 1.0e+02 | -11038.900942216243 | -11038.900942216122 | 0 | -11038.900942216122 | -11038.900942216122 | -11038.900942216122 | -11038.900942216122 | -11038.900942216114 | -11038.900942216136 | -11038.900942216105 | -11038.900942216118 | -11038.900942216142 | -11038.900942216127 | -11038.900942216118 | -11038.900942216142 | -11038.900942216127 | -11038.900942216149 | -11038.900942216116 | -11038.900942216133 | -11038.900942216127 | -11038.900942216129 | -11038.900942216127 | -11038.900942216118 | -11038.900942216142 | -11038.900942216109 | -11038.900942216116 | -11038.900942216125 | ATOM/regtest-1/Eu.inp |
| ATOM/regtest-1/F.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.155930244393 | -24.155930244393002 | 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 | 7.2e-16 | 1.0e+02 | -1269.185907354050 | -1269.185907354047 | 0 | -1269.185907354048 | -1269.185907354048 | -1269.185907354048 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | ATOM/regtest-1/Fe.inp |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | 1.5e-15 | 1.0e+02 | -31274.345815344659 | -31274.345815344735 | 0 | -31274.345815344739 | -31274.345815344739 | -31274.345815344739 | -31274.345815344717 | -31274.345815344721 | -31274.345815344717 | -31274.345815344754 | -31274.345815344703 | -31274.345815344735 | -31274.345815344746 | -31274.345815344703 | -31274.345815344735 | -31274.345815344746 | -31274.345815344732 | -31274.345815344728 | -31274.345815344779 | -31274.345815344765 | -31274.345815344732 | -31274.345815344746 | -31274.345815344703 | -31274.345815344735 | -31274.345815344688 | -31274.345815344695 | -31274.345815344750 | ATOM/regtest-1/Fm.inp |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | 1.3e-14 | 7.6e+01 | -24256.533496930944 | -24256.533496930148 | 0 | -24256.533496930468 | -24256.533496930468 | -24256.533496930468 | -24256.533496930104 | -24256.533496930097 | -24256.533496930148 | -24256.533496930137 | -24256.533496930235 | -24256.533496929882 | -24256.533496929904 | -24256.533496930235 | -24256.533496929882 | -24256.533496929904 | -24256.533496929889 | -24256.533496930166 | -24256.533496930224 | -24256.533496930158 | -24256.533496930195 | -24256.533496929904 | -24256.533496930235 | -24256.533496929882 | -24256.533496930424 | -24256.533496930140 | -24256.533496929998 | ATOM/regtest-1/Fr.inp |
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | 7.2e-15 | 1.0e+02 | -141.305136524845 | -141.30513652484501 | 0 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524845 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524845 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524844 | ATOM/regtest-1/Ga.inp |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | 1.4e-15 | 1.0e+02 | -10382.687670791604 | -10382.687670791551 | 0 | -10382.687670791545 | -10382.687670791545 | -10382.687670791545 | -10382.687670791556 | -10382.687670791553 | -10382.687670791554 | -10382.687670791547 | -10382.687670791549 | -10382.687670791553 | -10382.687670791551 | -10382.687670791549 | -10382.687670791553 | -10382.687670791551 | -10382.687670791549 | -10382.687670791562 | -10382.687670791565 | -10382.687670791554 | -10382.687670791554 | -10382.687670791551 | -10382.687670791549 | -10382.687670791553 | -10382.687670791551 | -10382.687670791556 | -10382.687670791558 | ATOM/regtest-1/Gd.inp |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | 3.9e-15 | 1.0e+02 | -2076.605271023545 | -2076.6052710235481 | 0 | -2076.605271023546 | -2076.605271023546 | -2076.605271023546 | -2076.605271023541 | -2076.605271023544 | -2076.605271023545 | -2076.605271023548 | -2076.605271023542 | -2076.605271023548 | -2076.605271023549 | -2076.605271023542 | -2076.605271023548 | -2076.605271023549 | -2076.605271023548 | -2076.605271023548 | -2076.605271023549 | -2076.605271023548 | -2076.605271023549 | -2076.605271023549 | -2076.605271023542 | -2076.605271023548 | -2076.605271023540 | -2076.605271023543 | -2076.605271023547 | ATOM/regtest-1/Ge.inp |
| ATOM/regtest-1/H.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.457648648451 | -0.45764864845100001 | 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 | 0.0e+00 | 1.0e+02 | -2.855160426154 | -2.8551604261539998 | 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 | 1.0e-15 | 1.0e+02 | -14315.157855084748 | -14315.157855084746 | 0 | -14315.157855084746 | -14315.157855084746 | -14315.157855084746 | -14315.157855084746 | -14315.157855084752 | -14315.157855084744 | -14315.157855084755 | -14315.157855084744 | -14315.157855084746 | -14315.157855084746 | -14315.157855084744 | -14315.157855084746 | -14315.157855084746 | -14315.157855084757 | -14315.157855084752 | -14315.157855084755 | -14315.157855084748 | -14315.157855084757 | -14315.157855084746 | -14315.157855084744 | -14315.157855084746 | -14315.157855084744 | -14315.157855084761 | -14315.157855084757 | ATOM/regtest-1/Hf.inp |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -18489.969415112271 | -18489.969415112209 | 0 | -18489.969415112198 | -18489.969415112198 | -18489.969415112198 | -18489.969415112228 | -18489.969415112195 | -18489.969415112209 | -18489.969415112253 | -18489.969415112209 | -18489.969415112217 | -18489.969415112191 | -18489.969415112209 | -18489.969415112217 | -18489.969415112191 | -18489.969415112231 | -18489.969415112195 | -18489.969415112231 | -18489.969415112202 | -18489.969415112217 | -18489.969415112191 | -18489.969415112209 | -18489.969415112217 | -18489.969415112180 | -18489.969415112224 | -18489.969415112228 | ATOM/regtest-1/Hg.inp |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -12061.463640656326 | -12061.463640656393 | 0 | -12061.463640656384 | -12061.463640656384 | -12061.463640656384 | -12061.463640656393 | -12061.463640656404 | -12061.463640656404 | -12061.463640656370 | -12061.463640656382 | -12061.463640656393 | -12061.463640656393 | -12061.463640656382 | -12061.463640656393 | -12061.463640656393 | -12061.463640656397 | -12061.463640656390 | -12061.463640656388 | -12061.463640656390 | -12061.463640656404 | -12061.463640656393 | -12061.463640656382 | -12061.463640656393 | -12061.463640656380 | -12061.463640656393 | -12061.463640656410 | ATOM/regtest-1/Ho.inp |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -6277.337937891358 | -6277.3379378913614 | 0 | -6277.337937891362 | -6277.337937891362 | -6277.337937891362 | -6277.337937891361 | -6277.337937891357 | -6277.337937891351 | -6277.337937891355 | -6277.337937891361 | -6277.337937891361 | -6277.337937891360 | -6277.337937891361 | -6277.337937891361 | -6277.337937891360 | -6277.337937891362 | -6277.337937891352 | -6277.337937891365 | -6277.337937891362 | -6277.337937891349 | -6277.337937891360 | -6277.337937891361 | -6277.337937891361 | -6277.337937891367 | -6277.337937891360 | -6277.337937891361 | ATOM/regtest-1/I.inp |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -5742.002592064516 | -5742.0025920645221 | 0 | -5742.002592064522 | -5742.002592064522 | -5742.002592064522 | -5742.002592064523 | -5742.002592064533 | -5742.002592064518 | -5742.002592064509 | -5742.002592064511 | -5742.002592064525 | -5742.002592064518 | -5742.002592064511 | -5742.002592064525 | -5742.002592064518 | -5742.002592064516 | -5742.002592064526 | -5742.002592064518 | -5742.002592064528 | -5742.002592064526 | -5742.002592064518 | -5742.002592064511 | -5742.002592064525 | -5742.002592064512 | -5742.002592064521 | -5742.002592064524 | ATOM/regtest-1/In.inp |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | 2.8e-15 | 1.0e+02 | -16809.392853649279 | -16809.392853649315 | 0 | -16809.392853649293 | -16809.392853649293 | -16809.392853649293 | -16809.392853649351 | -16809.392853649279 | -16809.392853649289 | -16809.392853649286 | -16809.392853649337 | -16809.392853649315 | -16809.392853649337 | -16809.392853649337 | -16809.392853649315 | -16809.392853649337 | -16809.392853649329 | -16809.392853649308 | -16809.392853649362 | -16809.392853649304 | -16809.392853649344 | -16809.392853649337 | -16809.392853649337 | -16809.392853649315 | -16809.392853649293 | -16809.392853649329 | -16809.392853649333 | ATOM/regtest-1/Ir.inp |
| ATOM/regtest-1/K.inp | 35 | 1.0e-12 | 1.5e-15 | 1.0e+02 | -599.894767798057 | -599.89476779805705 | 0 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | ATOM/regtest-1/K.inp |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | 7.6e-15 | 1.0e+02 | -1202.238539503363 | -1202.2385395033741 | 0 | -1202.238539503369 | -1202.238539503369 | -1202.238539503369 | -1202.238539503374 | -1202.238539503373 | -1202.238539503373 | -1202.238539503375 | -1202.238539503365 | -1202.238539503376 | -1202.238539503379 | -1202.238539503365 | -1202.238539503376 | -1202.238539503379 | -1202.238539503376 | -1202.238539503375 | -1202.238539503374 | -1202.238539503378 | -1202.238539503373 | -1202.238539503379 | -1202.238539503365 | -1202.238539503376 | -1202.238539503367 | -1202.238539503373 | -1202.238539503377 | ATOM/regtest-1/Kr.inp |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | 1.9e-14 | 5.3e+01 | -8907.178393448085 | -8907.1783934479226 | 0 | -8907.178393447872 | -8907.178393447872 | -8907.178393447872 | -8907.178393448026 | -8907.178393448026 | -8907.178393447819 | -8907.178393447804 | -8907.178393447923 | -8907.178393447964 | -8907.178393447975 | -8907.178393447923 | -8907.178393447964 | -8907.178393447975 | -8907.178393447972 | -8907.178393447803 | -8907.178393447812 | -8907.178393447795 | -8907.178393447892 | -8907.178393447975 | -8907.178393447923 | -8907.178393447964 | -8907.178393447975 | -8907.178393448090 | -8907.178393448074 | ATOM/regtest-1/La.inp |
| ATOM/regtest-1/Li.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.448964316275 | -7.4489643162750001 | 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 | 3.5e-15 | 1.0e+02 | -33560.761446558608 | -33560.76144655871 | 0 | -33560.761446558623 | -33560.761446558623 | -33560.761446558623 | -33560.761446558776 | -33560.761446558827 | -33560.761446558754 | -33560.761446558681 | -33560.761446558688 | -33560.761446558710 | -33560.761446558769 | -33560.761446558688 | -33560.761446558710 | -33560.761446558769 | -33560.761446558783 | -33560.761446558747 | -33560.761446558703 | -33560.761446558739 | -33560.761446558703 | -33560.761446558769 | -33560.761446558688 | -33560.761446558710 | -33560.761446558630 | -33560.761446558688 | -33560.761446558747 | ATOM/regtest-1/Lr.inp |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -13847.754838320039 | -13847.754838319992 | 0 | -13847.754838319968 | -13847.754838319968 | -13847.754838319968 | -13847.754838320019 | -13847.754838319970 | -13847.754838319983 | -13847.754838319992 | -13847.754838320001 | -13847.754838319988 | -13847.754838319988 | -13847.754838320001 | -13847.754838319988 | -13847.754838319988 | -13847.754838320025 | -13847.754838320005 | -13847.754838320005 | -13847.754838320021 | -13847.754838320006 | -13847.754838319988 | -13847.754838320001 | -13847.754838319988 | -13847.754838320001 | -13847.754838319986 | -13847.754838320003 | ATOM/regtest-1/Lu.inp |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -32034.920390459069 | -32034.920390459163 | 0 | -32034.920390459105 | -32034.920390459105 | -32034.920390459105 | -32034.920390459258 | -32034.920390459250 | -32034.920390459149 | -32034.920390459167 | -32034.920390459083 | -32034.920390459207 | -32034.920390459163 | -32034.920390459083 | -32034.920390459207 | -32034.920390459163 | -32034.920390459134 | -32034.920390459192 | -32034.920390459174 | -32034.920390459196 | -32034.920390459134 | -32034.920390459163 | -32034.920390459083 | -32034.920390459207 | -32034.920390459069 | -32034.920390459156 | -32034.920390459174 | ATOM/regtest-1/Md.inp |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | 2.0e-14 | 5.0e+01 | -199.838235999813 | -199.83823599981 | 0 | -199.838235999809 | -199.838235999809 | -199.838235999809 | -199.838235999808 | -199.838235999808 | -199.838235999807 | -199.838235999807 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999807 | -199.838235999807 | -199.838235999807 | -199.838235999807 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999814 | -199.838235999812 | ATOM/regtest-1/Mg.inp |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | 2.8e-15 | 1.0e+02 | -1148.426745992361 | -1148.4267459923601 | 0 | -1148.426745992360 | -1148.426745992360 | -1148.426745992360 | -1148.426745992360 | -1148.426745992361 | -1148.426745992361 | -1148.426745992358 | -1148.426745992361 | -1148.426745992360 | -1148.426745992361 | -1148.426745992361 | -1148.426745992360 | -1148.426745992361 | -1148.426745992357 | -1148.426745992360 | -1148.426745992359 | -1148.426745992359 | -1148.426745992361 | -1148.426745992361 | -1148.426745992361 | -1148.426745992360 | -1148.426745992360 | -1148.426745992359 | -1148.426745992361 | ATOM/regtest-1/Mn.inp |
| ATOM/regtest-1/Mo.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.280764062212 | -7.2807640622119996 | 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 | 0.0e+00 | 1.0e+02 | -54.324392743876 | -54.324392743875997 | 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 | 6.1e-15 | 1.0e+02 | -162.164361900047 | -162.16436190005001 | 0 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900051 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | -162.164361900050 | ATOM/regtest-1/Na.inp |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -3788.706944734586 | -3788.7069447345912 | 0 | -3788.706944734591 | -3788.706944734591 | -3788.706944734591 | -3788.706944734592 | -3788.706944734595 | -3788.706944734600 | -3788.706944734586 | -3788.706944734587 | -3788.706944734589 | -3788.706944734594 | -3788.706944734587 | -3788.706944734589 | -3788.706944734594 | -3788.706944734594 | -3788.706944734598 | -3788.706944734594 | -3788.706944734588 | -3788.706944734591 | -3788.706944734594 | -3788.706944734587 | -3788.706944734589 | -3788.706944734588 | -3788.706944734590 | -3788.706944734588 | ATOM/regtest-1/Nb.inp |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | 2.5e-15 | 1.0e+02 | -9285.360557295497 | -9285.3605572954712 | 0 | -9285.360557295469 | -9285.360557295469 | -9285.360557295469 | -9285.360557295488 | -9285.360557295482 | -9285.360557295477 | -9285.360557295482 | -9285.360557295471 | -9285.360557295469 | -9285.360557295469 | -9285.360557295471 | -9285.360557295469 | -9285.360557295469 | -9285.360557295495 | -9285.360557295488 | -9285.360557295489 | -9285.360557295477 | -9285.360557295484 | -9285.360557295469 | -9285.360557295471 | -9285.360557295469 | -9285.360557295486 | -9285.360557295491 | -9285.360557295477 | ATOM/regtest-1/Nd.inp |
| ATOM/regtest-1/Ne.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -128.741292431383 | -128.74129243138299 | 0 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | -128.741292431383 | ATOM/regtest-1/Ne.inp |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -1507.584369129009 | -1507.5843691290081 | 0 | -1507.584369129008 | -1507.584369129008 | -1507.584369129008 | -1507.584369129011 | -1507.584369129010 | -1507.584369129008 | -1507.584369129008 | -1507.584369129006 | -1507.584369129012 | -1507.584369129009 | -1507.584369129006 | -1507.584369129012 | -1507.584369129009 | -1507.584369129008 | -1507.584369129009 | -1507.584369129008 | -1507.584369129008 | -1507.584369129007 | -1507.584369129009 | -1507.584369129006 | -1507.584369129012 | -1507.584369129007 | -1507.584369129007 | -1507.584369129006 | ATOM/regtest-1/Ni.inp |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -32781.062987846963 | -32781.062987846977 | 0 | -32781.062987846955 | -32781.062987846955 | -32781.062987846955 | -32781.062987847072 | -32781.062987847006 | -32781.062987847021 | -32781.062987846977 | -32781.062987846904 | -32781.062987846992 | -32781.062987846977 | -32781.062987846904 | -32781.062987846992 | -32781.062987846977 | -32781.062987846948 | -32781.062987846999 | -32781.062987846992 | -32781.062987846955 | -32781.062987846992 | -32781.062987846977 | -32781.062987846904 | -32781.062987846992 | -32781.062987846890 | -32781.062987846977 | -32781.062987846992 | ATOM/regtest-1/No.inp |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | 4.1e-15 | 1.0e+02 | -26324.227023421838 | -26324.22702342187 | 0 | -26324.227023421830 | -26324.227023421830 | -26324.227023421830 | -26324.227023421914 | -26324.227023421980 | -26324.227023421885 | -26324.227023421896 | -26324.227023421863 | -26324.227023421870 | -26324.227023421903 | -26324.227023421863 | -26324.227023421870 | -26324.227023421903 | -26324.227023421874 | -26324.227023421870 | -26324.227023421870 | -26324.227023421867 | -26324.227023421885 | -26324.227023421903 | -26324.227023421863 | -26324.227023421870 | -26324.227023421819 | -26324.227023421841 | -26324.227023421896 | ATOM/regtest-1/Np.inp |
| ATOM/regtest-1/O.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -74.916452218172 | -74.916452218171997 | 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 | 1.8e-15 | 1.0e+02 | -16293.593739778924 | -16293.593739778882 | 0 | -16293.593739778895 | -16293.593739778895 | -16293.593739778895 | -16293.593739778857 | -16293.593739778897 | -16293.593739778862 | -16293.593739778869 | -16293.593739778888 | -16293.593739778869 | -16293.593739778882 | -16293.593739778888 | -16293.593739778869 | -16293.593739778882 | -16293.593739778900 | -16293.593739778886 | -16293.593739778853 | -16293.593739778878 | -16293.593739778864 | -16293.593739778882 | -16293.593739778888 | -16293.593739778869 | -16293.593739778900 | -16293.593739778877 | -16293.593739778895 | ATOM/regtest-1/Os.inp |
| ATOM/regtest-1/P.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -341.025422074612 | -341.025422074613 | 0 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074614 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074613 | ATOM/regtest-1/P.inp |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | 3.6e-15 | 1.0e+02 | -25009.637645804374 | -25009.637645804312 | 0 | -25009.637645804240 | -25009.637645804240 | -25009.637645804240 | -25009.637645804338 | -25009.637645804360 | -25009.637645804334 | -25009.637645804312 | -25009.637645804229 | -25009.637645804345 | -25009.637645804327 | -25009.637645804229 | -25009.637645804345 | -25009.637645804327 | -25009.637645804294 | -25009.637645804309 | -25009.637645804334 | -25009.637645804305 | -25009.637645804334 | -25009.637645804327 | -25009.637645804229 | -25009.637645804345 | -25009.637645804221 | -25009.637645804258 | -25009.637645804323 | ATOM/regtest-1/Pa.inp |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -19523.620036653581 | -19523.620036653574 | 0 | -19523.620036653545 | -19523.620036653545 | -19523.620036653545 | -19523.620036653600 | -19523.620036653570 | -19523.620036653567 | -19523.620036653574 | -19523.620036653592 | -19523.620036653585 | -19523.620036653545 | -19523.620036653592 | -19523.620036653585 | -19523.620036653545 | -19523.620036653607 | -19523.620036653560 | -19523.620036653574 | -19523.620036653592 | -19523.620036653618 | -19523.620036653545 | -19523.620036653592 | -19523.620036653585 | -19523.620036653530 | -19523.620036653596 | -19523.620036653600 | ATOM/regtest-1/Pb.inp |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -4937.941493761939 | -4937.9414937619204 | 0 | -4937.941493761920 | -4937.941493761920 | -4937.941493761920 | -4937.941493761920 | -4937.941493761917 | -4937.941493761929 | -4937.941493761927 | -4937.941493761922 | -4937.941493761920 | -4937.941493761923 | -4937.941493761922 | -4937.941493761920 | -4937.941493761923 | -4937.941493761926 | -4937.941493761921 | -4937.941493761912 | -4937.941493761919 | -4937.941493761921 | -4937.941493761923 | -4937.941493761922 | -4937.941493761920 | -4937.941493761915 | -4937.941493761922 | -4937.941493761919 | ATOM/regtest-1/Pd.inp |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | 1.9e-15 | 1.0e+02 | -9651.249736044852 | -9651.2497360449015 | 0 | -9651.249736044896 | -9651.249736044896 | -9651.249736044896 | -9651.249736044900 | -9651.249736044902 | -9651.249736044894 | -9651.249736044887 | -9651.249736044920 | -9651.249736044902 | -9651.249736044905 | -9651.249736044920 | -9651.249736044902 | -9651.249736044905 | -9651.249736044914 | -9651.249736044909 | -9651.249736044903 | -9651.249736044896 | -9651.249736044914 | -9651.249736044905 | -9651.249736044920 | -9651.249736044902 | -9651.249736044896 | -9651.249736044900 | -9651.249736044889 | ATOM/regtest-1/Pm.inp |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -20670.502303047491 | -20670.502303047509 | 0 | -20670.502303047517 | -20670.502303047517 | -20670.502303047517 | -20670.502303047502 | -20670.502303047513 | -20670.502303047539 | -20670.502303047477 | -20670.502303047480 | -20670.502303047546 | -20670.502303047491 | -20670.502303047480 | -20670.502303047546 | -20670.502303047491 | -20670.502303047509 | -20670.502303047513 | -20670.502303047491 | -20670.502303047491 | -20670.502303047539 | -20670.502303047491 | -20670.502303047480 | -20670.502303047546 | -20670.502303047528 | -20670.502303047491 | -20670.502303047509 | ATOM/regtest-1/Po.inp |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | 1.2e-15 | 1.0e+02 | -8895.969300207891 | -8895.9693002079239 | 0 | -8895.969300207917 | -8895.969300207917 | -8895.969300207917 | -8895.969300207924 | -8895.969300207928 | -8895.969300207922 | -8895.969300207922 | -8895.969300207924 | -8895.969300207935 | -8895.969300207924 | -8895.969300207924 | -8895.969300207935 | -8895.969300207924 | -8895.969300207926 | -8895.969300207924 | -8895.969300207920 | -8895.969300207929 | -8895.969300207920 | -8895.969300207924 | -8895.969300207924 | -8895.969300207935 | -8895.969300207929 | -8895.969300207915 | -8895.969300207926 | ATOM/regtest-1/Pr.inp |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | 1.1e-15 | 1.0e+02 | -16995.855824396451 | -16995.855824396451 | 0 | -16995.855824396451 | -16995.855824396451 | -16995.855824396451 | -16995.855824396440 | -16995.855824396433 | -16995.855824396443 | -16995.855824396454 | -16995.855824396447 | -16995.855824396458 | -16995.855824396447 | -16995.855824396447 | -16995.855824396458 | -16995.855824396447 | -16995.855824396458 | -16995.855824396451 | -16995.855824396462 | -16995.855824396458 | -16995.855824396454 | -16995.855824396447 | -16995.855824396447 | -16995.855824396458 | -16995.855824396458 | -16995.855824396443 | -16995.855824396458 | ATOM/regtest-1/Pt.inp |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -27028.459891878771 | -27028.459891878854 | 0 | -27028.459891878854 | -27028.459891878854 | -27028.459891878854 | -27028.459891878851 | -27028.459891878883 | -27028.459891878800 | -27028.459891878909 | -27028.459891878822 | -27028.459891878872 | -27028.459891878836 | -27028.459891878822 | -27028.459891878872 | -27028.459891878836 | -27028.459891878905 | -27028.459891878891 | -27028.459891878876 | -27028.459891878814 | -27028.459891878912 | -27028.459891878836 | -27028.459891878822 | -27028.459891878872 | -27028.459891878891 | -27028.459891878829 | -27028.459891878858 | ATOM/regtest-1/Pu.inp |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -14723.104398983784 | -14723.104398983774 | 0 | -14723.104398983734 | -14723.104398983734 | -14723.104398983734 | -14723.104398983742 | -14723.104398983751 | -14723.104398983769 | -14723.104398983776 | -14723.104398983747 | -14723.104398983776 | -14723.104398983778 | -14723.104398983747 | -14723.104398983776 | -14723.104398983778 | -14723.104398983785 | -14723.104398983776 | -14723.104398983776 | -14723.104398983776 | -14723.104398983774 | -14723.104398983778 | -14723.104398983747 | -14723.104398983776 | -14723.104398983738 | -14723.104398983765 | -14723.104398983782 | ATOM/regtest-1/Ra.inp |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -2936.319637163677 | -2936.31963716368 | 0 | -2936.319637163682 | -2936.319637163682 | -2936.319637163682 | -2936.319637163681 | -2936.319637163678 | -2936.319637163685 | -2936.319637163682 | -2936.319637163682 | -2936.319637163680 | -2936.319637163678 | -2936.319637163682 | -2936.319637163680 | -2936.319637163678 | -2936.319637163680 | -2936.319637163680 | -2936.319637163678 | -2936.319637163679 | -2936.319637163680 | -2936.319637163678 | -2936.319637163682 | -2936.319637163680 | -2936.319637163685 | -2936.319637163678 | -2936.319637163679 | ATOM/regtest-1/Rb.inp |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -15779.783125021524 | -15779.783125021473 | 0 | -15779.783125021460 | -15779.783125021460 | -15779.783125021460 | -15779.783125021475 | -15779.783125021468 | -15779.783125021473 | -15779.783125021515 | -15779.783125021484 | -15779.783125021484 | -15779.783125021460 | -15779.783125021484 | -15779.783125021484 | -15779.783125021460 | -15779.783125021488 | -15779.783125021479 | -15779.783125021488 | -15779.783125021433 | -15779.783125021448 | -15779.783125021460 | -15779.783125021484 | -15779.783125021484 | -15779.783125021475 | -15779.783125021446 | -15779.783125021444 | ATOM/regtest-1/Re.inp |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | 5.6e-15 | 1.0e+02 | -4682.991529519688 | -4682.9915295196824 | 0 | -4682.991529519676 | -4682.991529519676 | -4682.991529519676 | -4682.991529519683 | -4682.991529519682 | -4682.991529519685 | -4682.991529519684 | -4682.991529519675 | -4682.991529519683 | -4682.991529519675 | -4682.991529519675 | -4682.991529519683 | -4682.991529519675 | -4682.991529519680 | -4682.991529519684 | -4682.991529519685 | -4682.991529519683 | -4682.991529519682 | -4682.991529519675 | -4682.991529519675 | -4682.991529519683 | -4682.991529519680 | -4682.991529519709 | -4682.991529519692 | ATOM/regtest-1/Rh.inp |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | 2.8e-15 | 1.0e+02 | -21819.776384259414 | -21819.776384259414 | 0 | -21819.776384259403 | -21819.776384259403 | -21819.776384259403 | -21819.776384259469 | -21819.776384259410 | -21819.776384259429 | -21819.776384259443 | -21819.776384259414 | -21819.776384259421 | -21819.776384259429 | -21819.776384259414 | -21819.776384259421 | -21819.776384259429 | -21819.776384259410 | -21819.776384259454 | -21819.776384259385 | -21819.776384259421 | -21819.776384259352 | -21819.776384259429 | -21819.776384259414 | -21819.776384259421 | -21819.776384259396 | -21819.776384259407 | -21819.776384259425 | ATOM/regtest-1/Rn.inp |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -4438.882360361475 | -4438.8823603614892 | 0 | -4438.882360361486 | -4438.882360361486 | -4438.882360361486 | -4438.882360361496 | -4438.882360361493 | -4438.882360361496 | -4438.882360361488 | -4438.882360361489 | -4438.882360361492 | -4438.882360361487 | -4438.882360361489 | -4438.882360361492 | -4438.882360361487 | -4438.882360361492 | -4438.882360361491 | -4438.882360361481 | -4438.882360361489 | -4438.882360361499 | -4438.882360361487 | -4438.882360361489 | -4438.882360361492 | -4438.882360361491 | -4438.882360361498 | -4438.882360361492 | ATOM/regtest-1/Ru.inp |
| ATOM/regtest-1/S.inp | 35 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -398.093297681921 | -398.093297681921 | 0 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681922 | ATOM/regtest-1/S.inp |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -6310.230407621436 | -6310.2304076214323 | 0 | -6310.230407621432 | -6310.230407621432 | -6310.230407621432 | -6310.230407621433 | -6310.230407621433 | -6310.230407621431 | -6310.230407621438 | -6310.230407621439 | -6310.230407621426 | -6310.230407621432 | -6310.230407621439 | -6310.230407621426 | -6310.230407621432 | -6310.230407621436 | -6310.230407621437 | -6310.230407621429 | -6310.230407621437 | -6310.230407621429 | -6310.230407621432 | -6310.230407621439 | -6310.230407621426 | -6310.230407621421 | -6310.230407621430 | -6310.230407621430 | ATOM/regtest-1/Sb.inp |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -758.665287388325 | -758.66528738832903 | 0 | -758.665287388329 | -758.665287388329 | -758.665287388329 | -758.665287388329 | -758.665287388329 | -758.665287388328 | -758.665287388329 | -758.665287388330 | -758.665287388329 | -758.665287388327 | -758.665287388330 | -758.665287388329 | -758.665287388327 | -758.665287388328 | -758.665287388328 | -758.665287388328 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388330 | -758.665287388329 | -758.665287388328 | -758.665287388328 | -758.665287388328 | ATOM/regtest-1/Sc.inp |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -2401.120959563841 | -2401.120959563852 | 0 | -2401.120959563854 | -2401.120959563854 | -2401.120959563854 | -2401.120959563856 | -2401.120959563857 | -2401.120959563850 | -2401.120959563850 | -2401.120959563852 | -2401.120959563852 | -2401.120959563853 | -2401.120959563852 | -2401.120959563852 | -2401.120959563853 | -2401.120959563853 | -2401.120959563851 | -2401.120959563851 | -2401.120959563851 | -2401.120959563849 | -2401.120959563853 | -2401.120959563852 | -2401.120959563852 | -2401.120959563853 | -2401.120959563854 | -2401.120959563853 | ATOM/regtest-1/Se.inp |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | 3.5e-15 | 1.0e+02 | -289.360567005378 | -289.36056700537898 | 0 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -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 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005378 | -289.360567005379 | -289.360567005379 | ATOM/regtest-1/Si.inp |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | 1.3e-15 | 1.0e+02 | -10038.122558654788 | -10038.122558654828 | 0 | -10038.122558654837 | -10038.122558654837 | -10038.122558654837 | -10038.122558654835 | -10038.122558654828 | -10038.122558654824 | -10038.122558654832 | -10038.122558654821 | -10038.122558654833 | -10038.122558654821 | -10038.122558654821 | -10038.122558654833 | -10038.122558654821 | -10038.122558654828 | -10038.122558654839 | -10038.122558654824 | -10038.122558654821 | -10038.122558654832 | -10038.122558654821 | -10038.122558654821 | -10038.122558654833 | -10038.122558654821 | -10038.122558654815 | -10038.122558654824 | ATOM/regtest-1/Sm.inp |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -6019.814831869649 | -6019.8148318696694 | 0 | -6019.814831869656 | -6019.814831869656 | -6019.814831869656 | -6019.814831869679 | -6019.814831869663 | -6019.814831869666 | -6019.814831869665 | -6019.814831869669 | -6019.814831869669 | -6019.814831869672 | -6019.814831869669 | -6019.814831869669 | -6019.814831869672 | -6019.814831869669 | -6019.814831869665 | -6019.814831869660 | -6019.814831869659 | -6019.814831869669 | -6019.814831869672 | -6019.814831869669 | -6019.814831869669 | -6019.814831869669 | -6019.814831869676 | -6019.814831869671 | ATOM/regtest-1/Sn.inp |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | 3.2e-15 | 1.0e+02 | -3129.388218546485 | -3129.3882185464931 | 0 | -3129.388218546503 | -3129.388218546503 | -3129.388218546503 | -3129.388218546493 | -3129.388218546495 | -3129.388218546490 | -3129.388218546495 | -3129.388218546497 | -3129.388218546490 | -3129.388218546489 | -3129.388218546497 | -3129.388218546490 | -3129.388218546489 | -3129.388218546484 | -3129.388218546494 | -3129.388218546489 | -3129.388218546495 | -3129.388218546497 | -3129.388218546489 | -3129.388218546497 | -3129.388218546490 | -3129.388218546488 | -3129.388218546493 | -3129.388218546496 | ATOM/regtest-1/Sr.inp |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -14795.474901677364 | -14795.474901677388 | 0 | -14795.474901677388 | -14795.474901677388 | -14795.474901677388 | -14795.474901677422 | -14795.474901677397 | -14795.474901677409 | -14795.474901677366 | -14795.474901677373 | -14795.474901677373 | -14795.474901677388 | -14795.474901677373 | -14795.474901677373 | -14795.474901677388 | -14795.474901677380 | -14795.474901677406 | -14795.474901677397 | -14795.474901677391 | -14795.474901677388 | -14795.474901677388 | -14795.474901677373 | -14795.474901677373 | -14795.474901677366 | -14795.474901677366 | -14795.474901677397 | ATOM/regtest-1/Ta.inp |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | 1.5e-15 | 1.0e+02 | -11229.649115708382 | -11229.649115708391 | 0 | -11229.649115708389 | -11229.649115708389 | -11229.649115708389 | -11229.649115708391 | -11229.649115708376 | -11229.649115708380 | -11229.649115708393 | -11229.649115708393 | -11229.649115708387 | -11229.649115708387 | -11229.649115708393 | -11229.649115708387 | -11229.649115708387 | -11229.649115708402 | -11229.649115708407 | -11229.649115708393 | -11229.649115708391 | -11229.649115708396 | -11229.649115708387 | -11229.649115708393 | -11229.649115708387 | -11229.649115708400 | -11229.649115708389 | -11229.649115708404 | ATOM/regtest-1/Tb.inp |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | 3.5e-15 | 1.0e+02 | -4206.714144398905 | -4206.7141443988876 | 0 | -4206.714144398894 | -4206.714144398894 | -4206.714144398894 | -4206.714144398889 | -4206.714144398902 | -4206.714144398879 | -4206.714144398882 | -4206.714144398894 | -4206.714144398886 | -4206.714144398888 | -4206.714144398894 | -4206.714144398886 | -4206.714144398888 | -4206.714144398888 | -4206.714144398896 | -4206.714144398884 | -4206.714144398890 | -4206.714144398876 | -4206.714144398888 | -4206.714144398894 | -4206.714144398886 | -4206.714144398884 | -4206.714144398882 | -4206.714144398877 | ATOM/regtest-1/Tc.inp |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | 1.4e-15 | 1.0e+02 | -6614.277191170443 | -6614.2771911704303 | 0 | -6614.277191170430 | -6614.277191170430 | -6614.277191170430 | -6614.277191170427 | -6614.277191170438 | -6614.277191170428 | -6614.277191170424 | -6614.277191170427 | -6614.277191170431 | -6614.277191170432 | -6614.277191170427 | -6614.277191170431 | -6614.277191170432 | -6614.277191170425 | -6614.277191170427 | -6614.277191170428 | -6614.277191170439 | -6614.277191170429 | -6614.277191170432 | -6614.277191170427 | -6614.277191170431 | -6614.277191170422 | -6614.277191170431 | -6614.277191170431 | ATOM/regtest-1/Te.inp |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -24362.665311390039 | -24362.665311389988 | 0 | -24362.665311389996 | -24362.665311389996 | -24362.665311389996 | -24362.665311389977 | -24362.665311390014 | -24362.665311390003 | -24362.665311389945 | -24362.665311389967 | -24362.665311389985 | -24362.665311390010 | -24362.665311389967 | -24362.665311389985 | -24362.665311390010 | -24362.665311390043 | -24362.665311389988 | -24362.665311390021 | -24362.665311389970 | -24362.665311389985 | -24362.665311390010 | -24362.665311389967 | -24362.665311389985 | -24362.665311389970 | -24362.665311389985 | -24362.665311390003 | ATOM/regtest-1/Th.inp |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -849.069869775765 | -849.069869775764 | 0 | -849.069869775765 | -849.069869775765 | -849.069869775765 | -849.069869775766 | -849.069869775764 | -849.069869775765 | -849.069869775764 | -849.069869775765 | -849.069869775764 | -849.069869775763 | -849.069869775765 | -849.069869775764 | -849.069869775763 | -849.069869775766 | -849.069869775764 | -849.069869775763 | -849.069869775766 | -849.069869775763 | -849.069869775763 | -849.069869775765 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | ATOM/regtest-1/Ti.inp |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | 3.1e-15 | 1.0e+02 | -18964.980392422782 | -18964.980392422694 | 0 | -18964.980392422694 | -18964.980392422694 | -18964.980392422694 | -18964.980392422753 | -18964.980392422720 | -18964.980392422702 | -18964.980392422709 | -18964.980392422691 | -18964.980392422687 | -18964.980392422749 | -18964.980392422691 | -18964.980392422687 | -18964.980392422749 | -18964.980392422694 | -18964.980392422705 | -18964.980392422698 | -18964.980392422673 | -18964.980392422680 | -18964.980392422749 | -18964.980392422691 | -18964.980392422687 | -18964.980392422691 | -18964.980392422713 | -18964.980392422687 | ATOM/regtest-1/Tl.inp |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -12943.673231341332 | -12943.67323134125 | 0 | -12943.673231341245 | -12943.673231341245 | -12943.673231341245 | -12943.673231341278 | -12943.673231341234 | -12943.673231341272 | -12943.673231341249 | -12943.673231341249 | -12943.673231341250 | -12943.673231341261 | -12943.673231341249 | -12943.673231341250 | -12943.673231341261 | -12943.673231341252 | -12943.673231341236 | -12943.673231341256 | -12943.673231341267 | -12943.673231341269 | -12943.673231341261 | -12943.673231341249 | -12943.673231341250 | -12943.673231341227 | -12943.673231341250 | -12943.673231341247 | ATOM/regtest-1/Tm.inp |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -25598.130377186080 | -25598.13037718608 | 0 | -25598.130377186124 | -25598.130377186124 | -25598.130377186124 | -25598.130377186146 | -25598.130377186124 | -25598.130377186109 | -25598.130377186058 | -25598.130377186058 | -25598.130377186080 | -25598.130377186058 | -25598.130377186058 | -25598.130377186080 | -25598.130377186058 | -25598.130377186069 | -25598.130377186051 | -25598.130377186157 | -25598.130377186102 | -25598.130377186128 | -25598.130377186058 | -25598.130377186058 | -25598.130377186080 | -25598.130377186106 | -25598.130377186033 | -25598.130377186098 | ATOM/regtest-1/U.inp |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -941.660675122609 | -941.66067512260804 | 0 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122608 | -941.660675122608 | -941.660675122607 | -941.660675122608 | -941.660675122608 | -941.660675122607 | -941.660675122609 | -941.660675122608 | -941.660675122607 | -941.660675122609 | -941.660675122609 | -941.660675122609 | -941.660675122608 | -941.660675122610 | -941.660675122608 | -941.660675122609 | -941.660675122608 | -941.660675122607 | -941.660675122608 | -941.660675122606 | -941.660675122609 | ATOM/regtest-1/V.inp |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -15283.018032218348 | -15283.018032218439 | 0 | -15283.018032218451 | -15283.018032218451 | -15283.018032218451 | -15283.018032218439 | -15283.018032218437 | -15283.018032218433 | -15283.018032218453 | -15283.018032218421 | -15283.018032218453 | -15283.018032218415 | -15283.018032218421 | -15283.018032218453 | -15283.018032218415 | -15283.018032218430 | -15283.018032218453 | -15283.018032218455 | -15283.018032218402 | -15283.018032218426 | -15283.018032218415 | -15283.018032218421 | -15283.018032218453 | -15283.018032218433 | -15283.018032218461 | -15283.018032218451 | ATOM/regtest-1/W.inp |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | 4.5e-15 | 1.0e+02 | -5307.534782330825 | -5307.534782330833 | 0 | -5307.534782330821 | -5307.534782330821 | -5307.534782330821 | -5307.534782330829 | -5307.534782330837 | -5307.534782330833 | -5307.534782330841 | -5307.534782330809 | -5307.534782330831 | -5307.534782330837 | -5307.534782330809 | -5307.534782330831 | -5307.534782330837 | -5307.534782330839 | -5307.534782330841 | -5307.534782330838 | -5307.534782330841 | -5307.534782330842 | -5307.534782330837 | -5307.534782330809 | -5307.534782330831 | -5307.534782330818 | -5307.534782330830 | -5307.534782330840 | ATOM/regtest-1/Xe.inp |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | 4.2e-15 | 1.0e+02 | -3333.557345854181 | -3333.5573458541839 | 0 | -3333.557345854188 | -3333.557345854188 | -3333.557345854188 | -3333.557345854186 | -3333.557345854185 | -3333.557345854191 | -3333.557345854171 | -3333.557345854187 | -3333.557345854184 | -3333.557345854179 | -3333.557345854187 | -3333.557345854184 | -3333.557345854179 | -3333.557345854176 | -3333.557345854170 | -3333.557345854175 | -3333.557345854182 | -3333.557345854172 | -3333.557345854179 | -3333.557345854187 | -3333.557345854184 | -3333.557345854179 | -3333.557345854192 | -3333.557345854181 | ATOM/regtest-1/Y.inp |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -13395.794054369167 | -13395.794054369177 | 0 | -13395.794054369151 | -13395.794054369151 | -13395.794054369151 | -13395.794054369193 | -13395.794054369177 | -13395.794054369191 | -13395.794054369198 | -13395.794054369162 | -13395.794054369138 | -13395.794054369186 | -13395.794054369162 | -13395.794054369138 | -13395.794054369186 | -13395.794054369164 | -13395.794054369193 | -13395.794054369209 | -13395.794054369193 | -13395.794054369188 | -13395.794054369186 | -13395.794054369162 | -13395.794054369138 | -13395.794054369171 | -13395.794054369206 | -13395.794054369206 | ATOM/regtest-1/Yb.inp |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | 1.2e-15 | 1.0e+02 | -1699.535304184783 | -1699.5353041847829 | 0 | -1699.535304184784 | -1699.535304184784 | -1699.535304184784 | -1699.535304184785 | -1699.535304184783 | -1699.535304184784 | -1699.535304184783 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184783 | -1699.535304184782 | -1699.535304184783 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184785 | -1699.535304184785 | ATOM/regtest-1/Zn.inp |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | 2.8e-15 | 1.0e+02 | -3536.662607697585 | -3536.6626076975822 | 0 | -3536.662607697580 | -3536.662607697580 | -3536.662607697580 | -3536.662607697583 | -3536.662607697592 | -3536.662607697584 | -3536.662607697592 | -3536.662607697577 | -3536.662607697586 | -3536.662607697576 | -3536.662607697577 | -3536.662607697586 | -3536.662607697576 | -3536.662607697579 | -3536.662607697582 | -3536.662607697584 | -3536.662607697581 | -3536.662607697584 | -3536.662607697576 | -3536.662607697577 | -3536.662607697586 | -3536.662607697579 | -3536.662607697582 | -3536.662607697585 | ATOM/regtest-1/Zr.inp |
| ATOM/regtest-2/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.799871796427 | -37.799871796426999 | 0 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | -37.799871796427 | ATOM/regtest-2/C.inp |
| ATOM/regtest-2/C_ADMM.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.758721798835 | -37.758721798836 | 0 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | -37.758721798836 | ATOM/regtest-2/C_ADMM.inp |
| ATOM/regtest-2/C_tpss.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.801438870459 | -37.801438870459002 | 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 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954774816001 | 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 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954774816001 | 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 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954774816001 | 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 | 4.2e-14 | 2.4e+01 | -23.517790822114 | -23.517790822115 | 0 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822114 | -23.517790822114 | -23.517790822115 | -23.517790822114 | -23.517790822114 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822114 | -23.517790822115 | -23.517790822114 | -23.517790822115 | -23.517790822115 | -23.517790822115 | ATOM/regtest-2/F_4.inp |
| ATOM/regtest-2/F_5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.437623684262 | -23.437623684262 | 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 | 0.0e+00 | 1.0e+02 | -0.499999999830 | -0.49999999982999999 | 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 | 0.0e+00 | 1.0e+02 | -1.399307796698 | -1.3993077966980001 | 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 | 0.0e+00 | 1.0e+02 | -1.336212351224 | -1.3362123512240001 | 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 | 0.0e+00 | 1.0e+02 | -1.416270865184 | -1.4162708651839999 | 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 | 0.0e+00 | 1.0e+02 | -1.344280962964 | -1.344280962964 | 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 | 0.0e+00 | 1.0e+03 | -1.408879880895 | -1.408879880907 | 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 | 5.0e-15 | 1.0e+02 | -19601.624766751498 | -19601.624766751087 | 0 | -19601.624766751098 | -19601.624766751098 | -19601.624766751098 | -19601.624766751043 | -19601.624766751094 | -19601.624766751109 | -19601.624766751025 | -19601.624766751062 | -19601.624766751087 | -19601.624766751014 | -19601.624766751062 | -19601.624766751087 | -19601.624766751014 | -19601.624766751127 | -19601.624766751138 | -19601.624766751072 | -19601.624766751047 | -19601.624766750989 | -19601.624766751014 | -19601.624766751062 | -19601.624766751087 | -19601.624766751062 | -19601.624766751171 | -19601.624766751134 | ATOM/regtest-2/Hg.inp |
| ATOM/regtest-2/Ru.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.9518066199 | -15.951806619899999 | 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 | 0.0e+00 | 1.0e+02 | -15.951806619855 | -15.951806619855001 | 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 | 0.0e+00 | 1.0e+02 | -15.9897774741 | -15.9897774741 | 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 | 3.4e-15 | 1.0e+02 | -25598.253318868672 | -25598.253318868792 | 0 | -25598.253318868748 | -25598.253318868748 | -25598.253318868748 | -25598.253318868829 | -25598.253318868832 | -25598.253318868807 | -25598.253318868861 | -25598.253318868781 | -25598.253318868850 | -25598.253318868745 | -25598.253318868781 | -25598.253318868850 | -25598.253318868745 | -25598.253318868879 | -25598.253318868872 | -25598.253318868759 | -25598.253318868763 | -25598.253318868814 | -25598.253318868745 | -25598.253318868781 | -25598.253318868850 | -25598.253318868792 | -25598.253318868716 | -25598.253318868879 | ATOM/regtest-2/U.inp |
| ATOM/regtest-2/atom_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.46250688264099998 | 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 | 0.0e+00 | 1.0e+02 | -0.356859139125 | -0.356859139125 | 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 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.46250688264099998 | 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 | 0.0e+00 | 1.0e+02 | -0.146531730136 | -0.14653173013599999 | 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 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.46250688264099998 | 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 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011600100002 | 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 | 0.0e+00 | 1.0e+02 | -0.348633649362 | -0.34863364936199998 | 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 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011600100002 | 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 | 0.0e+00 | 1.0e+02 | -0.038182392054 | -0.038182392054000001 | 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 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011600100002 | 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 | 0.0e+00 | 1.0e+02 | -2.847630187388 | -2.8476301873879999 | 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 | 0.0e+00 | 1.0e+02 | -526.292493965897 | -526.29249396589796 | 0 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | -526.292493965898 | ATOM/regtest-2/slater_1.inp |
| ATOM/regtest-2/slater_10.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.841058209720 | -2.8410582097199999 | 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 | 2.9e-13 | 2.4e+00 | -24.243036046113001 | -24.243036046113001 | 0 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046110 | -24.243036046114 | -24.243036046113 | -24.243036046106 | -24.243036046109 | -24.243036046112 | -24.243036046113 | -24.243036046109 | -24.243036046112 | -24.243036046113 | -24.243036046116 | -24.243036046115 | -24.243036046108 | -24.243036046113 | -24.243036046115 | -24.243036046113 | -24.243036046109 | -24.243036046112 | -24.243036046115 | -24.243036046113 | -24.243036046113 | ATOM/regtest-2/slater_2.inp |
| ATOM/regtest-2/slater_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.838751324071 | -2.8387513240710001 | 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 | 0.0e+00 | 1.0e+02 | 8.063992740899 | 8.0639927408989998 | 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 | 0.0e+00 | 1.0e+08 | 109583.1142107928 | 109583.1142107928 | 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 | 3.5e-10 | 1.2e+06 | 3762956.0625764877 | 3762956.0625539734 | 0 | 3762956.0625706068 | 3762956.0625706068 | 3762956.0625706068 | 3762956.0612472990 | 3762956.0626663663 | 3762956.0615523104 | 3762956.0618691384 | 3762956.0616000220 | 3762956.0628366563 | 3762956.0625539734 | 3762956.0616000220 | 3762956.0628366563 | 3762956.0625539734 | 3762956.0627308395 | 3762956.0637982995 | 3762956.0627791435 | 3762956.0620535472 | 3762956.0619062707 | 3762956.0625539734 | 3762956.0616000220 | 3762956.0628366563 | 3762956.0625064187 | 3762956.0614552037 | 3762956.0614127074 | ATOM/regtest-2/slater_6.inp |
| ATOM/regtest-2/slater_7.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.8616551247 | -2.8616551246999999 | 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 | 0.0e+00 | 1.0e+02 | -0.1875976021 | -0.18759760210000001 | 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 | 0.0e+00 | 1.0e+02 | -525.7615443522 | -525.76154435219996 | 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 | 0.0e+00 | 1.0e+02 | -37.642908568791 | -37.642908568791 | 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 | 1.5e-07 | 6.5e+00 | 0.0493498879 | 0.049349891200000003 | 0 | 0.0493498942 | 0.0493498942 | 0.0493498942 | 0.0493498872 | 0.0493498901 | 0.0493498858 | 0.0493498836 | 0.0493498912 | 0.0493498944 | 0.0493498875 | 0.0493498912 | 0.0493498944 | 0.0493498875 | 0.0493498910 | 0.0493498910 | 0.0493498957 | 0.0493498945 | 0.0493498941 | 0.0493498875 | 0.0493498912 | 0.0493498944 | 0.0493498912 | 0.0493498923 | 0.0493498867 | ATOM/regtest-pseudo/C-HF-q4.inp |
| ATOM/regtest-pseudo/C_basis1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.747721651890 | -37.747721651889997 | 0 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | -37.747721651890 | ATOM/regtest-pseudo/C_basis1.inp |
| ATOM/regtest-pseudo/C_basis2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.728835366125 | -37.728835366124997 | 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 | 0.0e+00 | 1.0e+02 | -13.923782735900 | -13.9237827359 | 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 | 0.0e+00 | 1.0e+02 | -5.360945665362 | -5.3609456653620002 | 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 | 0.0e+00 | 1.0e+02 | -6.841350380260 | -6.8413503802599998 | 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 | 0.0e+00 | 1.0e+02 | -6.886838336582 | -6.8868383365819996 | 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 | 2.1e-04 | 2.4e+01 | 21.5230740778 | 21.523095199699998 | 0 | 21.5275241050 | 21.5275241050 | 21.5275241050 | 21.5220765484 | 21.5230951997 | 21.5200224837 | 21.5204741476 | 21.5267289983 | 21.5217218297 | 21.5218388260 | 21.5267289983 | 21.5217218297 | 21.5218388260 | 21.5247535026 | 21.5252129054 | 21.5218938584 | 21.5232942740 | 21.5244590824 | 21.5218388260 | 21.5267289983 | 21.5217218297 | 21.5231639128 | 21.5223385323 | 21.5241507690 | ATOM/regtest-pseudo/C_nlcc_3.inp |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 5.0e-05 | 2.5e-05 | 2.0e+00 | 1226.0146900935 | 1226.0045728775999 | 0 | 1225.9989174356 | 1225.9989174356 | 1225.9989174356 | 1226.0117660998 | 1226.0116852930 | 1225.9964567696 | 1226.0277836498 | 1226.0111584648 | 1226.0045728776 | 1226.0346314526 | 1226.0111584648 | 1226.0045728776 | 1226.0346314526 | 1226.0264508469 | 1226.0008898392 | 1226.0179739634 | 1225.9925707028 | 1225.9997759716 | 1226.0346314526 | 1226.0111584648 | 1226.0045728776 | 1225.9873347212 | 1226.0003950521 | 1225.9963694077 | ATOM/regtest-pseudo/C_nlcc_4.inp |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 4.0e-07 | 1.7e-07 | 2.4e+00 | 2.5421529413 | 2.5421528599999998 | 0 | 2.5421527823 | 2.5421527823 | 2.5421527823 | 2.5421530105 | 2.5421529383 | 2.5421527696 | 2.5421526965 | 2.5421532901 | 2.5421528600 | 2.5421529806 | 2.5421532901 | 2.5421528600 | 2.5421529806 | 2.5421532443 | 2.5421527866 | 2.5421525801 | 2.5421525127 | 2.5421531868 | 2.5421529806 | 2.5421532901 | 2.5421528600 | 2.5421525248 | 2.5421527922 | 2.5421529751 | ATOM/regtest-pseudo/H-B3LYP-q1.inp |
| ATOM/regtest-pseudo/Li_NLCC.inp | 61 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.5527955347 | 0.55279553469999998 | 0 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | ATOM/regtest-pseudo/Li_NLCC.inp |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 1.5e-07 | 6.8e+00 | 0.0006817002 | 0.00068170039999999996 | 0 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817004 | 0.0006817005 | 0.0006817004 | 0.0006817004 | 0.0006817005 | 0.0006817004 | 0.0006817004 | 0.0006817005 | 0.0006817004 | 0.0006817004 | 0.0006817005 | 0.0006817004 | 0.0006817004 | 0.0006817005 | 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 | 1.4e-07 | 7.0e+00 | 2055.4453718494 | 2055.4451964581999 | 0 | 2055.4451940028 | 2055.4451940028 | 2055.4451940028 | 2055.4451914580 | 2055.4451091752 | 2055.4451507197 | 2055.4451537991 | 2055.4451964582 | 2055.4452047563 | 2055.4452302579 | 2055.4451964582 | 2055.4452047563 | 2055.4452302579 | 2055.4454906974 | 2055.4451776167 | 2055.4451916860 | 2055.4453028445 | 2055.4452867894 | 2055.4452302579 | 2055.4451964582 | 2055.4452047563 | 2055.4451603662 | 2055.4452902437 | 2055.4452936512 | ATOM/regtest-pseudo/O-PBE0-q6.inp |
| ATOM/regtest-pseudo/O_KG.inp | 61 | 5.0e-04 | 5.3e-10 | 9.4e+05 | 0.9385713054E-01 | 0.093857165340000007 | 0 | 0.9385716537E-01 | 0.9385716537E-01 | 0.9385716537E-01 | 0.9385716534E-01 | 0.9385716535E-01 | 0.9385716531E-01 | 0.9385716529E-01 | 0.9385716534E-01 | 0.9385716534E-01 | 0.9385716532E-01 | 0.9385716534E-01 | 0.9385716534E-01 | 0.9385716532E-01 | 0.9385716530E-01 | 0.9385716529E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716532E-01 | 0.9385716534E-01 | 0.9385716534E-01 | 0.9385716529E-01 | 0.9385716534E-01 | 0.9385716535E-01 | ATOM/regtest-pseudo/O_KG.inp |
| ATOM/regtest-pseudo/ecp1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.362932801635 | 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 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.362932801635 | 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 | 0.0e+00 | 1.0e+02 | -14.882766372379 | -14.882766372377001 | 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 | 0.0e+00 | 1.0e+02 | -5.352864657647 | -5.3528646576470003 | 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 | 0.0e+00 | 1.0e+02 | -5.363886120380 | -5.3638861203820003 | 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 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290009202 | 0 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | DFTB/regtest-nonscc/MoS.inp |
| DFTB/regtest-nonscc/MoS_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290009202 | 0 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | DFTB/regtest-nonscc/MoS_atprop.inp |
| DFTB/regtest-nonscc/ch2o-1.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.82072731467941 | -5.8207273146794103 | 0 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467942 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467941 | -5.82072731467942 | DFTB/regtest-nonscc/ch2o-1.inp |
| DFTB/regtest-nonscc/ch2o-2.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.82159061359821 | -5.8215906135982003 | 0 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | DFTB/regtest-nonscc/ch2o-2.inp |
| DFTB/regtest-nonscc/ch2o-3.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.81373413468792 | -5.8137341346879197 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | DFTB/regtest-nonscc/ch2o-3.inp |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.81373413468792 | -5.8137341346879197 | 0 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | -5.81373413468793 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468792 | -5.81373413468793 | DFTB/regtest-nonscc/ch2o-r.inp |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81281420275335 | -5.8128142027533496 | 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 | 1.0e-15 | 1.0e+00 | -8.55586246566686 | -8.5558624656668592 | 0 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | DFTB/regtest-nonscc/co2_1.inp |
| DFTB/regtest-nonscc/co2_2.inp | 1 | 1.0e-14 | 1.0e-15 | 1.0e+00 | -8.55586246566686 | -8.5558624656668592 | 0 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | DFTB/regtest-nonscc/co2_2.inp |
| DFTB/regtest-nonscc/co2_3.inp | 1 | 1.0e-14 | 1.0e-15 | 1.0e+00 | -8.55586246566686 | -8.5558624656668592 | 0 | -8.55586246566685 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | DFTB/regtest-nonscc/co2_3.inp |
| DFTB/regtest-nonscc/h2-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565358819004 | 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 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565358819004 | 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 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565358819004 | 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 | 1.4e-14 | 2.1e+00 | -0.71042952969308004 | -0.71042952969308004 | 0 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969309 | -0.71042952969308 | DFTB/regtest-nonscc/h2-4.inp |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | 1.1e-15 | 6.0e+01 | -131.08636939008761 | -131.08636939008778 | 0 | -131.08636939008784 | -131.08636939008767 | -131.08636939008781 | -131.08636939008781 | -131.08636939008775 | -131.08636939008781 | -131.08636939008778 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008767 | -131.08636939008767 | -131.08636939008767 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008784 | -131.08636939008781 | -131.08636939008767 | -131.08636939008781 | -131.08636939008784 | -131.08636939008781 | -131.08636939008767 | DFTB/regtest-nonscc/h2o-32_1.inp |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | 4.3e-16 | 4.0e+01 | -131.07999691054360 | -131.07999691054357 | 0 | -131.07999691054354 | -131.07999691054360 | -131.07999691054351 | -131.07999691054354 | -131.07999691054357 | -131.07999691054360 | -131.07999691054360 | -131.07999691054354 | -131.07999691054360 | -131.07999691054360 | -131.07999691054357 | -131.07999691054357 | -131.07999691054354 | -131.07999691054351 | -131.07999691054357 | -131.07999691054357 | -131.07999691054357 | -131.07999691054360 | -131.07999691054360 | -131.07999691054357 | -131.07999691054360 | -131.07999691054354 | -131.07999691054357 | -131.07999691054357 | DFTB/regtest-nonscc/h2o-32_2.inp |
| DFTB/regtest-nonscc/h2o-32_3.inp | 1 | 4.0e-14 | 2.2e-16 | 4.0e+00 | -131.07520911566399 | -131.07520911566399 | 0 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566397 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566402 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566399 | -131.07520911566397 | -131.07520911566399 | DFTB/regtest-nonscc/h2o-32_3.inp |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 5.0e-14 | 6.5e-16 | 5.0e+00 | -131.07520911521166 | -131.07520911521172 | 0 | -131.07520911521178 | -131.07520911521178 | -131.07520911521178 | -131.07520911521172 | -131.07520911521175 | -131.07520911521175 | -131.07520911521175 | -131.07520911521172 | -131.07520911521172 | -131.07520911521172 | -131.07520911521172 | -131.07520911521172 | -131.07520911521166 | -131.07520911521172 | -131.07520911521178 | -131.07520911521175 | -131.07520911521175 | -131.07520911521181 | -131.07520911521172 | -131.07520911521172 | -131.07520911521172 | -131.07520911521172 | -131.07520911521163 | -131.07520911521175 | DFTB/regtest-nonscc/h2o-32_4.inp |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | 1.1e-15 | 6.0e+01 | -131.08636939008761 | -131.08636939008778 | 0 | -131.08636939008784 | -131.08636939008767 | -131.08636939008781 | -131.08636939008781 | -131.08636939008775 | -131.08636939008781 | -131.08636939008778 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008767 | -131.08636939008767 | -131.08636939008767 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008775 | -131.08636939008781 | -131.08636939008767 | -131.08636939008781 | -131.08636939008784 | -131.08636939008781 | -131.08636939008767 | DFTB/regtest-nonscc/h2o-32_atprop.inp |
| DFTB/regtest-nonscc/n2.inp | 1 | 1.0e-14 | 2.2e-15 | 1.0e+00 | -4.86560729572791 | -4.8656072957279104 | 0 | -4.86560729572791 | -4.86560729572790 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572790 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | DFTB/regtest-nonscc/n2.inp |
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | 2.0e-15 | 1.0e+00 | -4.83731808711857 | -4.8373180871185699 | 0 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711856 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711856 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | DFTB/regtest-nonscc/s2.inp |
| DFTB/regtest-nonscc/si_kp1.inp | 1 | 1.0e-13 | 8.8e-16 | 1.0e+01 | -10.063582034753917 | -10.06358203475393 | 0 | -10.06358203475393 | -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 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | DFTB/regtest-nonscc/si_kp1.inp |
| DFTB/regtest-scc-2/base1.inp | 1 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -4.08611632954554 | -4.0861163295455398 | 0 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954554 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | DFTB/regtest-scc-2/base1.inp |
| DFTB/regtest-scc-2/base2.inp | 1 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -4.08611630192434 | -4.0861163019243403 | 0 | -4.08611630192435 | -4.08611630192435 | -4.08611630192435 | -4.08611630192434 | -4.08611630192434 | -4.08611630192435 | -4.08611630192435 | -4.08611630192435 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192435 | -4.08611630192435 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | -4.08611630192435 | -4.08611630192435 | -4.08611630192435 | DFTB/regtest-scc-2/base2.inp |
| DFTB/regtest-scc-2/base3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4.08519715577319 | -4.0851971557731899 | 0 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | -4.08519715577319 | DFTB/regtest-scc-2/base3.inp |
| DFTB/regtest-scc-2/str1.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4.08612900850098 | -4.08612900850098 | 0 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | -4.08612900850098 | DFTB/regtest-scc-2/str1.inp |
| DFTB/regtest-scc-2/str2.inp | 1 | 1.0e-12 | 4.3e-16 | 1.0e+02 | -32.67544573650541 | -32.675445736505402 | 0 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650539 | -32.67544573650539 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650539 | -32.67544573650539 | -32.67544573650540 | -32.67544573650541 | -32.67544573650541 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650539 | -32.67544573650541 | -32.67544573650539 | -32.67544573650540 | -32.67544573650539 | -32.67544573650540 | DFTB/regtest-scc-2/str2.inp |
| DFTB/regtest-scc-2/str3.inp | 1 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -4.08521550626912 | -4.0852155062691198 | 0 | -4.08521550626912 | -4.08521550626913 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626913 | -4.08521550626913 | -4.08521550626912 | -4.08521550626913 | -4.08521550626913 | -4.08521550626913 | -4.08521550626912 | -4.08521550626912 | -4.08521550626913 | -4.08521550626913 | -4.08521550626912 | -4.08521550626912 | -4.08521550626913 | -4.08521550626913 | -4.08521550626912 | -4.08521550626913 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | DFTB/regtest-scc-2/str3.inp |
| DFTB/regtest-scc/H+.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.23499952945092 | 0.23499952945092001 | 0 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | 0.23499952945092 | DFTB/regtest-scc/H+.inp |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | 1.0e-14 | 4.9e+03 | -3.91584441338064 | -3.9158444133806101 | 0 | -3.91584441338065 | -3.91584441338064 | -3.91584441338065 | -3.91584441338064 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | DFTB/regtest-scc/c2h2_emd_mix.inp |
| DFTB/regtest-scc/c_kp1.inp | 1 | 1.0e-14 | 1.4e-15 | 1.0e+00 | -13.76936383448730 | -13.76936383448731 | 0 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -13.76936383448731 | -13.76936383448730 | -13.76936383448729 | DFTB/regtest-scc/c_kp1.inp |
| DFTB/regtest-scc/c_kp2.inp | 1 | 7.0e-14 | 6.5e-16 | 7.0e+00 | -13.76786043591555 | -13.76786043591555 | 0 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | DFTB/regtest-scc/c_kp2.inp |
| DFTB/regtest-scc/ch2o-1.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.76250962732554 | -5.7625096273255396 | 0 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732555 | -5.76250962732555 | -5.76250962732554 | -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 | 1.9e-15 | 1.0e+00 | -5.75087368892706 | -5.7508736889270597 | 0 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | DFTB/regtest-scc/ch2o-2.inp |
| DFTB/regtest-scc/ch2o-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463060809440 | -5.7546306080944003 | 0 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | -5.75463060809440 | DFTB/regtest-scc/ch2o-3.inp |
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | 8.6e-15 | 3.0e+00 | -5.75087369849484 | -5.7508736984948898 | 0 | -5.75087369849485 | -5.75087369849484 | -5.75087369849484 | -5.75087369849490 | -5.75087369849490 | -5.75087369849489 | -5.75087369849489 | -5.75087369849485 | -5.75087369849489 | -5.75087369849489 | -5.75087369849490 | -5.75087369849490 | -5.75087369849491 | -5.75087369849490 | -5.75087369849491 | -5.75087369849492 | -5.75087369849491 | -5.75087369849486 | -5.75087369849489 | -5.75087369849490 | -5.75087369849489 | -5.75087369849490 | -5.75087369849485 | -5.75087369849486 | DFTB/regtest-scc/ch2o-4.inp |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | 1.7e-14 | 3.4e+00 | -5.75463063389089 | -5.7546306338909803 | 0 | -5.75463063389091 | -5.75463063389097 | -5.75463063389100 | -5.75463063389096 | -5.75463063389096 | -5.75463063389098 | -5.75463063389098 | -5.75463063389094 | -5.75463063389098 | -5.75463063389098 | -5.75463063389102 | -5.75463063389100 | -5.75463063389098 | -5.75463063389091 | -5.75463063389103 | -5.75463063389096 | -5.75463063389088 | -5.75463063389099 | -5.75463063389098 | -5.75463063389103 | -5.75463063389098 | -5.75463063389098 | -5.75463063389098 | -5.75463063389098 | DFTB/regtest-scc/ch2o-5.inp |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | 6.9e-15 | 2.0e+00 | -5.7581776065727297 | -5.7581776065727199 | 0 | -5.75817760657273 | -5.75817760657274 | -5.75817760657272 | -5.75817760657272 | -5.75817760657272 | -5.75817760657273 | -5.75817760657273 | -5.75817760657269 | -5.75817760657271 | -5.75817760657271 | -5.75817760657271 | -5.75817760657270 | -5.75817760657273 | -5.75817760657274 | -5.75817760657274 | -5.75817760657274 | -5.75817760657274 | -5.75817760657268 | -5.75817760657271 | -5.75817760657272 | -5.75817760657271 | -5.75817760657271 | -5.75817760657270 | -5.75817760657270 | DFTB/regtest-scc/ch2o-ot1.inp |
| DFTB/regtest-scc/ch2o-ot2.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.60300975790435 | -5.6030097579043501 | 0 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790434 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790434 | -5.60300975790436 | -5.60300975790436 | -5.60300975790434 | -5.60300975790436 | -5.60300975790436 | -5.60300975790435 | -5.60300975790435 | DFTB/regtest-scc/ch2o-ot2.inp |
| DFTB/regtest-scc/ch2o-ot3.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.74238713882779 | -5.7423871388277901 | 0 | -5.74238713882779 | -5.74238713882778 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882778 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | DFTB/regtest-scc/ch2o-ot3.inp |
| DFTB/regtest-scc/ch2o-ot4.inp | 1 | 1.0e-14 | 1.9e-15 | 1.0e+00 | -5.71482283252281 | -5.7148228325228096 | 0 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252282 | -5.71482283252281 | -5.71482283252282 | -5.71482283252282 | -5.71482283252281 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252282 | -5.71482283252281 | -5.71482283252281 | -5.71482283252280 | DFTB/regtest-scc/ch2o-ot4.inp |
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.72519022607777 | -5.7251902260777801 | 0 | -5.72519022607777 | -5.72519022607778 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607779 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607779 | -5.72519022607778 | -5.72519022607779 | -5.72519022607779 | -5.72519022607778 | -5.72519022607777 | DFTB/regtest-scc/ch2o-ot6.inp |
| DFTB/regtest-scc/ch2o-p.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.75087391754637 | -5.7508739175463699 | 0 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | DFTB/regtest-scc/ch2o-p.inp |
| DFTB/regtest-scc/ch2o-r.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739175463699 | 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 | 1.7e-15 | 1.0e+00 | -5.75087391751536 | -5.7508739175153698 | 0 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | DFTB/regtest-scc/ch2o.inp |
| DFTB/regtest-scc/co.inp | 1 | 1.0e-14 | 2.1e-15 | 1.0e+00 | -5.04980895105760 | -5.0498089510576003 | 0 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105759 | -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 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739175463699 | 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/fa2_atprop.inp |
| DFTB/regtest-scc/fa_atprop.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.75463073188988 | -5.7546307318898799 | 0 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188987 | -5.75463073188987 | -5.75463073188988 | -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 | 3.0e-15 | 1.0e+05 | -130.55701170331295 | -130.55701160134805 | 0 | -130.55701160134808 | -130.55701160134777 | -130.55701160134811 | -130.55701160134808 | -130.55701160134808 | -130.55701160134808 | -130.55701160134805 | -130.55701160134805 | -130.55701160134805 | -130.55701160134805 | -130.55701160134774 | -130.55701160134768 | -130.55701160134777 | -130.55701160134765 | -130.55701160134771 | -130.55701160134777 | -130.55701160134765 | -130.55701160134802 | -130.55701160134805 | -130.55701160134768 | -130.55701160134805 | -130.55701160134808 | -130.55701160134794 | -130.55701160134771 | DFTB/regtest-scc/h2o-1.inp |
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | 6.5e-16 | 3.0e+05 | -130.54671457542995 | -130.54671457542997 | 0 | -130.54671457543006 | -130.54671457542992 | -130.54671457542997 | -130.54671457543000 | -130.54671457542997 | -130.54671457543006 | -130.54671457543000 | -130.54671457542995 | -130.54671457542997 | -130.54671457543000 | -130.54671457542992 | -130.54671457542989 | -130.54671457542992 | -130.54671457542989 | -130.54671457542997 | -130.54671457542989 | -130.54671457542989 | -130.54671457543006 | -130.54671457543000 | -130.54671457542997 | -130.54671457542997 | -130.54671457543003 | -130.54671457542997 | -130.54671457542992 | DFTB/regtest-scc/h2o-2.inp |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | 8.7e-16 | 1.0e+06 | -130.53135429262704 | -130.53135445145833 | 0 | -130.53135445145833 | -130.53135445145833 | -130.53135445145830 | -130.53135445145838 | -130.53135445145830 | -130.53135445145836 | -130.53135445145821 | -130.53135445145836 | -130.53135445145830 | -130.53135445145836 | -130.53135445145836 | -130.53135445145833 | -130.53135445145838 | -130.53135445145830 | -130.53135445145841 | -130.53135445145841 | -130.53135445145841 | -130.53135445145833 | -130.53135445145836 | -130.53135445145827 | -130.53135445145830 | -130.53135445145824 | -130.53135445145838 | -130.53135445145833 | DFTB/regtest-scc/h2o-3.inp |
| DFTB/regtest-scc/h2o-4.inp | 1 | 1.0e-09 | 1.1e-15 | 1.0e+05 | -130.55701202522684 | -130.55701202522692 | 0 | -130.55701202522690 | -130.55701202522681 | -130.55701202522698 | -130.55701202522698 | -130.55701202522698 | -130.55701202522695 | -130.55701202522704 | -130.55701202522701 | -130.55701202522704 | -130.55701202522698 | -130.55701202522684 | -130.55701202522681 | -130.55701202522692 | -130.55701202522687 | -130.55701202522684 | -130.55701202522681 | -130.55701202522678 | -130.55701202522704 | -130.55701202522698 | -130.55701202522684 | -130.55701202522704 | -130.55701202522692 | -130.55701202522698 | -130.55701202522681 | DFTB/regtest-scc/h2o-4.inp |
| DFTB/regtest-scc/h2o-5.inp | 1 | 1.0e-09 | 3.0e-15 | 1.0e+05 | -130.55701170331295 | -130.55701160134805 | 0 | -130.55701160134808 | -130.55701160134777 | -130.55701160134811 | -130.55701160134808 | -130.55701160134808 | -130.55701160134808 | -130.55701160134805 | -130.55701160134805 | -130.55701160134805 | -130.55701160134805 | -130.55701160134774 | -130.55701160134768 | -130.55701160134777 | -130.55701160134765 | -130.55701160134771 | -130.55701160134777 | -130.55701160134765 | -130.55701160134808 | -130.55701160134805 | -130.55701160134768 | -130.55701160134805 | -130.55701160134808 | -130.55701160134794 | -130.55701160134771 | DFTB/regtest-scc/h2o-5.inp |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | 1.9e-15 | 4.0e+05 | -131.25337238175840 | -131.25337252595804 | 0 | -131.25337252595801 | -131.25337252595821 | -131.25337252595818 | -131.25337252595816 | -131.25337252595796 | -131.25337252595804 | -131.25337252595821 | -131.25337252595810 | -131.25337252595790 | -131.25337252595810 | -131.25337252595810 | -131.25337252595821 | -131.25337252595779 | -131.25337252595799 | -131.25337252595779 | -131.25337252595827 | -131.25337252595827 | -131.25337252595816 | -131.25337252595810 | -131.25337252595793 | -131.25337252595790 | -131.25337252595804 | -131.25337252595790 | -131.25337252595787 | DFTB/regtest-scc/h2o-6.inp |
| DFTB/regtest-scc/h2o-7.inp | 1 | 1.0e-08 | 8.7e-16 | 1.0e+06 | -131.26536755467674 | -131.26536755467671 | 0 | -131.26536755467674 | -131.26536755467666 | -131.26536755467671 | -131.26536755467671 | -131.26536755467671 | -131.26536755467671 | -131.26536755467671 | -131.26536755467666 | -131.26536755467671 | -131.26536755467671 | -131.26536755467666 | -131.26536755467666 | -131.26536755467666 | -131.26536755467674 | -131.26536755467666 | -131.26536755467666 | -131.26536755467666 | -131.26536755467671 | -131.26536755467671 | -131.26536755467671 | -131.26536755467671 | -131.26536755467669 | -131.26536755467660 | -131.26536755467669 | DFTB/regtest-scc/h2o-7.inp |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | 1.3e-15 | 4.0e+05 | -130.77763673429416 | -130.77763634728416 | 0 | -130.77763634728419 | -130.77763634728399 | -130.77763634728421 | -130.77763634728424 | -130.77763634728419 | -130.77763634728421 | -130.77763634728419 | -130.77763634728416 | -130.77763634728421 | -130.77763634728427 | -130.77763634728407 | -130.77763634728410 | -130.77763634728410 | -130.77763634728399 | -130.77763634728404 | -130.77763634728402 | -130.77763634728404 | -130.77763634728416 | -130.77763634728427 | -130.77763634728413 | -130.77763634728421 | -130.77763634728424 | -130.77763634728407 | -130.77763634728402 | DFTB/regtest-scc/h2o-atprop1.inp |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 8.0e-09 | 1.5e-15 | 8.0e+05 | -131.68099550861825 | -131.68099550861828 | 0 | -131.68099550861834 | -131.68099550861822 | -131.68099550861831 | -131.68099550861828 | -131.68099550861834 | -131.68099550861825 | -131.68099550861825 | -131.68099550861834 | -131.68099550861828 | -131.68099550861828 | -131.68099550861814 | -131.68099550861820 | -131.68099550861814 | -131.68099550861820 | -131.68099550861822 | -131.68099550861820 | -131.68099550861831 | -131.68099550861831 | -131.68099550861828 | -131.68099550861822 | -131.68099550861828 | -131.68099550861834 | -131.68099550861848 | -131.68099550861811 | DFTB/regtest-scc/h2o-atprop2.inp |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 8.0e-09 | 1.1e-15 | 8.0e+05 | -131.33465894123017 | -131.33465894123017 | 0 | -131.33465894123026 | -131.33465894123003 | -131.33465894123029 | -131.33465894123020 | -131.33465894123017 | -131.33465894123020 | -131.33465894123017 | -131.33465894123029 | -131.33465894123017 | -131.33465894123029 | -131.33465894123012 | -131.33465894123009 | -131.33465894123017 | -131.33465894123006 | -131.33465894123012 | -131.33465894123015 | -131.33465894123006 | -131.33465894123020 | -131.33465894123029 | -131.33465894123017 | -131.33465894123017 | -131.33465894123026 | -131.33465894123026 | -131.33465894123012 | DFTB/regtest-scc/h2o-atprop3.inp |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | 2.0e-15 | 4.0e+05 | -130.41378146312945 | -130.41378131485655 | 0 | -130.41378131485655 | -130.41378131485681 | -130.41378131485655 | -130.41378131485655 | -130.41378131485649 | -130.41378131485649 | -130.41378131485655 | -130.41378131485655 | -130.41378131485652 | -130.41378131485652 | -130.41378131485678 | -130.41378131485672 | -130.41378131485681 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485675 | -130.41378131485655 | -130.41378131485652 | -130.41378131485678 | -130.41378131485652 | -130.41378131485655 | -130.41378131485666 | -130.41378131485675 | DFTB/regtest-scc/h2o.inp |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 3.0e-09 | 1.1e-15 | 3.0e+05 | -130.55609410509899 | -130.55609411129305 | 0 | -130.55609411129302 | -130.55609411129319 | -130.55609411129296 | -130.55609411129296 | -130.55609411129299 | -130.55609411129305 | -130.55609411129305 | -130.55609411129302 | -130.55609411129305 | -130.55609411129302 | -130.55609411129316 | -130.55609411129313 | -130.55609411129305 | -130.55609411129308 | -130.55609411129313 | -130.55609411129313 | -130.55609411129305 | -130.55609411129302 | -130.55609411129302 | -130.55609411129308 | -130.55609411129305 | -130.55609411129302 | -130.55609411129302 | -130.55609411129305 | DFTB/regtest-scc/h2o_atprop.inp |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | 2.0e-15 | 4.0e+05 | -130.41378146312945 | -130.41378131485655 | 0 | -130.41378131485655 | -130.41378131485681 | -130.41378131485655 | -130.41378131485655 | -130.41378131485649 | -130.41378131485649 | -130.41378131485655 | -130.41378131485655 | -130.41378131485652 | -130.41378131485652 | -130.41378131485678 | -130.41378131485672 | -130.41378131485681 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485675 | -130.41378131485652 | -130.41378131485652 | -130.41378131485678 | -130.41378131485652 | -130.41378131485655 | -130.41378131485666 | -130.41378131485675 | DFTB/regtest-scc/h2o_disp1.inp |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | 2.0e-15 | 4.0e+05 | -130.75835628011220 | -130.75835613183929 | 0 | -130.75835613183929 | -130.75835613183955 | -130.75835613183929 | -130.75835613183929 | -130.75835613183924 | -130.75835613183924 | -130.75835613183929 | -130.75835613183929 | -130.75835613183926 | -130.75835613183926 | -130.75835613183952 | -130.75835613183946 | -130.75835613183955 | -130.75835613183952 | -130.75835613183949 | -130.75835613183949 | -130.75835613183949 | -130.75835613183926 | -130.75835613183926 | -130.75835613183952 | -130.75835613183926 | -130.75835613183929 | -130.75835613183941 | -130.75835613183949 | DFTB/regtest-scc/h2o_disp2.inp |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | 1.3e-15 | 3.0e+05 | -130.76542980403056 | -130.76542984866683 | 0 | -130.76542984866677 | -130.76542984866680 | -130.76542984866683 | -130.76542984866683 | -130.76542984866686 | -130.76542984866683 | -130.76542984866683 | -130.76542984866683 | -130.76542984866680 | -130.76542984866688 | -130.76542984866677 | -130.76542984866671 | -130.76542984866686 | -130.76542984866674 | -130.76542984866686 | -130.76542984866686 | -130.76542984866680 | -130.76542984866683 | -130.76542984866688 | -130.76542984866686 | -130.76542984866680 | -130.76542984866683 | -130.76542984866666 | -130.76542984866680 | DFTB/regtest-scc/h2o_disp3.inp |
| DFTB/regtest-scc/h2o_emd.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.06522754234820 | -4.0652275423482003 | 0 | -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 | -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 | 7.3e-16 | 1.0e+00 | -12.22019537999129 | -12.22019537999129 | 0 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | DFTB/regtest-scc/h2o_hb_corr.inp |
| DFTB/regtest-scc/h2o_hb_corr_1.inp | 1 | 1.0e-14 | 7.3e-16 | 1.0e+00 | -12.22019537999129 | -12.22019537999129 | 0 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | DFTB/regtest-scc/h2o_hb_corr_1.inp |
| DFTB/regtest-scc/h2o_hb_corr_2.inp | 1 | 1.0e-14 | 8.7e-16 | 1.0e+00 | -12.22963138587384 | -12.229631385873841 | 0 | -12.22963138587384 | -12.22963138587383 | -12.22963138587384 | -12.22963138587383 | -12.22963138587383 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587385 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | DFTB/regtest-scc/h2o_hb_corr_2.inp |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | 1.7e-15 | 5.0e+05 | -130.43511524831297 | -130.43511524968505 | 0 | -130.43511524968505 | -130.43511524968486 | -130.43511524968503 | -130.43511524968505 | -130.43511524968508 | -130.43511524968500 | -130.43511524968505 | -130.43511524968505 | -130.43511524968508 | -130.43511524968505 | -130.43511524968488 | -130.43511524968497 | -130.43511524968491 | -130.43511524968483 | -130.43511524968483 | -130.43511524968483 | -130.43511524968491 | -130.43511524968505 | -130.43511524968505 | -130.43511524968497 | -130.43511524968508 | -130.43511524968505 | -130.43511524968517 | -130.43511524968488 | DFTB/regtest-scc/h2o_md.inp |
| DFTB/regtest-scc/h2o_rtp.inp | 1 | 1.0e-14 | 2.4e-15 | 1.0e+00 | -4.06552855730937 | -4.0655285573093698 | 0 | -4.06552855730936 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730936 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730938 | -4.06552855730936 | DFTB/regtest-scc/h2o_rtp.inp |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | 6.9e-15 | 4.0e+00 | -5.75878702495205 | -5.7587870249520998 | 0 | -5.75878702495206 | -5.75878702495206 | -5.75878702495206 | -5.75878702495210 | -5.75878702495210 | -5.75878702495208 | -5.75878702495208 | -5.75878702495207 | -5.75878702495210 | -5.75878702495210 | -5.75878702495212 | -5.75878702495212 | -5.75878702495212 | -5.75878702495211 | -5.75878702495211 | -5.75878702495213 | -5.75878702495212 | -5.75878702495208 | -5.75878702495210 | -5.75878702495213 | -5.75878702495210 | -5.75878702495211 | -5.75878702495208 | -5.75878702495208 | DFTB/regtest-scc/test-lsd.inp |
| FE/regtest-1/Solv_alch_chng.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.36767743388 | 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 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.36767743388 | 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 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.36767743388 | 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 | 0.0e+00 | 1.0e+00 | -0.732003926645E+01 | -7.3200392664500002 | 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 | 0.0e+00 | 1.0e+00 | -0.729721409708E+01 | -7.2972140970800004 | 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 | 0.0e+00 | 1.0e+00 | -0.714137181196E+01 | -7.14137181196 | 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 | 0.0e+00 | 1.0e+00 | -0.170183162315E+03 | -170.183162315 | 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 | 0.0e+00 | 1.0e+00 | -0.211229963864E+00 | -0.211229963864 | 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 | 0.0e+00 | 1.0e+00 | -0.419092358902E+00 | -0.41909235890199997 | 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 | 0.0e+00 | 1.0e+00 | -0.417066334171E+00 | -0.41706633417099997 | 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 | 0.0e+00 | 1.0e+00 | -0.205974024480E+00 | -0.20597402447999999 | 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 | 0.0e+00 | 1.0e+00 | -0.209634929499E+00 | -0.20963492949900001 | 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 | 0.0e+00 | 1.0e+00 | -0.108299222629E+01 | -1.08299222629 | 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 | 0.0e+00 | 1.0e+00 | 0.639901811696E-02 | 0.0063990181169600001 | 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 | 0.0e+00 | 1.0e+00 | 0.183201063777E-01 | 0.018320106377699999 | 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 | 0.0e+00 | 1.0e+00 | 0.427871243040E-01 | 0.042787124304000002 | 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 | 0.0e+00 | 1.0e+00 | -1.35101556757e-05 | -1.35101556757e-05 | 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 | 0.0e+00 | 1.0e+00 | -1.35101556757e-05 | -1.35101556757e-05 | 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 | 0.0e+00 | 1.0e+00 | 0.118778830725E-01 | 0.0118778830725 | 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 | 0.0e+00 | 1.0e+00 | 0.0029592597340700002 | 0.0029592597340700002 | 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 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.00374760458659 | 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 | 0.0e+00 | 1.0e+00 | 0.280676726224E-02 | 0.0028067672622400001 | 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 | 0.0e+00 | 1.0e+00 | 0.906352439916E-02 | 0.0090635243991600001 | 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 | 0.0e+00 | 1.0e+00 | 0.801094550498E-02 | 0.0080109455049800007 | 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 | 0.0e+00 | 1.0e+00 | 0.268336530288E-02 | 0.0026833653028800002 | 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 | 0.0e+00 | 1.0e+00 | 0.938701018854E+00 | 0.93870101885400004 | 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 | 7.5e-12 | 4.0e+00 | 0.400621469680E+03 | 400.62146967899997 | 0 | 0.400621469680E+03 | 0.400621469680E+03 | 0.400621469680E+03 | 0.400621469676E+03 | 0.400621469676E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469680E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469680E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469682E+03 | 0.400621469679E+03 | 0.400621469680E+03 | 0.400621469680E+03 | 0.400621469679E+03 | Fist/regtest-1-2/argon_msst.inp |
| Fist/regtest-1-2/argon_msst_damped.inp | 2 | 3.0e-11 | 1.0e-11 | 3.0e+00 | 0.393987889378E+03 | 393.98788937799998 | 0 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889374E+03 | 0.393987889374E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889380E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | 0.393987889378E+03 | Fist/regtest-1-2/argon_msst_damped.inp |
| Fist/regtest-1-2/butane.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.046591311736799999 | 0.046591311736799999 | 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 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.0361509045299999 | 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 | 0.0e+00 | 1.0e+00 | -1.03614456435 | -1.03614456435 | 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 | 0.0e+00 | 1.0e+00 | -1.0113891018700001 | -1.0113891018700001 | 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 | 0.0e+00 | 1.0e+00 | -1.0263837188 | -1.0263837188 | 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 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.0361509045299999 | 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 | 0.0e+00 | 2.0e+02 | -1.04188113936 | -1.04188113936 | 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 | 0.0e+00 | 1.0e+00 | -0.96264611636700004 | -0.96264611636700004 | 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 | 0.0e+00 | 1.0e+00 | 0.15279914286599999 | 0.15279914286599999 | 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 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.0361509045299999 | 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 | 0.0e+00 | 2.0e+02 | -1.04188113933 | -1.04188113933 | 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 | 0.0e+00 | 1.0e+00 | -1.0415155385499999 | -1.0415155385499999 | 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 | 5.3e-11 | 1.9e+01 | 0.0030019318123999999 | 0.0030019318123999999 | 0 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181224E-02 | 0.300193181224E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181240E-02 | 0.300193181224E-02 | 0.300193181240E-02 | Fist/regtest-1-2/ethene.inp |
| Fist/regtest-1-2/h2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 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 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 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 | 0.0e+00 | 1.0e+00 | -0.793833783008E+01 | -7.93833783008 | 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 | 0.0e+00 | 1.0e+00 | -0.417322869047E+01 | -4.1732286904700002 | 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 | 0.0e+00 | 1.0e+00 | -0.417322869047E+01 | -4.1732286904700002 | 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 | 0.0e+00 | 1.0e+00 | -0.379512460146E+01 | -3.79512460146 | 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 | 0.0e+00 | 1.0e+00 | -0.110790662421E+01 | -1.10790662421 | 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 | 0.0e+00 | 1.0e+00 | 0.247694666375E-02 | 0.0024769466637500001 | 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 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.000146090953012 | 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 | 0.0e+00 | 1.0e+00 | -0.146091283588E-03 | -0.000146091283588 | 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 | 2.6e-12 | 1.1e+00 | 0.757996144597E-04 | 7.5799614459800001e-05 | 0 | 0.757996144597E-04 | 0.757996144596E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144598E-04 | 0.757996144597E-04 | 0.757996144597E-04 | 0.757996144597E-04 | Fist/regtest-1-2/water_hbonds_dist.inp |
| Fist/regtest-1-2/water_intern.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.326709021725E-02 | 0.0032670902172499999 | 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 | 0.0e+00 | 1.0e+00 | 0.000000342644949 | 3.4264494900000001e-07 | 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 | 0.0e+00 | 3.0e+03 | 0.016349647995117 | 0.016349647995117001 | 0 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | 0.016349647995117 | Fist/regtest-1-3/H+.inp |
| Fist/regtest-1-3/TNF2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0277253995 | -0.027725399500000001 | 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 | 0.0e+00 | 1.0e+00 | -0.0322667243 | -0.032266724300000001 | 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 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.0361509045299999 | 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 | 0.0e+00 | 1.0e+00 | 0.000237442973528 | 0.000237442973528 | 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 | 0.0e+00 | 1.0e+00 | -0.610881161775E+00 | -0.61088116177499996 | 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 | 0.0e+00 | 1.0e+00 | -1.244734914782993 | -1.2447349147829929 | 0 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -1.244734914782993 | -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 | 1.4e-14 | 1.5e+00 | -1.2447346538555231 | -1.2447346538555191 | 0 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855519 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -1.244734653855519 | -1.244734653855524 | -1.244734653855536 | 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 | 3.4e-14 | 5.9e+00 | -1.2459294877174329 | -1.2459294877174469 | 0 | -1.245929487717433 | -1.245929487717433 | -1.245929487717433 | -1.245929487717476 | -1.245929487717476 | -1.245929487717476 | -1.245929487717476 | -1.245929487717433 | -1.245929487717476 | -1.245929487717476 | -1.245929487717433 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717476 | -1.245929487717476 | -1.245929487717433 | -1.245929487717476 | -1.245929487717433 | -1.245929487717405 | -1.245929487717447 | 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 | 2.3e-15 | 1.0e+00 | -0.425959838400946 | -0.42595983840094598 | 0 | -0.425959838400947 | -0.425959838400947 | -0.425959838400947 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400947 | -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 | 0.0e+00 | 1.0e+00 | -1.023163612537030 | -1.02316361253703 | 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 | 5.9e-15 | 3.0e+00 | -1.023163702783028 | -1.023163702783028 | 0 | -1.023163702783028 | -1.023163702783034 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783028 | -1.023163702783034 | -1.023163702783034 | -1.023163702783034 | -1.023163702783034 | -1.023163702783034 | -1.023163702783034 | -1.023163702783034 | -1.023163702783028 | -1.023163702783028 | -1.023163702783034 | -1.023163702783028 | -1.023163702783028 | -1.023163702783029 | -1.023163702783034 | 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 | 3.7e-13 | 5.5e+00 | -1.084720514104845 | -1.0847205141050149 | 0 | -1.084720514104731 | -1.084720514104788 | -1.084720514104731 | -1.084720514105015 | -1.084720514105015 | -1.084720514105015 | -1.084720514105015 | -1.084720514104731 | -1.084720514105015 | -1.084720514105015 | -1.084720514104788 | -1.084720514105129 | -1.084720514105129 | -1.084720514105129 | -1.084720514105129 | -1.084720514105300 | -1.084720514105243 | -1.084720514105015 | -1.084720514105015 | -1.084720514104788 | -1.084720514105015 | -1.084720514104731 | -1.084720514104617 | -1.084720514105129 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448601140084368 | -0.44860114008436802 | 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 | 7.9e-14 | 1.0e+00 | -0.44554830102055099 | -0.44554830102056903 | 0 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -0.445548301020569 | -0.445548301020551 | -0.445548301020534 | Fist/regtest-1-3/multipole_charge.dbg_f_real.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | 11 | 1.0e-14 | 2.2e-15 | 1.0e+00 | -0.448621623307337 | -0.44862162330733701 | 0 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | 9.3e-16 | 1.0e+00 | -15.287642442896628 | -15.287642442896628 | 0 | -15.287642442896628 | -15.287642442896619 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896628 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896619 | -15.287642442896628 | -15.287642442896628 | -15.287642442896619 | -15.287642442896628 | -15.287642442896628 | -15.287642442896642 | -15.287642442896619 | Fist/regtest-1-3/multipole_charge.inp |
| Fist/regtest-1-3/multipole_charge2.inp | 11 | 1.0e-14 | 2.7e-16 | 1.0e+00 | 6.596674009793624 | 6.5966740097936256 | 0 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793627 | 6.596674009793627 | Fist/regtest-1-3/multipole_charge2.inp |
| Fist/regtest-1-3/multipole_charge3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.733060249900690 | 2.73306024990069 | 0 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | 2.733060249900690 | Fist/regtest-1-3/multipole_charge3.inp |
| Fist/regtest-1-3/multipole_charge_check.inp | 11 | 1.0e-14 | 2.8e-15 | 1.0e+00 | -15.287641646632421 | -15.287641646632423 | 0 | -15.287641646632403 | -15.287641646632466 | -15.287641646632421 | -15.287641646632403 | -15.287641646632421 | -15.287641646632423 | -15.287641646632421 | -15.287641646632403 | -15.287641646632403 | -15.287641646632421 | -15.287641646632435 | -15.287641646632435 | -15.287641646632450 | -15.287641646632457 | -15.287641646632466 | -15.287641646632443 | -15.287641646632460 | -15.287641646632425 | -15.287641646632419 | -15.287641646632435 | -15.287641646632403 | -15.287641646632403 | -15.287641646632391 | -15.287641646632435 | Fist/regtest-1-3/multipole_charge_check.inp |
| Fist/regtest-1-3/multipole_charge_dipole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.075070707584016 | -0.075070707584016003 | 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 | 0.0e+00 | 1.0e+00 | -0.075069611498002 | -0.075069611498001995 | 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 | 0.0e+00 | 1.0e+00 | -0.010818588952921 | -0.010818588952921 | 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 | 0.0e+00 | 1.0e+00 | -0.002019442612467 | -0.0020194426124670001 | 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 | 0.0e+00 | 1.0e+00 | -0.001005395772078 | -0.0010053957720779999 | 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 | 8.8e-15 | 1.0e+00 | 0.11389003560341 | 0.11389003560341 | 0 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | 0.113890035603410 | 0.113890035603410 | 0.113890035603410 | 0.113890035603409 | Fist/regtest-1-3/multipole_zero.inp |
| Fist/regtest-1-4/argon_atprop.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.211229963864E+00 | -0.211229963864 | 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 | 0.0e+00 | 1.0e+00 | -1.04640393141 | -1.04640393141 | 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 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.0361509045299999 | 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 | 0.0e+00 | 1.0e+12 | 0.0000000140 | 1.4e-08 | 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 | 2.8e-03 | 2.2e+00 | 3.6300000000000001e-08 | 3.6300000000000001e-08 | 0 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000363 | 0.0000000362 | 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 | 0.0e+00 | 4.0e+11 | 5.1399999999999997e-08 | 5.1399999999999997e-08 | 0 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 0.0000000514 | 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 | 0.0e+00 | 1.0e+00 | 0.0000000017 | 1.6999999999999999e-09 | 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 | 0.0e+00 | 9.0e+00 | 0.045112539846754 | 0.045112539846754 | 0 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 0.045112539846754 | 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 | 4.4e-14 | 2.0e+00 | 0.045112873818485999 | 0.045112873818485999 | 0 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818487 | 0.045112873818487 | 0.045112873818487 | 0.045112873818487 | 0.045112873818487 | 0.045112873818487 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818486 | 0.045112873818484 | 0.045112873818487 | 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 | 2.7e-13 | 1.5e+00 | -2.0682219291060728 | -2.068221929106187 | 0 | -2.068221929106016 | -2.068221929106016 | -2.068221929106016 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106244 | -2.068221929106016 | -2.068221929106187 | -2.068221929106187 | -2.068221929106016 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106244 | -2.068221929106187 | -2.068221929106016 | -2.068221929106187 | -2.068221929106016 | -2.068221929105619 | -2.068221929106187 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 0.0e+00 | 6.0e+11 | 0.0000000326 | 3.2600000000000001e-08 | 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 | 2.6e-15 | 1.0e+00 | -0.386352316921446 | -0.386352316921446 | 0 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921446 | -0.386352316921445 | -0.386352316921446 | Fist/regtest-1-4/multipole_dipole.dbg_f.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | 11 | 1.0e-14 | 7.8e-15 | 1.0e+00 | -0.386351982869722 | -0.386351982869722 | 0 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -0.386351982869722 | -0.386351982869725 | -0.386351982869721 | Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp | 11 | 6.0e-13 | 1.7e-13 | 3.6e+00 | -0.38754686934573401 | -0.387546869345748 | 0 | -0.387546869345726 | -0.387546869345734 | -0.387546869345726 | -0.387546869345762 | -0.387546869345762 | -0.387546869345762 | -0.387546869345762 | -0.387546869345726 | -0.387546869345762 | -0.387546869345762 | -0.387546869345734 | -0.387546869345748 | -0.387546869345748 | -0.387546869345748 | -0.387546869345748 | -0.387546869345748 | -0.387546869345769 | -0.387546869345762 | -0.387546869345762 | -0.387546869345734 | -0.387546869345762 | -0.387546869345726 | -0.387546869345684 | -0.387546869345748 | Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_st.inp | 42 | 1.0e+00 | 0.0e+00 | 1.0e+14 | 0.0000000107 | 1.07e-08 | 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 | 0.0e+00 | 1.0e+00 | -0.964925621204285 | -0.96492562120428504 | 0 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -0.964925621204285 | -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 | 1.9e-14 | 2.1e+00 | -0.964925621217121 | -0.964925621217121 | 0 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217121 | -0.964925621217139 | -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 | 4.4e-13 | 2.3e+00 | -1.0264752856214729 | -1.026475285621586 | 0 | -1.026475285621473 | -1.026475285621473 | -1.026475285621473 | -1.026475285621643 | -1.026475285621643 | -1.026475285621586 | -1.026475285621643 | -1.026475285621473 | -1.026475285621586 | -1.026475285621586 | -1.026475285621473 | -1.026475285621586 | -1.026475285621586 | -1.026475285621586 | -1.026475285621643 | -1.026475285621700 | -1.026475285621757 | -1.026475285621643 | -1.026475285621586 | -1.026475285621473 | -1.026475285621586 | -1.026475285621473 | -1.026475285621132 | -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 | 0.0e+00 | 7.0e+11 | 5.7900000000000002e-08 | 5.7900000000000002e-08 | 0 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 0.0000000579 | 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 | 0.0e+00 | 1.0e+00 | 0.375664704477E-02 | 0.0037566470447699999 | 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 | 0.0e+00 | 5.0e+02 | 0.375555760821E-02 | 0.0037555576082099998 | 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 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.00374760458659 | 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 | 2.5e-12 | 2.0e+00 | -0.00039643674836100002 | -0.00039643674836100002 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-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 | 2.5e-12 | 4.0e+00 | -0.396497432806E-03 | -0.00039649743280699998 | 0 | -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 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | Fist/regtest-1-4/water_charge_array_ewald.inp |
| Fist/regtest-1-4/water_charge_array_pme.inp | 2 | 5.0e-12 | 2.5e-12 | 2.0e+00 | -0.00039643668510199999 | -0.00039643668510199999 | 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 | -0.396436685102E-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 | Fist/regtest-1-4/water_charge_array_pme.inp |
| Fist/regtest-1-4/water_charge_no_array.inp | 2 | 5.0e-12 | 2.5e-12 | 2.0e+00 | -0.00039643674836100002 | -0.00039643674836100002 | 0 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748362E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748361E-03 | -0.396436748360E-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 | 2.5e-12 | 2.0e+00 | -0.00039649743280699998 | -0.00039649743280699998 | 0 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | Fist/regtest-1-4/water_charge_no_array_ewald.inp |
| Fist/regtest-1-4/water_charge_no_array_pme.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643668510199999 | -0.00039643668510199999 | 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 | -0.396436685102E-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 | -0.396436685102E-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 | 0.0e+00 | 7.0e+02 | -0.287254064957E+00 | -0.28725406495700001 | 0 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+00 | -0.287254064957E+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 | 0.0e+00 | 2.0e+03 | -0.286918916536E+00 | -0.28691891653599999 | 0 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+00 | -0.286918916536E+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 | 0.0e+00 | 5.0e+03 | -0.283975150003 | -0.283975150003 | 0 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+00 | -0.283975150003E+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 | 0.0e+00 | 1.0e+00 | -0.189300330270E-03 | -0.00018930033027000001 | 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 | 0.0e+00 | 1.0e+00 | -0.281894421237E-03 | -0.00028189442123700002 | 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 | 0.0e+00 | 1.0e+00 | -0.187969911467E-03 | -0.00018796991146700001 | 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 | 0.0e+00 | 1.0e+00 | -0.146982914564E+02 | -14.6982914564 | 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 | 0.0e+00 | 1.0e+00 | -0.148068455776E+02 | -14.806845577600001 | 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 | 0.0e+00 | 1.0e+00 | -0.147676373113E+02 | -14.7676373113 | 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 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.110355972496 | 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 | 0.0e+00 | 1.0e+00 | 0.239548069118E-01 | 0.023954806911799999 | 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 | 3.4e-11 | 5.9e+00 | 0.0064611945330999999 | 0.0064611945329400003 | 0 | 0.646119453310E-02 | 0.646119453297E-02 | 0.646119453310E-02 | 0.646119453293E-02 | 0.646119453293E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453308E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453316E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453300E-02 | 0.646119453294E-02 | 0.646119453308E-02 | 0.646119453296E-02 | 0.646119453294E-02 | Fist/regtest-10/nh3-meta-2.inp |
| Fist/regtest-10/nh3-meta-3.inp | 2 | 8.0e-12 | 3.9e-12 | 2.1e+00 | 0.256487807803E-02 | 0.00256487807803 | 0 | 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 | 0.256487807803E-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 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | Fist/regtest-10/nh3-meta-3.inp |
| Fist/regtest-10/nh3-meta-4.inp | 2 | 1.0e-11 | 6.5e-12 | 1.5e+00 | 0.015294452581499999 | 0.015294452581399999 | 0 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-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 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525814E-01 | 0.152944525814E-01 | Fist/regtest-10/nh3-meta-4.inp |
| Fist/regtest-10/water_2_angvel_zero_000.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.419276310080E-02 | 0.0041927631007999998 | 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 | 0.0e+00 | 1.0e+00 | 0.434526284501E-02 | 0.0043452628450100002 | 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 | 0.0e+00 | 1.0e+00 | 0.654998307196E-03 | 0.00065499830719600003 | 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 | 0.0e+00 | 1.0e+00 | -0.609208076083E+00 | -0.60920807608299998 | 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 | 0.0e+00 | 1.0e+00 | -0.532133592588E+00 | -0.53213359258799997 | 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 | 0.0e+00 | 1.0e+00 | -0.500113893497E+00 | -0.50011389349699997 | 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 | 0.0e+00 | 1.0e+00 | -0.509272888286E+00 | -0.50927288828600004 | 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 | 0.0e+00 | 1.0e+00 | -0.458244617541E+00 | -0.45824461754099999 | 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 | 0.0e+00 | 1.0e+00 | -0.505086327342E+00 | -0.50508632734199999 | 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 | 0.0e+00 | 1.0e+00 | -0.448996689945E+00 | -0.44899668994500003 | 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 | 0.0e+00 | 1.0e+00 | -0.505086327342E+00 | -0.50508632734199999 | 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 | 0.0e+00 | 1.0e+00 | -0.492823650978E+00 | -0.49282365097800002 | 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 | 0.0e+00 | 1.0e+00 | -0.495791635301E+00 | -0.49579163530100001 | 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 | 0.0e+00 | 1.0e+00 | -0.494111874054E+00 | -0.49411187405399998 | 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 | 0.0e+00 | 1.0e+00 | -0.484511068410E+00 | -0.48451106841000002 | 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 | 0.0e+00 | 1.0e+00 | -0.470407397710E+00 | -0.47040739771000001 | 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 | 4.6e-12 | 2.2e+00 | -0.215250233163E-04 | -2.15250233163e-05 | 0 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | Fist/regtest-12/H2O-constr_1_ext.inp |
| Fist/regtest-12/H2O-fixd-rest-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.113616767819E-02 | 0.00113616767819 | 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 | 0.0e+00 | 1.0e+00 | 0.270339895452E-02 | 0.00270339895452 | 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 | 0.0e+00 | 1.0e+00 | 0.302410439733E-02 | 0.0030241043973300002 | 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 | 0.0e+00 | 1.0e+00 | 0.302410439733E-02 | 0.0030241043973300002 | 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 | 0.0e+00 | 1.0e+00 | 0.549027732099E-02 | 0.0054902773209900002 | 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 | 0.0e+00 | 1.0e+00 | -0.468442186412E+01 | -4.6844218641199999 | 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 | 0.0e+00 | 1.0e+00 | -0.463709905128E+01 | -4.6370990512799999 | 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 | 0.0e+00 | 1.0e+00 | -0.463709905128E+01 | -4.6370990512799999 | 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 | 0.0e+00 | 1.0e+00 | -0.484120270229E+01 | -4.8412027022900004 | 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 | 0.0e+00 | 1.0e+00 | -0.506501402353E+01 | -5.0650140235299999 | 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 | 0.0e+00 | 1.0e+00 | -4.9278652447 | -4.9278652447000004 | 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 | 2.7e-07 | 7.4e+02 | -0.1961397953 | -0.1961397973 | 0 | -0.1961397977 | -0.1961398148 | -0.1961397957 | -0.1961397840 | -0.1961397822 | -0.1961397893 | -0.1961397918 | -0.1961398015 | -0.1961398034 | -0.1961398069 | -0.1961397973 | -0.1961397945 | -0.1961398005 | -0.1961398501 | -0.1961397966 | -0.1961398092 | -0.1961398260 | -0.1961397584 | -0.1961398016 | -0.1961398140 | -0.1961398034 | -0.1961397747 | -0.1961397926 | -0.1961397706 | Fist/regtest-12/argon_opt_cell.inp |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | 1.6e-05 | 5.1e+00 | -0.19517552769999999 | -0.1951725289 | 0 | -0.1951723943 | -0.1951724348 | -0.1951755532 | -0.1951755531 | -0.1951755512 | -0.1951755498 | -0.1951755503 | -0.1951724696 | -0.1951724303 | -0.1951724634 | -0.1951723791 | -0.1951723743 | -0.1951724246 | -0.1951726310 | -0.1951723701 | -0.1951729054 | -0.1951725391 | -0.1951755604 | -0.1951724108 | -0.1951725289 | -0.1951724303 | -0.1951755674 | -0.1951723595 | -0.1951755625 | Fist/regtest-12/argon_opt_cell_ks.inp |
| Fist/regtest-12/argon_opt_cell_md.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1617110873 | 0.1617110873 | 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 | 0.0e+00 | 1.0e+00 | 0.163326996014E-02 | 0.00163326996014 | 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 | 0.0e+00 | 1.0e+00 | -0.321706670827E+00 | -0.321706670827 | 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 | 0.0e+00 | 1.0e+00 | 0.168535489010E-02 | 0.0016853548901 | 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 | 0.0e+00 | 1.0e+00 | 0.000337730329915 | 0.000337730329915 | 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 | 4.5e-12 | 1.8e+02 | 0.0044422066059699996 | 0.0044422066059699996 | 0 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660599E-02 | 0.444220660599E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660597E-02 | 0.444220660599E-02 | 0.444220660597E-02 | Fist/regtest-12/ethene_colv3.inp |
| Fist/regtest-12/interface.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.582242994901E+00 | -0.58224299490099996 | 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 | 0.0e+00 | 1.0e+00 | 0.433855168086E+00 | 0.433855168086 | 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 | 0.0e+00 | 1.0e+00 | 0.1229559807 | 0.12295598069999999 | 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 | 0.0e+00 | 1.0e+00 | 0.0119785072 | 0.0119785072 | 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 | 0.0e+00 | 1.0e+00 | 0.0000039863 | 3.9863000000000003e-06 | 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 | 0.0e+00 | 1.0e+00 | -0.448911308961E+00 | -0.44891130896100001 | 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 | 0.0e+00 | 1.0e+00 | -0.614486476805E+00 | -0.61448647680500001 | 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 | 0.0e+00 | 1.0e+00 | -0.551955955308E+00 | -0.55195595530800001 | 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 | 0.0e+00 | 1.0e+00 | -0.558215902527E+00 | -0.55821590252700004 | 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 | 0.0e+00 | 1.0e+00 | -0.546765909699E+00 | -0.54676590969899996 | 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 | 0.0e+00 | 1.0e+00 | -0.558873806830E+00 | -0.55887380682999999 | 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 | 0.0e+00 | 1.0e+00 | -0.448319509376E+00 | -0.44831950937600001 | 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 | 3.2e-09 | 1.3e+00 | -1.68009364663 | -1.6800936466 | 0 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009365195E+01 | -0.168009365195E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364820E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364820E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364820E+01 | -0.168009364660E+01 | -0.168009364820E+01 | -0.168009364973E+01 | -0.168009364660E+01 | Fist/regtest-12/nptf_ortho.inp |
| Fist/regtest-12/nptf_ortho_screen.inp | 2 | 8.0e-09 | 3.3e-09 | 2.4e+00 | -1.68087079556 | -1.6808707952299999 | 0 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087079778E+01 | -0.168087080078E+01 | -0.168087080078E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079778E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079778E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079778E+01 | -0.168087079523E+01 | -0.168087079778E+01 | -0.168087079968E+01 | -0.168087079523E+01 | Fist/regtest-12/nptf_ortho_screen.inp |
| Fist/regtest-12/test_pair.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.138093943980071 | -0.13809394398007099 | 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 | 0.0e+00 | 1.0e+00 | 3.217393655177664 | 3.2173936551776641 | 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 | 0.0e+00 | 1.0e+00 | 2.580760859555949 | 2.5807608595559488 | 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 | 0.0e+00 | 1.0e+00 | -0.153983716098E-01 | -0.0153983716098 | 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 | 0.0e+00 | 1.0e+00 | -0.306067373566E-01 | -0.030606737356600001 | 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 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.000146090953012 | 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 | 1.4e-12 | 2.1e+00 | 0.705966204146E-03 | 0.00070596620414499999 | 0 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204145E-03 | 0.705966204146E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204146E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204146E-03 | 0.705966204145E-03 | 0.705966204146E-03 | 0.705966204146E-03 | 0.705966204145E-03 | Fist/regtest-12/water_3_dist_2_restr.inp |
| Fist/regtest-12/water_3_dist_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.125671951245E-02 | 0.0012567195124500001 | 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 | 0.0e+00 | 6.0e+02 | 0.313590831335E-02 | 0.0031359083133500002 | 0 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | 0.313590831335E-02 | Fist/regtest-12/water_3_dist_inter.inp |
| Fist/regtest-12/water_3_dist_inter2.inp | 2 | 1.0e-11 | 6.6e-12 | 1.5e+00 | -0.00015041643107799999 | -0.00015041643107799999 | 0 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431078E-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 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431077E-03 | -0.150416431077E-03 | Fist/regtest-12/water_3_dist_inter2.inp |
| Fist/regtest-12/water_3_dist_mix.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.237036295788E-02 | 0.0023703629578800001 | 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 | 6.9e-12 | 1.0e+00 | -0.145189973904E-03 | -0.000145189973904 | 0 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973904E-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 | 0.0e+00 | 1.0e+00 | 0.385661810330E-02 | 0.0038566181033000001 | 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 | 0.0e+00 | 1.0e+00 | -0.151680542408E-03 | -0.00015168054240800001 | 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 | 0.0e+00 | 1.0e+00 | 0.113447756830E-02 | 0.0011344775683 | 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 | 9.5e-10 | 2.1e+00 | -6.4367113013499999 | -6.43671130284 | 0 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130135E+01 | -0.643671130873E+01 | -0.643671130873E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130135E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130135E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130135E+01 | -0.643671130284E+01 | -0.643671130135E+01 | -0.643671130898E+01 | -0.643671130284E+01 | Fist/regtest-12/water_massive.inp |
| Fist/regtest-13/H2O2_auto_excl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.344430914415782 | 1.344430914415782 | 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 | 0.0e+00 | 1.0e+00 | 1.351188670996930 | 1.3511886709969301 | 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 | 0.0e+00 | 1.0e+00 | -0.323317211983553 | -0.32331721198355301 | 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 | 0.0e+00 | 1.0e+00 | 0.036554090374405 | 0.036554090374404997 | 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 | 0.0e+00 | 1.0e+00 | 0.050504879801888 | 0.050504879801888003 | 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 | 0.0e+00 | 1.0e+00 | 0.005020140884419 | 0.005020140884419 | 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 | 0.0e+00 | 1.0e+00 | -0.105177118522E+02 | -10.5177118522 | 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 | 0.0e+00 | 1.0e+00 | -2.7222286209 | -2.7222286209000002 | 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 | 0.0e+00 | 1.0e+00 | 0.005020140884419 | 0.005020140884419 | 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 | 0.0e+00 | 1.0e+00 | -3.230293212724743 | -3.2302932127247428 | 0 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | Fist/regtest-14/11_exvdw_11_exei.inp |
| Fist/regtest-14/11_exvdw_12_exei.inp | 11 | 1.0e-14 | 6.3e-16 | 1.0e+00 | 1.750198649929873 | 1.7501986499298741 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | Fist/regtest-14/11_exvdw_12_exei.inp |
| Fist/regtest-14/12_exvdw_12_exei.inp | 11 | 1.0e-14 | 6.8e-16 | 1.0e+00 | 1.313453412771051 | 1.313453412771052 | 0 | 1.313453412771051 | 1.313453412771051 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771051 | 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 | 0.0e+00 | 1.0e+00 | -3.667038449883563 | -3.6670384498835631 | 0 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | 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 | 0.0e+00 | 1.0e+00 | -3.667038449883563 | -3.6670384498835631 | 0 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | -3.667038449883563 | 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 | 6.3e-16 | 1.0e+00 | 1.750198649929873 | 1.7501986499298741 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 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 | 6.3e-16 | 1.0e+00 | 1.750198649929873 | 1.7501986499298741 | 0 | 1.750198649929873 | 1.750198649929873 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 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 | 0.0e+00 | 1.0e+00 | -3.230293212724743 | -3.2302932127247428 | 0 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -3.230293212724743 | -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 | 0.0e+00 | 1.0e+00 | 0.015367750775911 | 0.015367750775911 | 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 | 0.0e+00 | 1.0e+00 | -0.170032262039E+00 | -0.17003226203899999 | 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 | 0.0e+00 | 1.0e+00 | -0.178882251343E+00 | -0.17888225134300001 | 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 | 5.9e-12 | 3.4e+00 | -0.170320310331E+00 | -0.17032031033200001 | 0 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310331E+00 | -0.170320310331E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310333E+00 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310333E+00 | Fist/regtest-14/argon-gle_r.inp |
| Fist/regtest-14/argon-nose.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.169562375558E+00 | -0.16956237555799999 | 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 | 0.0e+00 | 1.0e+00 | -0.174623742212E+00 | -0.174623742212 | 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 | 0.0e+00 | 1.0e+00 | -0.911636536623E-06 | -9.11636536623e-07 | 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 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464718898297 | 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 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464718898297 | 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 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464718898297 | 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 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464718898297 | 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 | 0.0e+00 | 1.0e+00 | 0.734695738723E+00 | 0.73469573872299998 | 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 | 0.0e+00 | 1.0e+00 | 3.691532536434223 | 3.6915325364342229 | 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 | 0.0e+00 | 1.0e+00 | 0.003534941656640 | 0.00353494165664 | 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 | 1.0e-15 | 1.0e+00 | 17.200199874623529 | 17.200199874623529 | 0 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623515 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623518 | 17.200199874623515 | Fist/regtest-15/fixed_points.inp |
| Fist/regtest-15/metadyn1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.465672945738E-02 | -0.0046567294573800003 | 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 | 0.0e+00 | 1.0e+00 | -0.146726946152E-02 | -0.0014672694615199999 | 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 | 0.0e+00 | 1.0e+00 | -0.465541396806E-02 | -0.00465541396806 | 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 | 0.0e+00 | 1.0e+00 | -0.466434098306E-02 | -0.00466434098306 | 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 | 0.0e+00 | 1.0e+00 | 0.260815657919E-02 | 0.0026081565791900001 | 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 | 0.0e+00 | 1.0e+03 | -0.000190599068492 | -0.000190599068492 | 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 | 0.0e+00 | 1.0e+00 | -0.339349055640E-03 | -0.00033934905564000001 | 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 | 0.0e+00 | 1.0e+00 | 0.980940093151E-02 | 0.0098094009315100004 | 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 | 5.8e-11 | 3.4e+00 | -0.0075284445289499997 | -0.00752844452889 | 0 | -0.752844452914E-02 | -0.752844452933E-02 | -0.752844452927E-02 | -0.752844452864E-02 | -0.752844452876E-02 | -0.752844452890E-02 | -0.752844452875E-02 | -0.752844452888E-02 | -0.752844452893E-02 | -0.752844452853E-02 | -0.752844452891E-02 | -0.752844452873E-02 | -0.752844452882E-02 | -0.752844452899E-02 | -0.752844452872E-02 | -0.752844452919E-02 | -0.752844452892E-02 | -0.752844452869E-02 | -0.752844452909E-02 | -0.752844452904E-02 | -0.752844452893E-02 | -0.752844452880E-02 | -0.752844452889E-02 | -0.752844452871E-02 | Fist/regtest-15/mtd_test0.inp |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | 2.3e-10 | 3.5e+00 | -0.0087614863493099999 | -0.0087614863494900001 | 0 | -0.876148634838E-02 | -0.876148634894E-02 | -0.876148634767E-02 | -0.876148635148E-02 | -0.876148635114E-02 | -0.876148635038E-02 | -0.876148635114E-02 | -0.876148634878E-02 | -0.876148635094E-02 | -0.876148634949E-02 | -0.876148634838E-02 | -0.876148634860E-02 | -0.876148635044E-02 | -0.876148634884E-02 | -0.876148634932E-02 | -0.876148634941E-02 | -0.876148635056E-02 | -0.876148634942E-02 | -0.876148635009E-02 | -0.876148634765E-02 | -0.876148635094E-02 | -0.876148634899E-02 | -0.876148635026E-02 | -0.876148634999E-02 | Fist/regtest-15/mtd_test0_cuthill.inp |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | 7.1e-12 | 1.4e+00 | -0.0098079474489199993 | -0.0098079474489100003 | 0 | -0.980794744895E-02 | -0.980794744890E-02 | -0.980794744890E-02 | -0.980794744898E-02 | -0.980794744890E-02 | -0.980794744888E-02 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744890E-02 | -0.980794744891E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744889E-02 | -0.980794744894E-02 | -0.980794744895E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744893E-02 | -0.980794744891E-02 | -0.980794744890E-02 | -0.980794744892E-02 | -0.980794744889E-02 | -0.980794744890E-02 | Fist/regtest-15/mtd_test0_cuthillslow.inp |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | 3.6e-12 | 2.8e+00 | -0.827793953456E-02 | -0.0082779395345499995 | 0 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953457E-02 | Fist/regtest-15/mtd_test0_hill.inp |
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | 4.1e-12 | 2.4e+00 | -0.0097527193334199999 | -0.0097527193334199999 | 0 | -0.975271933340E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933346E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933341E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933341E-02 | -0.975271933343E-02 | -0.975271933343E-02 | Fist/regtest-15/mtd_test0_hillslow.inp |
| Fist/regtest-2/H2O-32_NPT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.614523994245E+00 | -0.61452399424500004 | 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 | 0.0e+00 | 1.0e+00 | -0.597314905695E+00 | -0.59731490569500001 | 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 | 0.0e+00 | 1.0e+00 | -0.588376552563E+00 | -0.58837655256300003 | 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 | 0.0e+00 | 1.0e+00 | -0.601709162862E+00 | -0.60170916286200005 | 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 | 0.0e+00 | 1.0e+00 | -0.617383381810E+00 | -0.61738338180999996 | 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 | 0.0e+00 | 1.0e+00 | -0.614523994245E+00 | -0.61452399424500004 | 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 | 0.0e+00 | 1.0e+00 | -0.611544181350E+00 | -0.61154418134999999 | 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 | 0.0e+00 | 1.0e+00 | -0.611545021294E+00 | -0.61154502129400001 | 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 | 0.0e+00 | 1.0e+00 | -0.605273198468E+00 | -0.60527319846799998 | 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 | 0.0e+00 | 1.0e+00 | -0.624623885392E+00 | -0.62462388539199998 | 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 | 1.2e-12 | 4.0e+00 | -8.0220274432699995E-05 | -8.0220274432600005e-05 | 0 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744327E-04 | Fist/regtest-2/H2O-32_SPME_fixed_clv.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.452324222648E-02 | -0.0045232422264799999 | 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 | 0.0e+00 | 1.0e+00 | -0.629346529701E+00 | -0.62934652970100002 | 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 | 0.0e+00 | 1.0e+00 | -0.600749554011E+00 | -0.60074955401100005 | 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 | 1.7e-12 | 1.8e+00 | -0.58993480332299997 | -0.58993480332299997 | 0 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803323E+00 | -0.589934803324E+00 | Fist/regtest-2/H2O-32_SPME_res_2.inp |
| Fist/regtest-2/H2O-32_SPME_res_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.595881653299E+00 | -0.595881653299 | 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 | 0.0e+00 | 1.0e+00 | -0.608953026888E+00 | -0.60895302688800002 | 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 | 0.0e+00 | 1.0e+00 | -0.611543935804E+00 | -0.61154393580400002 | 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 | 2.7e-03 | 1.5e+00 | 1.9802000000000001e-06 | 1.9784e-06 | 0 | 0.0000019781 | 0.0000019826 | 0.0000019781 | 0.0000019783 | 0.0000019784 | 0.0000019781 | 0.0000019779 | 0.0000019781 | 0.0000019780 | 0.0000019779 | 0.0000019818 | 0.0000019824 | 0.0000019831 | 0.0000019837 | 0.0000019835 | 0.0000019827 | 0.0000019829 | 0.0000019782 | 0.0000019779 | 0.0000019818 | 0.0000019780 | 0.0000019781 | 0.0000019799 | 0.0000019824 | Fist/regtest-2/H2O-ST_debug.inp |
| Fist/regtest-2/H2O_cs_intra_debug.inp | 82 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.00000157 | 1.57e-06 | 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 | 0.0e+00 | 1.0e+00 | -0.917699614533378 | -0.91769961453337801 | 0 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | Fist/regtest-2/H2O_cs_intra_geo_opt.inp |
| Fist/regtest-2/nacl_wat.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.911029622425E+01 | -9.1102962242499999 | 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 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.942150433 | 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 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.942150433 | 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 | 2.3e-10 | 4.3e+00 | -7.7442661855899999 | -7.74426618721 | 0 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618540E+01 | -0.774426618540E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618559E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618559E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618559E+01 | -0.774426618721E+01 | -0.774426618559E+01 | -0.774426618698E+01 | -0.774426618721E+01 | Fist/regtest-2/water_IPBV.inp |
| Fist/regtest-2/water_IPBV_flex.inp | 2 | 9.0e-10 | 4.0e-10 | 2.3e+00 | -6.42809999235 | -6.4280999946400001 | 0 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999568E+01 | -0.642809999568E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999235E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999235E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999235E+01 | -0.642809999464E+01 | -0.642809999235E+01 | -0.642809999719E+01 | -0.642809999464E+01 | Fist/regtest-2/water_IPBV_flex.inp |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | 4.6e-06 | 1.1e+03 | -0.3582893449 | -0.3565450054 | 0 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565462798 | -0.3565462798 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565450054 | -0.3565466437 | -0.3565438606 | -0.3565450054 | Fist/regtest-3/2d_pot.inp |
| Fist/regtest-3/NaCl-H2O.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.848001875280E+01 | -8.4800187527999995 | 0 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | -0.848001875280E+01 | Fist/regtest-3/NaCl-H2O.inp |
| Fist/regtest-3/NaCl.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.754271873807E+02 | -75.427187380700005 | 0 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | -0.754271873807E+02 | Fist/regtest-3/NaCl.inp |
| Fist/regtest-3/ace_ala_nme-ambconn.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1185300850 | -0.11853008499999999 | 0 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | -0.1185300850 | Fist/regtest-3/ace_ala_nme-ambconn.inp |
| Fist/regtest-3/ace_ala_nme-amber.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1257394724 | -0.1257394724 | 0 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | -0.1257394724 | Fist/regtest-3/ace_ala_nme-amber.inp |
| Fist/regtest-3/ace_ala_nme.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1185300854 | -0.1185300854 | 0 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | Fist/regtest-3/ace_ala_nme.inp |
| Fist/regtest-3/agpt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.292077327941E+01 | -2.9207732794100001 | 0 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | -0.292077327941E+01 | Fist/regtest-3/agpt.inp |
| Fist/regtest-3/al2o3-res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281518554272E+03 | -281.51855427200002 | 0 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | -0.281518554272E+03 | Fist/regtest-3/al2o3-res.inp |
| Fist/regtest-3/al2o3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281494799779E+03 | -281.494799779 | 0 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | -0.281494799779E+03 | Fist/regtest-3/al2o3.inp |
| Fist/regtest-3/argon.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0001787063 | -0.00017870629999999999 | 0 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | Fist/regtest-3/argon.inp |
| Fist/regtest-3/cu_eam_0.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.165412608009751 | 0.16541260800975099 | 0 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | 0.165412608009751 | Fist/regtest-3/cu_eam_0.inp |
| Fist/regtest-3/cu_eam_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.409714991820E+01 | -4.0971499182000004 | 0 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | -0.409714991820E+01 | Fist/regtest-3/cu_eam_1.inp |
| Fist/regtest-3/cu_eam_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.409677836585E+01 | -4.0967783658499997 | 0 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | -0.409677836585E+01 | Fist/regtest-3/cu_eam_2.inp |
| Fist/regtest-3/cu_eam_3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.089118611086518 | -0.089118611086518001 | 0 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | -0.089118611086518 | Fist/regtest-3/cu_eam_3.inp |
| Fist/regtest-3/fli_nopol_small1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.935980450547099 | 2.935980450547099 | 0 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | 2.935980450547099 | Fist/regtest-3/fli_nopol_small1.inp |
| Fist/regtest-3/fli_nopol_small2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.008731955712438 | 0.0087319557124380005 | 0 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | 0.008731955712438 | Fist/regtest-3/fli_nopol_small2.inp |
| Fist/regtest-3/fli_nopol_small3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000003641354401 | 3.6413544010000001e-06 | 0 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | 0.000003641354401 | Fist/regtest-3/fli_nopol_small3.inp |
| Fist/regtest-3/flibe_nopol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.112600280917E-01 | 0.0112600280917 | 0 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | 0.112600280917E-01 | Fist/regtest-3/flibe_nopol.inp |
| Fist/regtest-3/nh3_4x6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609069034682E+00 | -0.60906903468200002 | 0 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | -0.609069034682E+00 | Fist/regtest-3/nh3_4x6.inp |
| Fist/regtest-3/nh3_4x6_npt.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.612567635316 | -0.612567635316 | 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 | -0.612567635316E+00 | Fist/regtest-3/nh3_4x6_npt.inp |
| Fist/regtest-3/nh3_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609068776607E+00 | -0.60906877660699998 | 0 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | -0.609068776607E+00 | Fist/regtest-3/nh3_dist.inp |
| Fist/regtest-3/nh3_dist_npt.inp | 2 | 3.0e-12 | 1.6e-12 | 1.8e+00 | -0.61256754941299996 | -0.61256754941299996 | 0 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549413E+00 | -0.612567549412E+00 | Fist/regtest-3/nh3_dist_npt.inp |
| Fist/regtest-3/silicon_cluster.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.0002460043 | -14.000246004299999 | 0 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | -14.0002460043 | Fist/regtest-3/silicon_cluster.inp |
| Fist/regtest-3/silicon_cluster_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.141634971034E+02 | -14.163497103399999 | 0 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | -0.141634971034E+02 | Fist/regtest-3/silicon_cluster_2.inp |
| Fist/regtest-3/silicon_cluster_3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5034022524 | -14.503402252400001 | 0 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | -14.5034022524 | Fist/regtest-3/silicon_cluster_3.inp |
| Fist/regtest-3/silicon_cluster_4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5520435455 | -14.5520435455 | 0 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | -14.5520435455 | Fist/regtest-3/silicon_cluster_4.inp |
| Fist/regtest-3/silicon_cluster_5.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5662767168 | -14.566276716799999 | 0 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | -14.5662767168 | Fist/regtest-3/silicon_cluster_5.inp |
| Fist/regtest-3/silicon_cluster_6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145636857875E+02 | -14.563685787500001 | 0 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | -0.145636857875E+02 | Fist/regtest-3/silicon_cluster_6.inp |
| Fist/regtest-3/water_2_TS.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0007023080 | -0.00070230800000000001 | 0 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | -0.0007023080 | Fist/regtest-3/water_2_TS.inp |
| Fist/regtest-3/water_2_TS_CG.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0034700359 | -0.0034700359000000001 | 0 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | Fist/regtest-3/water_2_TS_CG.inp |
| Fist/regtest-4/H2O-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-1.inp | |
| Fist/regtest-4/H2O-2-mul0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-mul0.inp | |
| Fist/regtest-4/H2O-2-multi-pw.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi-pw.inp | |
| Fist/regtest-4/H2O-2-multi.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-multi.inp | |
| Fist/regtest-4/H2O-2-ovwr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.00017075471277700001 | 0 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | -0.170754712777E-03 | Fist/regtest-4/H2O-2-ovwr.inp | |
| Fist/regtest-4/H2O-32_SPME_fp.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.573500908078E+00 | -0.57350090807800003 | 0 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | -0.573500908078E+00 | Fist/regtest-4/H2O-32_SPME_fp.inp | |
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 3.0e-02 | 1.0e+00 | 0.00104137484729 | 0.0010311781176199999 | 0 | 0.104312613924E-02 | 0.104312613924E-02 | 0.104312613924E-02 | 0.101790434233E-02 | 0.101790434233E-02 | 0.106173888277E-02 | 0.103117811762E-02 | 0.104312613924E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.104312613924E-02 | 0.104902138757E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103330417345E-02 | 0.103117811762E-02 | 0.104348759338E-02 | 0.103117811762E-02 | 0.104312613924E-02 | 0.104902138757E-02 | Fist/regtest-4/H2O-meta-combine.inp | |
| Fist/regtest-4/H2O-restraint.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.160734238008E-02 | 0.0016073423800799999 | 0 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | 0.160734238008E-02 | Fist/regtest-4/H2O-restraint.inp | |
| Fist/regtest-4/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.200251478411E-03 | 0.000200251478411 | 0 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | 0.200251478411E-03 | Fist/regtest-4/H2O-restraint_2.inp | |
| Fist/regtest-4/H2O-restraint_2r.inp | 2 | 9.0e-12 | 4.3e-12 | 2.1e+00 | 0.232271778520E-03 | 0.00023227177852 | 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 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | Fist/regtest-4/H2O-restraint_2r.inp | |
| Fist/regtest-4/H2O-restraint_3x3.inp | 2 | 3.0e-12 | 1.3e-12 | 2.3e+00 | 0.769155421056E-03 | 0.00076915542105499999 | 0 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421056E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421056E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421056E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421055E-03 | 0.769155421056E-03 | 0.769155421055E-03 | 0.769155421056E-03 | 0.769155421055E-03 | Fist/regtest-4/H2O-restraint_3x3.inp | |
| Fist/regtest-4/acn.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.188181595734E+00 | -0.18818159573400001 | 0 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | -0.188181595734E+00 | Fist/regtest-4/acn.inp | |
| Fist/regtest-4/acn_respa.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.161228239673E+00 | -0.16122823967300001 | 0 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | -0.161228239673E+00 | Fist/regtest-4/acn_respa.inp | |
| Fist/regtest-4/cycbut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.146699955633E+00 | 0.14669995563300001 | 0 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | 0.146699955633E+00 | Fist/regtest-4/cycbut.inp | |
| Fist/regtest-4/cyhex.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.334467445119E-01 | 0.033446744511900002 | 0 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | 0.334467445119E-01 | Fist/regtest-4/cyhex.inp | |
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 4.0e-12 | 3.7e-12 | 1.1e+00 | 0.00080042617086399995 | 0.00080042617086399995 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | 0.800426170861E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | Fist/regtest-4/ethene-ck-restraint.inp | |
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 4.0e-12 | 3.7e-12 | 1.1e+00 | 0.00080042617086399995 | 0.00080042617086399995 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170861E-03 | 0.800426170861E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | Fist/regtest-4/ethene-no-restraint.inp | |
| Fist/regtest-4/ethene-restraint.inp | 2 | 1.0e-10 | 6.1e-12 | 1.6e+01 | 0.00081393113312400005 | 0.00081393113312400005 | 0 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133119E-03 | 0.813931133119E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | Fist/regtest-4/ethene-restraint.inp | |
| Fist/regtest-4/ethene-restraint2.inp | 2 | 1.0e-10 | 6.1e-12 | 1.6e+01 | 0.813931133125E-03 | 0.00081393113312500001 | 0 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133120E-03 | 0.813931133120E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | Fist/regtest-4/ethene-restraint2.inp | |
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 3.1e-11 | 2.6e+01 | 0.0064638931085700003 | 0.0064638931085700003 | 0 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310837E-02 | 0.646389310837E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | 0.646389310857E-02 | Fist/regtest-4/ethene_colv0.inp | |
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 3.1e-11 | 2.6e+01 | 0.0064656266809200004 | 0.0064656266809200004 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668072E-02 | 0.646562668072E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | Fist/regtest-4/ethene_colv1.inp | |
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 3.2e-11 | 2.2e+01 | 0.0124972876295 | 0.0124972876295 | 0 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876291E-01 | 0.124972876291E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | 0.124972876295E-01 | Fist/regtest-4/ethene_colv1_growth.inp | |
| Fist/regtest-4/ethene_colv1_growth_lim.inp | 2 | 8.0e-10 | 3.4e-11 | 2.3e+01 | 0.0087716206527799993 | 0.0087716206527799993 | 0 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065248E-02 | 0.877162065248E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | 0.877162065278E-02 | Fist/regtest-4/ethene_colv1_growth_lim.inp | |
| Fist/regtest-4/ethene_colv1_npt.inp | 2 | 4.0e-09 | 7.0e-11 | 5.7e+01 | 0.00171895688846 | 0.00171895688846 | 0 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688834E-02 | 0.171895688834E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | 0.171895688846E-02 | Fist/regtest-4/ethene_colv1_npt.inp | |
| Fist/regtest-4/ethene_colv2.inp | 2 | 3.0e-10 | 1.7e-11 | 1.8e+01 | 0.017674386846599999 | 0.017674386847000002 | 0 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868467E-01 | 0.176743868467E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | Fist/regtest-4/ethene_colv2.inp | |
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 8.7e-11 | 3.5e+01 | 0.0039278397253399997 | 0.0039278397253399997 | 0 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972500E-02 | 0.392783972500E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | 0.392783972534E-02 | Fist/regtest-4/ethene_colv2_npt.inp | |
| Fist/regtest-4/gly_amber.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.734794690516E-02 | -0.0073479469051600001 | 0 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | -0.734794690516E-02 | Fist/regtest-4/gly_amber.inp | |
| Fist/regtest-4/h2o2_amber.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.379102174525E-01 | 0.037910217452499999 | 0 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | 0.379102174525E-01 | Fist/regtest-4/h2o2_amber.inp | |
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | 4.2e-16 | 7.0e+04 | -25.423499443424980 | -25.423499443424976 | 0 | -25.423499443424969 | -25.423499443424987 | -25.423499443424976 | -25.423499443424973 | -25.423499443424973 | -25.423499443424976 | -25.423499443424980 | -25.423499443424980 | -25.423499443424969 | -25.423499443424976 | -25.423499443424976 | -25.423499443424983 | -25.423499443424973 | -25.423499443424976 | -25.423499443424969 | -25.423499443424987 | -25.423499443424987 | -25.423499443424976 | -25.423499443424973 | -25.423499443424976 | -25.423499443424969 | -25.423499443424969 | -25.423499443424973 | Fist/regtest-4/lewis.inp | |
| Fist/regtest-4/loop.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.110975214201E+01 | -1.1097521420100001 | 0 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | -0.110975214201E+01 | Fist/regtest-4/loop.inp | |
| Fist/regtest-4/mol_amber.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.785339124023E-02 | -0.0078533912402300003 | 0 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | -0.785339124023E-02 | Fist/regtest-4/mol_amber.inp | |
| Fist/regtest-4/nh3-meta-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.110355972496 | 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 | Fist/regtest-4/nh3-meta-1.inp | |
| Fist/regtest-4/nh3-meta-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.103662033913E+00 | 0.103662033913 | 0 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | 0.103662033913E+00 | Fist/regtest-4/nh3-meta-2.inp | |
| Fist/regtest-4/nh3-meta-walks_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.709668226001E-03 | 0.00070966822600100003 | 0 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | 0.709668226001E-03 | Fist/regtest-4/nh3-meta-walks_1.inp | |
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 1.0e-12 | 3.8e+00 | 0.0095586840152099995 | 0.0095586840152099995 | 0 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | Fist/regtest-4/nh3-meta-walks_1r.inp | |
| Fist/regtest-4/nh3-meta-walks_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.116427166940E-01 | 0.011642716694000001 | 0 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | 0.116427166940E-01 | Fist/regtest-4/nh3-meta-walks_2.inp | |
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 1.5e-10 | 4.7e+00 | 0.014663352649999999 | 0.014663352649999999 | 0 | 0.146633526500E-01 | 0.146633526504E-01 | 0.146633526500E-01 | 0.146633526507E-01 | 0.146633526507E-01 | 0.146633526497E-01 | 0.146633526481E-01 | 0.146633526504E-01 | 0.146633526518E-01 | 0.146633526518E-01 | 0.146633526513E-01 | 0.146633526480E-01 | 0.146633526480E-01 | 0.146633526480E-01 | 0.146633526491E-01 | 0.146633526491E-01 | 0.146633526492E-01 | 0.146633526481E-01 | 0.146633526518E-01 | 0.146633526513E-01 | 0.146633526518E-01 | 0.146633526522E-01 | 0.146633526480E-01 | Fist/regtest-4/nh3-meta-walks_2r.inp | |
| Fist/regtest-4/nh3-restraint-fixd-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0010863072 | 0.0010863072 | 0 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | Fist/regtest-4/nh3-restraint-fixd-2.inp | |
| Fist/regtest-4/nh3-restraint-fixd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.276479131856E-02 | 0.0027647913185599999 | 0 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | 0.276479131856E-02 | Fist/regtest-4/nh3-restraint-fixd.inp | |
| Fist/regtest-4/nh3-restraint4x6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.503664372190E-02 | 0.0050366437219000002 | 0 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | 0.503664372190E-02 | Fist/regtest-4/nh3-restraint4x6.inp | |
| Fist/regtest-4/nh3_bfgs.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0000637288 | -6.3728799999999999e-05 | 0 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | -0.0000637288 | Fist/regtest-4/nh3_bfgs.inp | |
| Fist/regtest-4/nh3_bfgs_r.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0000637306 | -6.3730600000000003e-05 | 0 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | -0.0000637306 | Fist/regtest-4/nh3_bfgs_r.inp | |
| Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0061030813 | -0.0061030813000000003 | 0 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | |
| Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0061030820 | -0.0061030820000000001 | 0 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | -0.0061030820 | Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | |
| Fist/regtest-4/pentadiene.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.347129306924E-01 | 0.034712930692400001 | 0 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | 0.347129306924E-01 | Fist/regtest-4/pentadiene.inp | |
| Fist/regtest-5-vib/N3dye_geoopt.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.5616272352 | 0.56162723520000002 | 0 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | Fist/regtest-5-vib/N3dye_geoopt.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 4.4e-06 | 2.3e+02 | 1503.8296069999999 | 1503.827718 | 0 | 1503.829004 | 1503.826210 | 1503.827261 | 1503.827718 | 1503.825036 | 1503.827070 | 1503.832216 | 1503.828375 | 1503.825473 | 1503.829311 | 1503.826912 | 1503.832147 | 1503.832433 | 1503.834380 | 1503.826757 | 1503.830959 | 1503.828085 | 1503.825016 | 1503.824919 | 1503.829386 | 1503.825473 | 1503.827055 | 1503.830631 | 1503.830079 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 8.7e-09 | 2.3e+00 | 1721.1518249999999 | 1721.15183 | 0 | 1721.151827 | 1721.151833 | 1721.151831 | 1721.151830 | 1721.151837 | 1721.151831 | 1721.151820 | 1721.151829 | 1721.151835 | 1721.151826 | 1721.151832 | 1721.151820 | 1721.151820 | 1721.151815 | 1721.151833 | 1721.151823 | 1721.151830 | 1721.151837 | 1721.151837 | 1721.151826 | 1721.151835 | 1721.151832 | 1721.151823 | 1721.151825 | Fist/regtest-5-vib/N3dye_vib_bfgs2.inp |
| Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.154489 | 1434.154489 | 0 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504999 | 1720.504999 | 0 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | Fist/regtest-5-vib/N3dye_vib_restart_vec.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.156631 | 1434.1566310000001 | 0 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504985 | 1720.504985 | 0 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.506967 | 1720.506967 | 0 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp |
| Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | 21 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.005710 | 0.0057099999999999998 | 0 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | 0.005710 | Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp |
| Fist/regtest-5-vib/wat_freq.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq.inp |
| Fist/regtest-5-vib/wat_freq_freeze.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -37.593284 | -37.593283999999997 | 0 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | Fist/regtest-5-vib/wat_freq_freeze.inp |
| Fist/regtest-5-vib/wat_freq_norot.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq_norot.inp |
| Fist/regtest-5-vib/wat_mode_sel.inp | 18 | 2.0e-05 | 1.0e+00 | 2.0e-05 | 3370.329819 | 1 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.325146 | 3370.329819 | 3370.329819 | 3370.325146 | 3370.329819 | 3370.329819 | 0.187611 | 3370.325146 | Fist/regtest-5-vib/wat_mode_sel.inp | |
| Fist/regtest-5-vib/wat_mode_sel_range.inp | 18 | 7.0e-08 | 2.4e+02 | 2.9e-10 | 7.1623150000000004 | 11 | 7.162315 | 1736.718534 | 7.162315 | 7.162315 | 7.162315 | 7.162315 | 7.162315 | 7.162315 | 7.162315 | 7.162315 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 1736.718534 | 7.162315 | 7.162315 | 1736.718534 | 7.162315 | 7.162315 | 27.685550 | 1736.718534 | Fist/regtest-5-vib/wat_mode_sel_range.inp | |
| Fist/regtest-5/H2O-1-GENPOT-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712778E-03 | -0.00017075471277799999 | 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 | 0.0e+00 | 1.0e+00 | -0.170754712778E-03 | -0.00017075471277799999 | 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 | 0.0e+00 | 1.0e+00 | -0.464085736111E+01 | -4.6408573611100001 | 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 | 0.0e+00 | 1.0e+00 | 0.130398739829E+02 | 13.0398739829 | 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 | 0.0e+00 | 1.0e+00 | -123.353543684 | -123.353543684 | 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 | 0.0e+00 | 1.0e+00 | -125.33168188099999 | -125.33168188099999 | 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 | 8.1e-12 | 2.5e+00 | -123.302841454 | -123.302841454 | 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 | -0.123302841453E+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 | 0.0e+00 | 4.0e+03 | 0.10945072437 | 0.10945072437 | 0 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | 0.109450724370E+00 | Fist/regtest-5/arginine.inp |
| Fist/regtest-5/arginine0.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.11526738533899999 | 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 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.11526738533899999 | 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 | 0.0e+00 | 1.0e+00 | -0.211229954170E+00 | -0.21122995417000001 | 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 | 0.0e+00 | 1.0e+00 | 0.737253314905E+00 | 0.73725331490500001 | 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 | 0.0e+00 | 1.0e+00 | -0.857747949868E+02 | -85.774794986800003 | 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 | 9.1e-12 | 1.1e+01 | 0.21873884825500001 | 0.21873884825699999 | 0 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848255E+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 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | Fist/regtest-5/phenobenz.inp |
| Fist/regtest-5/wat125.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.201482786158E+01 | -2.0148278615800002 | 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 | 0.0e+00 | 1.0e+12 | 125.767 | 125.767 | 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 | 0.0e+00 | 1.0e+12 | 443.013 | 443.01299999999998 | 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 | 0.0e+00 | 1.0e+00 | 0.183700943310E-02 | 0.0018370094331 | 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 | 0.0e+00 | 1.0e+00 | -0.111390529409E-01 | -0.0111390529409 | 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 | 0.0e+00 | 1.0e+00 | -0.971545611681E+02 | -97.154561168100003 | 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 | 0.0e+00 | 1.0e+00 | -0.611544181350E+00 | -0.61154418134999999 | 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 | 0.0e+00 | 1.0e+00 | -123.353543684 | -123.353543684 | 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 | 0.0e+00 | 1.0e+00 | 0.127003379061E+01 | 1.2700337906100001 | 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 | 0.0e+00 | 1.0e+00 | -0.343343965527E+01 | -3.4334396552699999 | 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 | 0.0e+00 | 1.0e+00 | -0.441068723056E+01 | -4.4106872305599998 | 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 | 0.0e+00 | 1.0e+00 | -0.168775130786E+01 | -1.6877513078599999 | 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 | 0.0e+00 | 1.0e+00 | -0.759727944846E+01 | -7.5972794484600001 | 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 | 0.0e+00 | 1.0e+00 | -0.441068723056E+01 | -4.4106872305599998 | 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 | 0.0e+00 | 1.0e+00 | 0.184419373617E-01 | 0.018441937361699998 | 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 | 0.0e+00 | 1.0e+00 | -0.437747928494E+00 | -0.43774792849400002 | 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 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 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 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 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 | 3.1e-11 | 2.6e+01 | 0.0064656266809200004 | 0.0064656266809200004 | 0 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668072E-02 | 0.646562668072E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668092E-02 | 0.646562668072E-02 | 0.646562668092E-02 | Fist/regtest-6/ethene_colv1_g.inp |
| Fist/regtest-6/ethene_colv2_g.inp | 2 | 3.0e-10 | 1.7e-11 | 1.8e+01 | 0.017674386846599999 | 0.017674386847000002 | 0 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868467E-01 | 0.176743868467E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868470E-01 | 0.176743868472E-01 | 0.176743868470E-01 | Fist/regtest-6/ethene_colv2_g.inp |
| Fist/regtest-6/extern_pot-test-01.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983122900002 | 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 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983122900002 | 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 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983122900002 | 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 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.110355972496 | 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 | 0.0e+00 | 1.0e+00 | -0.559829150856E-01 | -0.0559829150856 | 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 | 0.0e+00 | 1.0e+00 | -0.576203680700E-01 | -0.057620368069999997 | 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 | 0.0e+00 | 1.0e+00 | -0.075739572366600005 | -0.075739572366600005 | 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 | 0.0e+00 | 1.0e+00 | -0.561022623398E-02 | -0.0056102262339799997 | 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 | 0.0e+00 | 1.0e+00 | -0.138487875314E-01 | -0.0138487875314 | 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 | 0.0e+00 | 1.0e+00 | -0.507683890563E+02 | -50.768389056300002 | 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 | 0.0e+00 | 1.0e+00 | 0.124331490580E-01 | 0.012433149058 | 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 | 0.0e+00 | 1.0e+00 | 0.124331490580E-01 | 0.012433149058 | 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 | 0.0e+00 | 1.0e+00 | 0.123695356882E-03 | 0.000123695356882 | 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 | 0.0e+00 | 1.0e+00 | 0.111776817045E-02 | 0.0011177681704499999 | 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 | 0.0e+00 | 1.0e+00 | 0.396688628991E-02 | 0.0039668862899099998 | 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 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.000146090953012 | 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 | 0.0e+00 | 1.0e+00 | 0.367836190353E-03 | 0.00036783619035299998 | 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 | 0.0e+00 | 1.0e+00 | 1 | 1 | 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 | 0.0e+00 | 1.0e+00 | -0.774510363915E+02 | -77.451036391499997 | 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 | 9.0e-15 | 2.0e+00 | -77.461096471996356 | -77.461096471996356 | 0 | -77.461096471996356 | -77.461096471996441 | -77.461096471996314 | -77.461096471996356 | -77.461096471996314 | -77.461096471996328 | -77.461096471996314 | -77.461096471996356 | -77.461096471996356 | -77.461096471996328 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996399 | -77.461096471996399 | -77.461096471996399 | -77.461096471996399 | -77.461096471996328 | -77.461096471996356 | -77.461096471996385 | -77.461096471996356 | -77.461096471996356 | -77.461096471995660 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | 9.0e-15 | 2.0e+00 | -77.461096471996356 | -77.461096471996356 | 0 | -77.461096471996356 | -77.461096471996413 | -77.461096471996328 | -77.461096471996356 | -77.461096471996328 | -77.461096471996328 | -77.461096471996314 | -77.461096471996356 | -77.461096471996356 | -77.461096471996328 | -77.461096471996385 | -77.461096471996385 | -77.461096471996470 | -77.461096471996399 | -77.461096471996441 | -77.461096471996413 | -77.461096471996399 | -77.461096471996314 | -77.461096471996328 | -77.461096471996385 | -77.461096471996356 | -77.461096471996356 | -77.461096471995660 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | 3.7e-16 | 1.0e+00 | -77.461096471996385 | -77.461096471996385 | 0 | -77.461096471996385 | -77.461096471996399 | -77.461096471996399 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996413 | -77.461096471996385 | -77.461096471996385 | -77.461096471996413 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996399 | -77.461096471996413 | -77.461096471996399 | -77.461096471996356 | -77.461096471996399 | -77.461096471996413 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | 7.9e-15 | 1.0e+00 | -77.461096471996257 | -77.461096471996257 | 0 | -77.461096471996242 | -77.461096471996385 | -77.461096471996257 | -77.461096471996242 | -77.461096471996242 | -77.461096471996257 | -77.461096471996257 | -77.461096471996242 | -77.461096471996242 | -77.461096471996257 | -77.461096471996385 | -77.461096471996385 | -77.461096471996427 | -77.461096471996456 | -77.461096471996385 | -77.461096471996427 | -77.461096471996456 | -77.461096471996257 | -77.461096471996257 | -77.461096471996385 | -77.461096471996242 | -77.461096471996242 | -77.461096471995646 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-3.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | 11 | 4.0e-14 | 3.2e-14 | 1.3e+00 | -77.461096482422832 | -77.461096482422832 | 0 | -77.461096482422874 | -77.461096482420359 | -77.461096482422832 | -77.461096482422874 | -77.461096482422832 | -77.461096482422832 | -77.461096482422832 | -77.461096482422874 | -77.461096482422874 | -77.461096482422818 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420388 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482422832 | -77.461096482422832 | -77.461096482420359 | -77.461096482422874 | -77.461096482422874 | -77.461096482424367 | -77.461096482420359 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | 3.9e-13 | 2.6e+00 | -948.24095020004961 | -948.24095019996957 | 0 | -948.240950199941381 | -948.240950200312909 | -948.240950199921372 | -948.240950199911367 | -948.240950199922281 | -948.240950199969575 | -948.240950199908639 | -948.240950199940926 | -948.240950199918188 | -948.240950200012321 | -948.240950200148291 | -948.240950200230145 | -948.240950200127827 | -948.240950200251518 | -948.240950200220595 | -948.240950200340649 | -948.240950200231964 | -948.240950199943200 | -948.240950199925464 | -948.240950200039151 | -948.240950199918188 | -948.240950199941381 | -948.240950199975032 | -948.240950200109637 | Fist/regtest-7-1/UO2-4x4x4-autofit.inp |
| Fist/regtest-7-1/UO2-4x4x4-core-forces.inp | 43 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 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 | 4.6e+00 | 6.5e-01 | 4.6877e-06 | 2.4837e-06 | 10 | 0.0000024837 | 0.0000137037 | 0.0000022478 | 0.0000024837 | 0.0000022100 | 0.0000022761 | 0.0000022005 | 0.0000024837 | 0.0000024743 | 0.0000022759 | 0.0000137132 | 0.0000137039 | 0.0000137318 | 0.0000137133 | 0.0000132531 | 0.0000139667 | 0.0000136944 | 0.0000023792 | 0.0000022099 | 0.0000137132 | 0.0000024743 | 0.0000024837 | 0.0000048011 | 0.0000137039 | Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp |
| Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp | 44 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 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 | 0.0e+00 | 1.0e+00 | -0.148187064345E+02 | -14.818706434499999 | 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 | 0.0e+00 | 1.0e+00 | -0.148123953364E+02 | -14.8123953364 | 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 | 0.0e+00 | 1.0e+00 | -0.400382176035E+00 | -0.40038217603499998 | 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 | 0.0e+00 | 1.0e+00 | -0.709095213213E+01 | -7.09095213213 | 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 | 0.0e+00 | 1.0e+00 | -0.708697516574E+01 | -7.0869751657400002 | 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 | 0.0e+00 | 1.0e+00 | -0.707933127356E+01 | -7.0793312735600002 | 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 | 0.0e+00 | 1.0e+00 | -0.708325654905E+01 | -7.0832565490499997 | 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 | 0.0e+00 | 1.0e+00 | -0.118520483143E+03 | -118.52048314300001 | 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 | 0.0e+00 | 1.0e+00 | -0.118483192177E+03 | -118.48319217700001 | 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 | 0.0e+00 | 1.0e+00 | -0.118447611436E+03 | -118.447611436 | 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 | 0.0e+00 | 1.0e+00 | -0.118512674801E+03 | -118.512674801 | 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 | 0.0e+00 | 1.0e+00 | -0.118512945670E+03 | -118.51294566999999 | 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 | 0.0e+00 | 1.0e+00 | -0.118481755547E+03 | -118.48175554700001 | 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 | 0.0e+00 | 1.0e+00 | -0.118483273824E+03 | -118.48327382399999 | 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 | 0.0e+00 | 1.0e+00 | -0.118480543474E+03 | -118.480543474 | 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 | 0.0e+00 | 1.0e+00 | -0.118068236454E+03 | -118.068236454 | 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 | 0.0e+00 | 1.0e+00 | -0.118500766505E+03 | -118.500766505 | 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 | 0.0e+00 | 1.0e+00 | -0.118264970082E+03 | -118.264970082 | 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 | 0.0e+00 | 1.0e+00 | -0.117998080269E+03 | -117.998080269 | 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 | 0.0e+00 | 1.0e+00 | -0.118479980258E+03 | -118.479980258 | 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 | 0.0e+00 | 1.0e+00 | -0.118474601750E+03 | -118.47460175000001 | 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 | 0.0e+00 | 1.0e+00 | -0.118520798627E+03 | -118.520798627 | 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 | 0.0e+00 | 1.0e+00 | -0.118497693908E+03 | -118.497693908 | 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 | 0.0e+00 | 1.0e+00 | -0.117674397581E+03 | -117.67439758099999 | 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 | 0.0e+00 | 1.0e+00 | -0.118527186788E+03 | -118.52718678799999 | 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 | 0.0e+00 | 1.0e+00 | -0.118486599707E+03 | -118.486599707 | 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 | 0.0e+00 | 1.0e+00 | -0.118528714746E+03 | -118.52871474600001 | 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 | 0.0e+00 | 1.0e+00 | -0.118525319398E+03 | -118.52531939799999 | 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 | 0.0e+00 | 1.0e+00 | -0.118482304333E+03 | -118.482304333 | 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 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789199999 | 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 | 0.0e+00 | 1.0e+00 | -0.118452233677E+03 | -118.452233677 | 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 | 0.0e+00 | 1.0e+00 | -0.118456366184E+03 | -118.456366184 | 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 | 0.0e+00 | 1.0e+00 | -0.118475372005E+03 | -118.475372005 | 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 | 0.0e+00 | 1.0e+00 | -0.118490839488E+03 | -118.49083948800001 | 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 | 0.0e+00 | 1.0e+00 | -0.118434129293E+03 | -118.434129293 | 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 | 0.0e+00 | 1.0e+00 | -0.118490839488E+03 | -118.49083948800001 | 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 | 0.0e+00 | 1.0e+00 | -0.118480159371E+03 | -118.480159371 | 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 | 0.0e+00 | 1.0e+00 | -0.118482609833E+03 | -118.482609833 | 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 | 0.0e+00 | 1.0e+00 | -0.118456979583E+03 | -118.45697958300001 | 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 | 0.0e+00 | 1.0e+00 | -0.118480159371E+03 | -118.480159371 | 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 | 0.0e+00 | 1.0e+00 | -0.118439337147E+03 | -118.439337147 | 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 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789199999 | 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 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789199999 | 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 | 5.5e-16 | 1.0e+00 | -77.451036391549238 | -77.451036391549238 | 0 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549280 | -77.451036391549238 | -77.451036391549266 | -77.451036391549223 | -77.451036391549280 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -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 | 9.2e-16 | 1.0e+00 | -77.426819124310725 | -77.426819124310725 | 0 | -77.426819124310725 | -77.426819124310782 | -77.426819124310711 | -77.426819124310711 | -77.426819124310711 | -77.426819124310697 | -77.426819124310725 | -77.426819124310725 | -77.426819124310725 | -77.426819124310697 | -77.426819124310668 | -77.426819124310668 | -77.426819124310754 | -77.426819124310782 | -77.426819124310740 | -77.426819124310754 | -77.426819124310782 | -77.426819124310697 | -77.426819124310725 | -77.426819124310654 | -77.426819124310725 | -77.426819124310725 | -77.426819124310668 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | 11 | 1.0e-14 | 1.3e-15 | 1.0e+00 | -77.401272663672373 | -77.401272663672387 | 0 | -77.401272663672373 | -77.401272663672401 | -77.401272663672373 | -77.401272663672373 | -77.401272663672373 | -77.401272663672373 | -77.401272663672401 | -77.401272663672387 | -77.401272663672387 | -77.401272663672387 | -77.401272663672458 | -77.401272663672486 | -77.401272663672444 | -77.401272663672430 | -77.401272663672444 | -77.401272663672430 | -77.401272663672444 | -77.401272663672373 | -77.401272663672373 | -77.401272663672458 | -77.401272663672387 | -77.401272663672387 | -77.401272663672486 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp | 11 | 1.0e-14 | 3.1e-15 | 1.0e+00 | -77.384190547741795 | -77.384190547741824 | 0 | -77.384190547741795 | -77.384190547742037 | -77.384190547741809 | -77.384190547741795 | -77.384190547741824 | -77.384190547741809 | -77.384190547741824 | -77.384190547741795 | -77.384190547741795 | -77.384190547741824 | -77.384190547742065 | -77.384190547742037 | -77.384190547742051 | -77.384190547742023 | -77.384190547742051 | -77.384190547742051 | -77.384190547742023 | -77.384190547741824 | -77.384190547741824 | -77.384190547742051 | -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 | 2.4e-15 | 1.0e+00 | -118.496049328333186 | -118.49604932833324 | 0 | -118.496049328333186 | -118.496049328333413 | -118.496049328333186 | -118.496049328333129 | -118.496049328333129 | -118.496049328333186 | -118.496049328333129 | -118.496049328333299 | -118.496049328333186 | -118.496049328333186 | -118.496049328333470 | -118.496049328333470 | -118.496049328333527 | -118.496049328333527 | -118.496049328333470 | -118.496049328333470 | -118.496049328333413 | -118.496049328333243 | -118.496049328333186 | -118.496049328333470 | -118.496049328333186 | -118.496049328333186 | -118.496049328333470 | 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 | 1.7e-15 | 1.0e+00 | -118.466826928839851 | -118.46682692883985 | 0 | -118.466826928839907 | -118.466826928839822 | -118.466826928839907 | -118.466826928839851 | -118.466826928839851 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839765 | -118.466826928839708 | -118.466826928839822 | -118.466826928839765 | -118.466826928839765 | -118.466826928839765 | -118.466826928839765 | -118.466826928839907 | -118.466826928839851 | -118.466826928839652 | -118.466826928839907 | -118.466826928839851 | -118.466826928839708 | 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 | 2.9e-15 | 1.0e+00 | -118.436664461699593 | -118.43666446169954 | 0 | -118.436664461699593 | -118.436664461699309 | -118.436664461699536 | -118.436664461699650 | -118.436664461699536 | -118.436664461699593 | -118.436664461699593 | -118.436664461699706 | -118.436664461699593 | -118.436664461699593 | -118.436664461699365 | -118.436664461699309 | -118.436664461699252 | -118.436664461699252 | -118.436664461699365 | -118.436664461699479 | -118.436664461699195 | -118.436664461699593 | -118.436664461699593 | -118.436664461699365 | -118.436664461699593 | -118.436664461699593 | -118.436664461699252 | 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 | 1.2e-15 | 1.0e+00 | -118.419916184934948 | -118.41991618493495 | 0 | -118.419916184935005 | -118.419916184934806 | -118.419916184935005 | -118.419916184934834 | -118.419916184934891 | -118.419916184935062 | -118.419916184935005 | -118.419916184935005 | -118.419916184934948 | -118.419916184935005 | -118.419916184934806 | -118.419916184934976 | -118.419916184934976 | -118.419916184934863 | -118.419916184934806 | -118.419916184934863 | -118.419916184934863 | -118.419916184935062 | -118.419916184935005 | -118.419916184934863 | -118.419916184934948 | -118.419916184934948 | -118.419916184934976 | 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 | 3.5e-10 | 2.6e+00 | -118.42118409576369 | -118.42118413735881 | 0 | -118.421184137358807 | -118.421184095763692 | -118.421184137358864 | -118.421184137358807 | -118.421184137358807 | -118.421184137358807 | -118.421184137358807 | -118.421184137358864 | -118.421184137358807 | -118.421184137358864 | -118.421184095763579 | -118.421184095763635 | -118.421184095763579 | -118.421184095763635 | -118.421184095763522 | -118.421184095763749 | -118.421184095763579 | -118.421184137358807 | -118.421184137358864 | -118.421184095763408 | -118.421184137358807 | -118.421184137358864 | -118.421184095763635 | 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 | 4.3e-10 | 6.9e+00 | -118.43760091155949 | -118.43760096278805 | 0 | -118.437600962788053 | -118.437600911559372 | -118.437600962788167 | -118.437600962788053 | -118.437600962788167 | -118.437600962788167 | -118.437600962788224 | -118.437600962788167 | -118.437600962788110 | -118.437600962788167 | -118.437600911559485 | -118.437600911559429 | -118.437600911559201 | -118.437600911559315 | -118.437600911559144 | -118.437600911559429 | -118.437600911559258 | -118.437600962788167 | -118.437600962788224 | -118.437600911559485 | -118.437600962788110 | -118.437600962788110 | -118.437600911559485 | 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 | 2.2e-09 | 1.8e+00 | -118.4369699187377 | -118.43696991873776 | 0 | -118.436969918737987 | -118.436969662520681 | -118.436969918737816 | -118.436969918737816 | -118.436969918737702 | -118.436969918737759 | -118.436969918737816 | -118.436969918737930 | -118.436969918737930 | -118.436969918737930 | -118.436969662520795 | -118.436969662520852 | -118.436969662520852 | -118.436969662520681 | -118.436969662520625 | -118.436969662520625 | -118.436969662520625 | -118.436969918737873 | -118.436969918737873 | -118.436969662520966 | -118.436969918737930 | -118.436969918737873 | -118.436969662520795 | 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 | 2.5e-09 | 2.0e+00 | -118.44029788929353 | -118.44029818395808 | 0 | -118.440298183958134 | -118.440297889293532 | -118.440298183958191 | -118.440298183958191 | -118.440298183958078 | -118.440298183958078 | -118.440298183958134 | -118.440298183958134 | -118.440298183958134 | -118.440298183958191 | -118.440297889293305 | -118.440297889293532 | -118.440297889293475 | -118.440297889293532 | -118.440297889293419 | -118.440297889293419 | -118.440297889293419 | -118.440298183958134 | -118.440298183958134 | -118.440297889293475 | -118.440298183958134 | -118.440298183958134 | -118.440297889293646 | 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 | 9.6e-16 | 1.0e+00 | -118.496049653055763 | -118.49604965305574 | 0 | -118.496049653055763 | -118.496049653055735 | -118.496049653055820 | -118.496049653055763 | -118.496049653055707 | -118.496049653055707 | -118.496049653055707 | -118.496049653055763 | -118.496049653055820 | -118.496049653055707 | -118.496049653055621 | -118.496049653055735 | -118.496049653055792 | -118.496049653055735 | -118.496049653055678 | -118.496049653055735 | -118.496049653055621 | -118.496049653055707 | -118.496049653055820 | -118.496049653055621 | -118.496049653055820 | -118.496049653055763 | -118.496049653055735 | 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 | 2.2e-15 | 1.0e+00 | -118.466826735735538 | -118.46682673573554 | 0 | -118.466826735735538 | -118.466826735735395 | -118.466826735735538 | -118.466826735735538 | -118.466826735735481 | -118.466826735735538 | -118.466826735735594 | -118.466826735735594 | -118.466826735735651 | -118.466826735735538 | -118.466826735735339 | -118.466826735735395 | -118.466826735735395 | -118.466826735735509 | -118.466826735735452 | -118.466826735735452 | -118.466826735735282 | -118.466826735735538 | -118.466826735735594 | -118.466826735735395 | -118.466826735735651 | -118.466826735735538 | -118.466826735735395 | 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 | 1.4e-15 | 1.0e+00 | -118.436663515106090 | -118.43666351510603 | 0 | -118.436663515106034 | -118.436663515106090 | -118.436663515106034 | -118.436663515105920 | -118.436663515105920 | -118.436663515105977 | -118.436663515105977 | -118.436663515105977 | -118.436663515105977 | -118.436663515106034 | -118.436663515106147 | -118.436663515105977 | -118.436663515105977 | -118.436663515106147 | -118.436663515106204 | -118.436663515106204 | -118.436663515106147 | -118.436663515105920 | -118.436663515106034 | -118.436663515106204 | -118.436663515105977 | -118.436663515106034 | -118.436663515106034 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp | 11 | 1.0e-14 | 1.4e-15 | 1.0e+00 | -118.419914424522517 | -118.41991442452257 | 0 | -118.419914424522517 | -118.419914424522631 | -118.419914424522517 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522631 | -118.419914424522574 | -118.419914424522574 | -118.419914424522688 | -118.419914424522574 | -118.419914424522517 | -118.419914424522744 | -118.419914424522688 | -118.419914424522744 | -118.419914424522631 | -118.419914424522574 | -118.419914424522517 | -118.419914424522744 | -118.419914424522574 | -118.419914424522517 | -118.419914424522460 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp | 11 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -77.447361627232752 | -77.447361627232738 | 0 | -77.447361627232752 | -77.447361627232638 | -77.447361627232766 | -77.447361627232738 | -77.447361627232766 | -77.447361627232780 | -77.447361627232752 | -77.447361627232752 | -77.447361627232766 | -77.447361627232794 | -77.447361627232681 | -77.447361627232681 | -77.447361627232681 | -77.447361627232667 | -77.447361627232723 | -77.447361627232596 | -77.447361627232667 | -77.447361627232766 | -77.447361627232780 | -77.447361627232709 | -77.447361627232766 | -77.447361627232738 | -77.447361627232709 | 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 | 3.3e-15 | 1.0e+00 | -77.423550550309457 | -77.423550550309486 | 0 | -77.423550550309471 | -77.423550550309741 | -77.423550550309486 | -77.423550550309443 | -77.423550550309486 | -77.423550550309486 | -77.423550550309457 | -77.423550550309457 | -77.423550550309471 | -77.423550550309471 | -77.423550550309713 | -77.423550550309713 | -77.423550550309699 | -77.423550550309699 | -77.423550550309741 | -77.423550550309685 | -77.423550550309727 | -77.423550550309471 | -77.423550550309486 | -77.423550550309741 | -77.423550550309471 | -77.423550550309471 | -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 | 2.4e-15 | 1.0e+00 | -118.496676418722132 | -118.49667641872222 | 0 | -118.496676418722132 | -118.496676418722217 | -118.496676418722132 | -118.496676418722075 | -118.496676418722245 | -118.496676418722245 | -118.496676418722245 | -118.496676418722132 | -118.496676418722075 | -118.496676418722188 | -118.496676418722444 | -118.496676418722330 | -118.496676418722217 | -118.496676418722444 | -118.496676418722330 | -118.496676418722387 | -118.496676418722387 | -118.496676418722075 | -118.496676418722188 | -118.496676418722501 | -118.496676418722075 | -118.496676418722075 | -118.496676418722387 | 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 | 4.8e-15 | 1.0e+00 | -118.46820095021982 | -118.46820095021997 | 0 | -118.468200950220023 | -118.468200950219682 | -118.468200950219909 | -118.468200950220080 | -118.468200950220080 | -118.468200950220023 | -118.468200950220023 | -118.468200950220080 | -118.468200950220023 | -118.468200950219966 | -118.468200950219398 | -118.468200950219455 | -118.468200950219568 | -118.468200950219568 | -118.468200950219568 | -118.468200950219568 | -118.468200950219511 | -118.468200950220023 | -118.468200950220023 | -118.468200950219398 | -118.468200950220023 | -118.468200950219966 | -118.468200950219455 | 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 | 1.1e-15 | 1.0e+00 | -77.451043466455289 | -77.451043466455303 | 0 | -77.451043466455303 | -77.451043466455246 | -77.451043466455303 | -77.451043466455303 | -77.451043466455289 | -77.451043466455317 | -77.451043466455303 | -77.451043466455303 | -77.451043466455303 | -77.451043466455303 | -77.451043466455232 | -77.451043466455218 | -77.451043466455260 | -77.451043466455260 | -77.451043466455289 | -77.451043466455289 | -77.451043466455289 | -77.451043466455303 | -77.451043466455317 | -77.451043466455232 | -77.451043466455303 | -77.451043466455303 | -77.451043466455232 | 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 | 1.3e-15 | 1.0e+00 | -77.422933585101291 | -77.422933585101333 | 0 | -77.422933585101319 | -77.422933585101376 | -77.422933585101305 | -77.422933585101305 | -77.422933585101333 | -77.422933585101319 | -77.422933585101291 | -77.422933585101333 | -77.422933585101319 | -77.422933585101291 | -77.422933585101362 | -77.422933585101390 | -77.422933585101376 | -77.422933585101433 | -77.422933585101376 | -77.422933585101376 | -77.422933585101404 | -77.422933585101319 | -77.422933585101319 | -77.422933585101376 | -77.422933585101319 | -77.422933585101291 | -77.422933585101390 | 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 | 3.6e-15 | 1.0e+00 | -118.508379553618425 | -118.50837955361837 | 0 | -118.508379553618425 | -118.508379553618056 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618482 | -118.508379553618425 | -118.508379553618369 | -118.508379553618170 | -118.508379553618170 | -118.508379553617999 | -118.508379553617942 | -118.508379553618056 | -118.508379553618056 | -118.508379553618056 | -118.508379553618482 | -118.508379553618425 | -118.508379553618170 | -118.508379553618425 | -118.508379553618425 | -118.508379553618170 | 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 | 4.8e-15 | 1.0e+00 | -118.506726020459837 | -118.50672602045989 | 0 | -118.506726020459780 | -118.506726020460178 | -118.506726020459837 | -118.506726020459894 | -118.506726020459780 | -118.506726020459894 | -118.506726020459894 | -118.506726020459837 | -118.506726020459837 | -118.506726020459894 | -118.506726020460462 | -118.506726020460292 | -118.506726020460064 | -118.506726020460121 | -118.506726020460178 | -118.506726020460121 | -118.506726020460007 | -118.506726020459894 | -118.506726020459837 | -118.506726020460349 | -118.506726020459837 | -118.506726020459837 | -118.506726020460178 | 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 | 2.6e-15 | 1.0e+00 | -77.451036422535751 | -77.451036422535751 | 0 | -77.451036422535751 | -77.451036422535921 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535765 | -77.451036422535907 | -77.451036422535907 | -77.451036422535950 | -77.451036422535893 | -77.451036422535879 | -77.451036422535921 | -77.451036422535907 | -77.451036422535751 | -77.451036422535751 | -77.451036422535893 | -77.451036422535751 | -77.451036422535751 | -77.451036422535907 | 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 | 7.3e-16 | 1.0e+00 | -77.426818554410275 | -77.426818554410289 | 0 | -77.426818554410275 | -77.426818554410289 | -77.426818554410289 | -77.426818554410275 | -77.426818554410289 | -77.426818554410289 | -77.426818554410289 | -77.426818554410289 | -77.426818554410289 | -77.426818554410261 | -77.426818554410247 | -77.426818554410232 | -77.426818554410303 | -77.426818554410318 | -77.426818554410247 | -77.426818554410332 | -77.426818554410275 | -77.426818554410289 | -77.426818554410289 | -77.426818554410247 | -77.426818554410289 | -77.426818554410289 | -77.426818554410232 | 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 | 9.2e-16 | 1.0e+00 | -77.401271299843842 | -77.401271299843856 | 0 | -77.401271299843842 | -77.401271299843899 | -77.401271299843856 | -77.401271299843827 | -77.401271299843842 | -77.401271299843842 | -77.401271299843842 | -77.401271299843827 | -77.401271299843842 | -77.401271299843870 | -77.401271299843870 | -77.401271299843927 | -77.401271299843927 | -77.401271299843899 | -77.401271299843913 | -77.401271299843913 | -77.401271299843884 | -77.401271299843827 | -77.401271299843856 | -77.401271299843870 | -77.401271299843842 | -77.401271299843827 | -77.401271299843884 | 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 | 1.3e-15 | 1.0e+00 | -77.384189078997920 | -77.38418907899792 | 0 | -77.384189078997920 | -77.384189078997821 | -77.384189078997920 | -77.384189078997949 | -77.384189078997935 | -77.384189078997920 | -77.384189078997920 | -77.384189078997920 | -77.384189078997949 | -77.384189078997920 | -77.384189078997892 | -77.384189078997878 | -77.384189078997892 | -77.384189078997878 | -77.384189078997863 | -77.384189078997892 | -77.384189078997835 | -77.384189078997920 | -77.384189078997920 | -77.384189078997892 | -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 | 4.8e-14 | 1.0e+01 | -77.223324647986928 | -77.223324647988449 | 0 | -77.223324647984981 | -77.223324647984953 | -77.223324647984981 | -77.223324647988264 | -77.223324647988292 | -77.223324647988449 | -77.223324647988449 | -77.223324647984839 | -77.223324647988505 | -77.223324647988505 | -77.223324647984754 | -77.223324647988449 | -77.223324647988477 | -77.223324647988491 | -77.223324647988477 | -77.223324647988463 | -77.223324647988505 | -77.223324647988392 | -77.223324647988534 | -77.223324647986942 | -77.223324647988505 | -77.223324647985123 | -77.223324647988406 | Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp | |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | 11 | 1.0e-14 | 3.7e-16 | 1.0e+00 | -77.461096482420359 | -77.461096482420359 | 0 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420345 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420388 | -77.461096482420359 | -77.461096482420388 | -77.461096482420359 | -77.461096482420388 | -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 | 3.4e-14 | 2.1e+00 | -77.461096482422946 | -77.46109648242296 | 0 | -77.461096482423017 | -77.461096482420359 | -77.461096482422946 | -77.461096482423017 | -77.461096482422960 | -77.461096482422960 | -77.461096482422974 | -77.461096482423017 | -77.461096482423017 | -77.461096482422974 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420388 | -77.461096482420359 | -77.461096482420359 | -77.461096482422974 | -77.461096482422988 | -77.461096482420359 | -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 | 7.6e-14 | 2.6e+00 | -118.53015882785337 | -118.53015882785365 | 0 | -118.530158827853711 | -118.530158827845327 | -118.530158827853711 | -118.530158827853938 | -118.530158827853938 | -118.530158827853882 | -118.530158827853938 | -118.530158827853654 | -118.530158827853882 | -118.530158827853882 | -118.530158827844588 | -118.530158827844815 | -118.530158827846122 | -118.530158827845213 | -118.530158827845440 | -118.530158827845327 | -118.530158827845554 | -118.530158827853825 | -118.530158827853938 | -118.530158827844758 | -118.530158827853882 | -118.530158827853654 | -118.530158827844815 | 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 | 4.8e-12 | 2.1e+00 | -118.530158827850585 | -118.53015882785172 | 0 | -118.530158827851665 | -118.530158827853512 | -118.530158827851551 | -118.530158827850300 | -118.530158827278399 | -118.530158827852745 | -118.530158827852745 | -118.530158827850187 | -118.530158827851722 | -118.530158827852290 | -118.530158827851977 | -118.530158827853398 | -118.530158827852432 | -118.530158827852944 | -118.530158827841859 | -118.530158827851693 | -118.530158827852432 | -118.530158827850016 | -118.530158827852233 | -118.530158827851466 | -118.530158827851722 | -118.530158827851608 | -118.530158827851920 | 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 | 4.6e-15 | 3.0e+00 | -118.530158827854791 | -118.53015882785493 | 0 | -118.530158827854677 | -118.530158827855161 | -118.530158827854450 | -118.530158827854677 | -118.530158827854677 | -118.530158827854706 | -118.530158827854791 | -118.530158827854677 | -118.530158827854990 | -118.530158827854876 | -118.530158827855473 | -118.530158827855473 | -118.530158827855388 | -118.530158827855246 | -118.530158827855132 | -118.530158827854819 | -118.530158827854962 | -118.530158827854677 | -118.530158827854819 | -118.530158827855189 | -118.530158827854990 | -118.530158827854933 | -118.530158827855360 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp | |
| Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | 11 | 1.0e-14 | 2.2e-15 | 1.0e+00 | -77.461096432231159 | -77.461096432231173 | 0 | -77.461096432231159 | -77.461096432231301 | -77.461096432231159 | -77.461096432231173 | -77.461096432231145 | -77.461096432231145 | -77.461096432231159 | -77.461096432231173 | -77.461096432231159 | -77.461096432231173 | -77.461096432231230 | -77.461096432231244 | -77.461096432231273 | -77.461096432231344 | -77.461096432231287 | -77.461096432231287 | -77.461096432231329 | -77.461096432231159 | -77.461096432231145 | -77.461096432231230 | -77.461096432231159 | -77.461096432231173 | -77.461096432231230 | Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | 11 | 1.0e-10 | 2.6e-15 | 1.0e+04 | -77.448416774070523 | -77.448416774070552 | 0 | -77.448416774070552 | -77.448416774070452 | -77.448416774070552 | -77.448416774070523 | -77.448416774070495 | -77.448416774070523 | -77.448416774070523 | -77.448416774070552 | -77.448416774070552 | -77.448416774070523 | -77.448416774070438 | -77.448416774070751 | -77.448416774070722 | -77.448416774070751 | -77.448416774070452 | -77.448416774070694 | -77.448416774070736 | -77.448416774070523 | -77.448416774070523 | -77.448416774070452 | -77.448416774070552 | -77.448416774070566 | -77.448416774070736 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | 11 | 1.0e-13 | 3.1e-14 | 3.2e+00 | -77.448416774069074 | -77.448416774068065 | 0 | -77.448416774068065 | -77.448416774067312 | -77.448416774068079 | -77.448416774068065 | -77.448416774068264 | -77.448416774067880 | -77.448416774068733 | -77.448416774068065 | -77.448416774068065 | -77.448416774068306 | -77.448416774067397 | -77.448416774068889 | -77.448416774068207 | -77.448416774070495 | -77.448416774067510 | -77.448416774068463 | -77.448416774067823 | -77.448416774068662 | -77.448416774069031 | -77.448416774067383 | -77.448416774068065 | -77.448416774068065 | -77.448416774068889 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | 11 | 1.0e-14 | 4.0e-15 | 1.0e+00 | -77.448416774070864 | -77.448416774070651 | 0 | -77.448416774070651 | -77.448416774070836 | -77.448416774070679 | -77.448416774070594 | -77.448416774070623 | -77.448416774070580 | -77.448416774070594 | -77.448416774070651 | -77.448416774070637 | -77.448416774070580 | -77.448416774070964 | -77.448416774070949 | -77.448416774070878 | -77.448416774070878 | -77.448416774070907 | -77.448416774070907 | -77.448416774070850 | -77.448416774070608 | -77.448416774070608 | -77.448416774070907 | -77.448416774070637 | -77.448416774070623 | -77.448416774070935 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | 11 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -77.447361627232752 | -77.447361627232738 | 0 | -77.447361627232752 | -77.447361627232610 | -77.447361627232752 | -77.447361627232738 | -77.447361627232752 | -77.447361627232752 | -77.447361627232780 | -77.447361627232752 | -77.447361627232766 | -77.447361627232780 | -77.447361627232681 | -77.447361627232681 | -77.447361627232624 | -77.447361627232709 | -77.447361627232638 | -77.447361627232652 | -77.447361627232723 | -77.447361627232794 | -77.447361627232766 | -77.447361627232709 | -77.447361627232766 | -77.447361627232738 | -77.447361627232709 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | 11 | 1.0e-14 | 9.6e-16 | 1.0e+00 | -118.468476040377197 | -118.46847604037723 | 0 | -118.468476040377254 | -118.468476040377283 | -118.468476040377197 | -118.468476040377197 | -118.468476040377197 | -118.468476040377141 | -118.468476040377197 | -118.468476040377141 | -118.468476040377311 | -118.468476040377311 | -118.468476040377226 | -118.468476040377283 | -118.468476040377226 | -118.468476040377283 | -118.468476040377226 | -118.468476040377169 | -118.468476040377169 | -118.468476040377197 | -118.468476040377197 | -118.468476040377340 | -118.468476040377311 | -118.468476040377197 | -118.468476040377226 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | 11 | 1.0e-14 | 9.2e-16 | 1.0e+00 | -77.400614122543701 | -77.400614122543757 | 0 | -77.400614122543729 | -77.400614122543757 | -77.400614122543715 | -77.400614122543757 | -77.400614122543729 | -77.400614122543743 | -77.400614122543757 | -77.400614122543729 | -77.400614122543701 | -77.400614122543701 | -77.400614122543786 | -77.400614122543757 | -77.400614122543715 | -77.400614122543757 | -77.400614122543786 | -77.400614122543757 | -77.400614122543828 | -77.400614122543715 | -77.400614122543701 | -77.400614122543786 | -77.400614122543701 | -77.400614122543772 | -77.400614122543786 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | 11 | 1.0e-14 | 1.1e-15 | 1.0e+00 | -77.451043466455289 | -77.451043466455303 | 0 | -77.451043466455303 | -77.451043466455246 | -77.451043466455317 | -77.451043466455303 | -77.451043466455303 | -77.451043466455317 | -77.451043466455317 | -77.451043466455303 | -77.451043466455303 | -77.451043466455332 | -77.451043466455232 | -77.451043466455218 | -77.451043466455275 | -77.451043466455317 | -77.451043466455289 | -77.451043466455275 | -77.451043466455260 | -77.451043466455317 | -77.451043466455303 | -77.451043466455232 | -77.451043466455303 | -77.451043466455303 | -77.451043466455232 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | 11 | 1.0e-14 | 3.1e-15 | 1.0e+00 | -118.461799043114780 | -118.46179904311484 | 0 | -118.461799043114780 | -118.461799043115150 | -118.461799043114723 | -118.461799043114780 | -118.461799043114780 | -118.461799043114780 | -118.461799043114780 | -118.461799043114780 | -118.461799043114837 | -118.461799043114780 | -118.461799043115150 | -118.461799043115207 | -118.461799043115150 | -118.461799043115150 | -118.461799043115093 | -118.461799043115093 | -118.461799043115150 | -118.461799043114780 | -118.461799043114780 | -118.461799043115150 | -118.461799043114837 | -118.461799043114780 | -118.461799043115207 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | 11 | 1.0e-14 | 2.2e-15 | 1.0e+00 | -77.400354384089582 | -77.400354384089653 | 0 | -77.400354384089596 | -77.400354384089781 | -77.400354384089553 | -77.400354384089653 | -77.400354384089610 | -77.400354384089582 | -77.400354384089582 | -77.400354384089653 | -77.400354384089610 | -77.400354384089582 | -77.400354384089724 | -77.400354384089738 | -77.400354384089823 | -77.400354384089781 | -77.400354384089809 | -77.400354384089781 | -77.400354384089724 | -77.400354384089610 | -77.400354384089553 | -77.400354384089724 | -77.400354384089610 | -77.400354384089610 | -77.400354384089752 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp | 11 | 1.0e-14 | 3.7e-16 | 1.0e+00 | -77.451036391549238 | -77.451036391549238 | 0 | -77.451036391549252 | -77.451036391549266 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549266 | -77.451036391549252 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -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 | 9.6e-16 | 1.0e+00 | -118.463066793266336 | -118.46306679326639 | 0 | -118.463066793266336 | -118.463066793266449 | -118.463066793266279 | -118.463066793266336 | -118.463066793266336 | -118.463066793266336 | -118.463066793266336 | -118.463066793266336 | -118.463066793266393 | -118.463066793266393 | -118.463066793266449 | -118.463066793266449 | -118.463066793266449 | -118.463066793266449 | -118.463066793266506 | -118.463066793266506 | -118.463066793266506 | -118.463066793266336 | -118.463066793266393 | -118.463066793266449 | -118.463066793266393 | -118.463066793266336 | -118.463066793266449 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | 11 | 1.0e-14 | 7.3e-16 | 1.0e+00 | -77.402157165972909 | -77.402157165972937 | 0 | -77.402157165972909 | -77.402157165972966 | -77.402157165972937 | -77.402157165972909 | -77.402157165972923 | -77.402157165972881 | -77.402157165972881 | -77.402157165972923 | -77.402157165972909 | -77.402157165972909 | -77.402157165972994 | -77.402157165972952 | -77.402157165972952 | -77.402157165972937 | -77.402157165972952 | -77.402157165972994 | -77.402157165972994 | -77.402157165972937 | -77.402157165972909 | -77.402157165972994 | -77.402157165972909 | -77.402157165972895 | -77.402157165972937 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp | 11 | 1.0e-14 | 3.7e-16 | 1.0e+00 | -77.451036391549238 | -77.451036391549252 | 0 | -77.451036391549252 | -77.451036391549280 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549266 | -77.451036391549238 | -77.451036391549238 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -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 | 3.4e-15 | 1.0e+00 | -118.463067373915493 | -118.46306737391549 | 0 | -118.463067373915493 | -118.463067373915152 | -118.463067373915550 | -118.463067373915493 | -118.463067373915550 | -118.463067373915607 | -118.463067373915550 | -118.463067373915493 | -118.463067373915521 | -118.463067373915521 | -118.463067373915095 | -118.463067373915095 | -118.463067373915152 | -118.463067373915266 | -118.463067373915209 | -118.463067373915209 | -118.463067373915152 | -118.463067373915550 | -118.463067373915578 | -118.463067373915095 | -118.463067373915521 | -118.463067373915493 | -118.463067373915095 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | 11 | 1.0e-14 | 1.1e-15 | 1.0e+00 | -77.402162598499288 | -77.402162598499316 | 0 | -77.402162598499288 | -77.402162598499231 | -77.402162598499316 | -77.402162598499331 | -77.402162598499345 | -77.402162598499331 | -77.402162598499345 | -77.402162598499316 | -77.402162598499345 | -77.402162598499331 | -77.402162598499274 | -77.402162598499288 | -77.402162598499274 | -77.402162598499231 | -77.402162598499231 | -77.402162598499231 | -77.402162598499260 | -77.402162598499316 | -77.402162598499373 | -77.402162598499274 | -77.402162598499345 | -77.402162598499316 | -77.402162598499274 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | 11 | 1.0e-14 | 1.4e-15 | 1.0e+00 | -118.471207246616927 | -118.47120724661698 | 0 | -118.471207246616927 | -118.471207246616984 | -118.471207246616871 | -118.471207246616927 | -118.471207246616927 | -118.471207246616927 | -118.471207246616984 | -118.471207246617041 | -118.471207246617098 | -118.471207246616984 | -118.471207246617155 | -118.471207246617155 | -118.471207246616984 | -118.471207246617098 | -118.471207246617098 | -118.471207246617041 | -118.471207246617098 | -118.471207246616871 | -118.471207246616984 | -118.471207246617155 | -118.471207246617098 | -118.471207246616984 | -118.471207246617155 | Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.045987 | 0.045987 | 0 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.041076 | 0.041076000000000001 | 0 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | 44 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.017655 | 0.017655000000000001 | 0 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | 43 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.008410 | 0.0084100000000000008 | 0 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | 0.008410 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | |
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | 1.7e-14 | 5.4e+00 | -619.588154772236749 | -619.58815477223561 | 0 | -619.588154772235043 | -619.588154772236976 | -619.588154772237999 | -619.588154772237317 | -619.588154772236294 | -619.588154772236749 | -619.588154772236635 | -619.588154772235043 | -619.588154772235839 | -619.588154772236976 | -619.588154772226289 | -619.588154772229018 | -619.588154772235612 | -619.588154772232201 | -619.588154772232201 | -619.588154772233224 | -619.588154772228222 | -619.588154772236180 | -619.588154772236635 | -619.588154772225380 | -619.588154772235839 | -619.588154772235043 | -619.588154772226744 | Fist/regtest-7-2/UO2-4x4x4-fixd.inp | |
| Fist/regtest-7-2/UO2-switch2binary_restart-1.inp | 11 | 1.0e-14 | 9.2e-16 | 1.0e+00 | -77.426302152735047 | -77.426302152735047 | 0 | -77.426302152735047 | -77.426302152734991 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735076 | -77.426302152735076 | -77.426302152735076 | -77.426302152735005 | -77.426302152735005 | -77.426302152734991 | -77.426302152734991 | -77.426302152734976 | -77.426302152735047 | -77.426302152735076 | -77.426302152735076 | -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 | 2.4e-15 | 1.0e+00 | -77.379440574247923 | -77.379440574247951 | 0 | -77.379440574247937 | -77.379440574248093 | -77.379440574247937 | -77.379440574247937 | -77.379440574247937 | -77.379440574247937 | -77.379440574247937 | -77.379440574247951 | -77.379440574247923 | -77.379440574247937 | -77.379440574248093 | -77.379440574248122 | -77.379440574248108 | -77.379440574248136 | -77.379440574248108 | -77.379440574248136 | -77.379440574248108 | -77.379440574247937 | -77.379440574247937 | -77.379440574248093 | -77.379440574247923 | -77.379440574247951 | -77.379440574248093 | Fist/regtest-7-2/UO2-switch2binary_restart-2.inp | |
| Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | 11 | 1.0e-14 | 1.3e-15 | 1.0e+00 | -77.372160495540030 | -77.372160495540044 | 0 | -77.372160495540044 | -77.372160495540058 | -77.372160495540030 | -77.372160495540072 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540058 | -77.372160495540030 | -77.372160495539944 | -77.372160495539973 | -77.372160495539987 | -77.372160495539958 | -77.372160495540030 | -77.372160495540072 | -77.372160495540086 | -77.372160495540044 | -77.372160495540015 | -77.372160495540058 | -77.372160495540044 | -77.372160495540001 | Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | |
| Fist/regtest-8/G87.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145433971013E+01 | -1.45433971013 | 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 | 0.0e+00 | 1.0e+00 | -0.145433971013E+01 | -1.45433971013 | 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 | 0.0e+00 | 1.0e+00 | -0.136974966200E+01 | -1.369749662 | 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 | 0.0e+00 | 1.0e+00 | -0.145768067252E+01 | -1.45768067252 | 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 | 4.6e-12 | 2.0e+00 | -2.17671791223e-05 | -2.17671791223e-05 | 0 | -0.217671791224E-04 | -0.217671791224E-04 | -0.217671791224E-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 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | Fist/regtest-8/water.inp |
| Fist/regtest-8/water_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.210987116850E-02 | 0.0021098711685000001 | 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 | 3.1e-12 | 2.0e+00 | 0.000326955141886 | 0.00032695514188700001 | 0 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141886E-03 | 0.326955141887E-03 | 0.326955141887E-03 | Fist/regtest-8/water_vel.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.599486060226E+00 | -0.59948606022600004 | 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 | 0.0e+00 | 1.0e+00 | -0.598703932963E+00 | -0.59870393296299995 | 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 | 0.0e+00 | 1.0e+00 | -0.609158139561E+00 | -0.60915813956099996 | 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 | 0.0e+00 | 1.0e+00 | -0.603458129778E+00 | -0.60345812977799995 | 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 | 0.0e+00 | 1.0e+00 | -0.606158760439E+00 | -0.60615876043899997 | 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 | 0.0e+00 | 1.0e+00 | -0.594494369558E+00 | -0.59449436955799995 | 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 | 0.0e+00 | 1.0e+00 | -0.594494370364E+00 | -0.59449437036399999 | 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 | 0.0e+00 | 1.0e+00 | -0.441280362084E+00 | -0.44128036208400001 | 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 | 0.0e+00 | 1.0e+00 | -0.403115665698E+00 | -0.403115665698 | 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 | 0.0e+00 | 1.0e+00 | -0.403115665698E+00 | -0.403115665698 | 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 | 0.0e+00 | 1.0e+00 | -0.608903932690E+00 | -0.60890393268999998 | 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 | 0.0e+00 | 1.0e+00 | -0.606477300601E+00 | -0.60647730060100002 | 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 | 0.0e+00 | 1.0e+00 | -0.606477301121E+00 | -0.60647730112099996 | 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 | 0.0e+00 | 1.0e+00 | -0.041088956064663 | -0.041088956064663 | 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 | 0.0e+00 | 1.0e+00 | -0.047447252649433 | -0.047447252649433003 | 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 | 0.0e+00 | 1.0e+00 | -0.057521492659697 | -0.057521492659696999 | 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 | 0.0e+00 | 1.0e+00 | -0.063879789065085 | -0.063879789065084999 | 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 | 0.0e+00 | 1.0e+00 | -0.025787659679435 | -0.025787659679434999 | 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 | 0.0e+00 | 1.0e+00 | -0.032141340839903 | -0.032141340839902999 | 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 | 0.0e+00 | 1.0e+00 | -0.042220196274469 | -0.042220196274468998 | 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 | 0.0e+00 | 1.0e+00 | -0.048573877255555 | -0.048573877255555002 | 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 | 0.0e+00 | 1.0e+00 | -0.023142340851516 | -0.023142340851516001 | 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 | 0.0e+00 | 1.0e+00 | -0.029492689748857 | -0.029492689748857 | 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 | 0.0e+00 | 1.0e+00 | -0.039574877446549 | -0.039574877446549001 | 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 | 0.0e+00 | 1.0e+00 | -0.045925226164509 | -0.045925226164509003 | 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 | 0.0e+00 | 1.0e+00 | -0.023056350669822 | -0.023056350669822 | 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 | 0.0e+00 | 1.0e+00 | -0.029406554051603 | -0.029406554051603001 | 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 | 0.0e+00 | 1.0e+00 | -0.039488887264855 | -0.039488887264854999 | 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 | 0.0e+00 | 1.0e+00 | -0.045839090467255 | -0.045839090467254998 | 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 | 0.0e+00 | 1.0e+00 | -0.027340872855647 | -0.027340872855647 | 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 | 0.0e+00 | 1.0e+00 | -0.031582460516117 | -0.031582460516117003 | 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 | 0.0e+00 | 1.0e+00 | -0.031580322453294 | -0.031580322453294001 | 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 | 0.0e+00 | 1.0e+00 | -0.035821910024322 | -0.035821910024322001 | 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 | 0.0e+00 | 1.0e+00 | -0.012039576470418 | -0.012039576470417999 | 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 | 0.0e+00 | 1.0e+00 | -0.016276548706587 | -0.016276548706586999 | 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 | 0.0e+00 | 1.0e+00 | -0.016279026068066 | -0.016279026068065999 | 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 | 0.0e+00 | 1.0e+00 | -0.020515998214792 | -0.020515998214792001 | 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 | 0.0e+00 | 1.0e+00 | -0.009394257642499 | -0.0093942576424989998 | 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 | 0.0e+00 | 1.0e+00 | -0.013627897615541 | -0.013627897615541 | 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 | 0.0e+00 | 1.0e+00 | -0.013633707240146 | -0.013633707240146 | 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 | 0.0e+00 | 1.0e+00 | -0.017867347123746 | -0.017867347123746002 | 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 | 0.0e+00 | 1.0e+00 | -0.009308267460805 | -0.0093082674608050003 | 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 | 0.0e+00 | 1.0e+00 | -0.013541761918287 | -0.013541761918287 | 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 | 0.0e+00 | 1.0e+00 | -0.013547717058452 | -0.013547717058451999 | 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 | 0.0e+00 | 1.0e+00 | -0.017781211426492 | -0.017781211426492 | 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 | 0.0e+00 | 1.0e+00 | -0.018760891088475 | -0.018760891088475 | 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 | 0.0e+00 | 1.0e+00 | -0.019827415407600 | -0.0198274154076 | 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 | 0.0e+00 | 1.0e+00 | -0.020226465296415 | -0.020226465296414999 | 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 | 0.0e+00 | 1.0e+00 | -0.021292989615903 | -0.021292989615903 | 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 | 0.0e+00 | 1.0e+00 | -0.003459594703247 | -0.003459594703247 | 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 | 0.0e+00 | 1.0e+00 | -0.004521503598070 | -0.0045215035980700003 | 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 | 0.0e+00 | 1.0e+00 | -0.004925168911187 | -0.0049251689111869997 | 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 | 0.0e+00 | 1.0e+00 | -0.005987077806373 | -0.005987077806373 | 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 | 0.0e+00 | 1.0e+00 | -0.000814275875328 | -0.00081427587532800002 | 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 | 0.0e+00 | 1.0e+00 | -0.001872852507024 | -0.001872852507024 | 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 | 0.0e+00 | 1.0e+00 | -0.002279850083268 | -0.0022798500832680001 | 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 | 0.0e+00 | 1.0e+00 | -0.003338426715327 | -0.0033384267153270001 | 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 | 0.0e+00 | 3.0e+02 | -0.000728285693633 | -0.00072828569363299995 | 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 | 0.0e+00 | 1.0e+00 | -0.001786716809771 | -0.0017867168097710001 | 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 | 0.0e+00 | 1.0e+00 | -0.002193859901574 | -0.0021938599015740002 | 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 | 0.0e+00 | 1.0e+00 | -0.003252291018073 | -0.0032522910180730002 | 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 | 0.0e+00 | 1.0e+00 | -0.015365331029956 | -0.015365331029956001 | 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 | 0.0e+00 | 1.0e+00 | -0.013785969306494 | -0.013785969306494001 | 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 | 0.0e+00 | 1.0e+00 | -0.015365331029952 | -0.015365331029952 | 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 | 0.0e+00 | 1.0e+00 | -0.013785969306490 | -0.01378596930649 | 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 | 0.0e+00 | 1.0e+00 | -0.000064034644727 | -6.4034644726999995e-05 | 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 | 0.0e+00 | 1.0e+00 | 0.001519942503036 | 0.001519942503036 | 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 | 0.0e+00 | 1.0e+00 | -0.000064034644724 | -6.4034644723999994e-05 | 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 | 0.0e+00 | 1.0e+00 | 0.001519942503040 | 0.0015199425030400001 | 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 | 0.0e+00 | 1.0e+00 | 0.002581284183192 | 0.0025812841831919999 | 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 | 0.0e+00 | 1.0e+00 | 0.004168593594083 | 0.0041685935940829998 | 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 | 0.0e+00 | 1.0e+00 | 0.002581284183195 | 0.0025812841831950001 | 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 | 0.0e+00 | 1.0e+00 | 0.004168593594086 | 0.004168593594086 | 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 | 0.0e+00 | 1.0e+00 | 0.002667274364886 | 0.0026672743648860002 | 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 | 0.0e+00 | 1.0e+00 | 0.004254729291336 | 0.0042547292913360001 | 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 | 0.0e+00 | 1.0e+00 | 0.002667274364889 | 0.002667274364889 | 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 | 0.0e+00 | 1.0e+00 | 0.004254729291340 | 0.0042547292913400004 | 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 | 0.0e+00 | 1.0e+00 | -0.041787424987134 | -0.041787424987134003 | 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 | 1.9e-14 | 2.1e+00 | -0.051399456590101 | -0.051399456590100999 | 0 | -0.051399456590101 | -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 | 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 | 0.0e+00 | 1.0e+00 | -0.058213303930123 | -0.058213303930123 | 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 | 0.0e+00 | 3.0e+00 | -0.067825285296427 | -0.067825285296426993 | 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 | 0.0e+00 | 1.0e+00 | -0.026486128601906 | -0.026486128601905998 | 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 | 0.0e+00 | 6.0e+00 | -0.036093544780570 | -0.036093544780570003 | 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 | 0.0e+00 | 1.0e+00 | -0.042912007544895 | -0.042912007544894999 | 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 | 0.0e+00 | 1.0e+00 | -0.052519373486897 | -0.052519373486897003 | 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 | 0.0e+00 | 1.0e+00 | -0.023840809773987 | -0.023840809773987 | 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 | 0.0e+00 | 1.0e+00 | -0.033444893689524 | -0.033444893689523997 | 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 | 0.0e+00 | 1.0e+00 | -0.040266688716976 | -0.040266688716976001 | 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 | 0.0e+00 | 1.0e+00 | -0.049870722395851 | -0.049870722395850997 | 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 | 0.0e+00 | 1.0e+00 | -0.023754819592293 | -0.023754819592292999 | 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 | 0.0e+00 | 1.0e+00 | -0.033358757992271 | -0.033358757992270997 | 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 | 2.5e-14 | 2.0e+00 | -0.040180698535282 | -0.040180698535282 | 0 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | -0.040180698535281 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.049784586698598 | -0.049784586698597998 | 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 | 0.0e+00 | 1.0e+00 | -0.028039341778118 | -0.028039341778117999 | 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 | 0.0e+00 | 1.0e+00 | -0.035534664456785 | -0.035534664456784999 | 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 | 0.0e+00 | 1.0e+00 | -0.032272133723720 | -0.032272133723720002 | 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 | 0.0e+00 | 1.0e+00 | -0.039767406255664 | -0.039767406255664002 | 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 | 0.0e+00 | 1.0e+00 | -0.012738045392889 | -0.012738045392889001 | 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 | 0.0e+00 | 1.0e+01 | -0.020228752647254 | -0.020228752647254 | 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 | 0.0e+00 | 1.0e+00 | -0.016970837338492 | -0.016970837338492001 | 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 | 0.0e+00 | 1.0e+00 | -0.024461494446134 | -0.024461494446134002 | 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 | 0.0e+00 | 1.0e+00 | -0.010092726564970 | -0.010092726564969999 | 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 | 0.0e+00 | 1.0e+00 | -0.017580101556208 | -0.017580101556208001 | 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 | 0.0e+00 | 1.0e+00 | -0.014325518510573 | -0.014325518510572999 | 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 | 0.0e+00 | 1.0e+00 | -0.021812843355088 | -0.021812843355087999 | 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 | 0.0e+00 | 1.0e+00 | -0.010006736383276 | -0.010006736383276 | 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 | 0.0e+00 | 1.0e+00 | -0.017493965858955 | -0.017493965858955001 | 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 | 0.0e+00 | 1.0e+01 | -0.014239528328878001 | -0.014239528328878001 | 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 | -0.014239528328878 | -0.014239528328878 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.021726707657834 | -0.021726707657834 | 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 | 0.0e+00 | 1.0e+00 | -0.019459360010946 | -0.019459360010946 | 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 | 0.0e+00 | 1.0e+00 | -0.023779619348268 | -0.023779619348268 | 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 | 0.0e+00 | 1.0e+00 | -0.020918276566842 | -0.020918276566842 | 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 | 0.0e+00 | 1.0e+00 | -0.025238485847246 | -0.025238485847246001 | 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 | 0.0e+00 | 1.0e+00 | -0.004158063625718 | -0.004158063625718 | 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 | 0.0e+00 | 1.0e+00 | -0.008473707538738 | -0.0084737075387380009 | 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 | 0.0e+00 | 1.0e+00 | -0.005616980181613 | -0.0056169801816130004 | 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 | 0.0e+00 | 1.0e+00 | -0.009932574037716 | -0.009932574037716 | 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 | 0.0e+00 | 1.0e+00 | -0.001512744797799 | -0.0015127447977989999 | 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 | 0.0e+00 | 1.0e+00 | -0.005825056447692 | -0.0058250564476920001 | 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 | 0.0e+00 | 1.0e+00 | -0.002971661353694 | -0.0029716613536939999 | 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 | 0.0e+00 | 1.0e+00 | -0.007283922946670 | -0.0072839229466700002 | 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 | 0.0e+00 | 1.0e+02 | -0.001426754616104 | -0.001426754616104 | 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 | 0.0e+00 | 1.0e+00 | -0.005738920750438 | -0.0057389207504379997 | 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 | 0.0e+00 | 1.0e+00 | -0.002885671172000 | -0.002885671172 | 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 | 0.0e+00 | 1.0e+00 | -0.007197787249416 | -0.0071977872494159998 | 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 | 0.0e+00 | 1.0e+00 | -0.016063799952427 | -0.016063799952426999 | 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 | 0.0e+00 | 1.0e+00 | -0.017738173247161 | -0.017738173247160999 | 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 | 0.0e+00 | 1.0e+00 | -0.016057142300378 | -0.016057142300378 | 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 | 0.0e+00 | 1.0e+00 | -0.017731465537833 | -0.017731465537832999 | 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 | 0.0e+00 | 1.0e+00 | -0.000762503567198 | -0.00076250356719800003 | 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 | 0.0e+00 | 1.0e+00 | -0.002432261437631 | -0.0024322614376309998 | 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 | 0.0e+00 | 1.0e+00 | -0.000755845915150 | -0.00075584591515000005 | 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 | 0.0e+00 | 1.0e+00 | -0.002425553728303 | -0.0024255537283029999 | 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 | 0.0e+00 | 1.0e+00 | 0.001882815260721 | 0.0018828152607210001 | 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 | 0.0e+00 | 1.0e+00 | 0.000216389653415 | 0.000216389653415 | 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 | 0.0e+00 | 1.0e+00 | 0.001889472912769 | 0.001889472912769 | 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 | 0.0e+00 | 9.0e+02 | 0.000223097362743 | 0.00022309736274300001 | 0 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 0.000223097362743 | 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 | 0.0e+00 | 1.0e+00 | 0.001968805442415 | 0.0019688054424150002 | 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 | 0.0e+00 | 1.0e+00 | 0.000302525350669 | 0.00030252535066900002 | 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 | 0.0e+00 | 1.0e+00 | 0.001975463094463 | 0.0019754630944630001 | 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 | 0.0e+00 | 1.0e+00 | 0.000309233059997 | 0.000309233059997 | 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 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.00374760458659 | 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 | 0.0e+00 | 1.0e+00 | 0.002890736790409 | 0.0028907367904090001 | 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 | 0.0e+00 | 1.0e+00 | 0.001676117356686 | 0.0016761173566859999 | 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 | 0.0e+00 | 1.0e+00 | -0.195304427242750 | -0.19530442724274999 | 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 | 0.0e+00 | 1.0e+00 | -0.240496263356153 | -0.24049626335615201 | 0 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | -0.240496263356152 | Fist/regtest-gauss/gc_.gq_.inp |
| Fist/regtest-gauss/gc_.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.186788602367862 | -0.18678860236786199 | 0 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | Fist/regtest-gauss/gc_.pcd.inp |
| Fist/regtest-gauss/gcd.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237489897094127 | -0.23748989709412699 | 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 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.2108033655014 | 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 | 0.0e+00 | 1.0e+00 | -0.141427140569007 | -0.14142714056900699 | 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 | 0.0e+00 | 1.0e+00 | -0.178953914220066 | -0.17895391422006601 | 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 | 0.0e+00 | 1.0e+00 | -0.166636417376163 | -0.166636417376163 | 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 | 0.0e+00 | 1.0e+00 | -0.157193249321371 | -0.15719324932137099 | 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 | 0.0e+00 | 1.0e+00 | 0.001676117356686 | 0.0016761173566859999 | 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 | 0.0e+00 | 1.0e+00 | 0.003912081049702 | 0.0039120810497019999 | 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 | 0.0e+00 | 1.0e+00 | -0.186788602367862 | -0.18678860236786199 | 0 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | -0.186788602367862 | Fist/regtest-gauss/pc_.gcd.inp |
| Fist/regtest-gauss/pc_.gq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.212546527552354 | -0.21254652755235401 | 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 | 0.0e+00 | 1.0e+00 | -0.190337985083343 | -0.19033798508334299 | 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 | 0.0e+00 | 1.0e+00 | -0.251871329336476 | -0.25187132933647599 | 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 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.2108033655014 | 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 | 0.0e+00 | 1.0e+00 | -0.247802765044786 | -0.24780276504478599 | 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 | 0.0e+00 | 1.0e+00 | -0.191065289715061 | -0.19106528971506101 | 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 | 0.0e+00 | 1.0e+00 | -0.213789292944910 | -0.21378929294491 | 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 | 0.0e+00 | 1.0e+00 | -0.205901899421172 | -0.20590189942117201 | 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 | 0.0e+00 | 1.0e+00 | -0.206857725628395 | -0.20685772562839499 | 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 | 0.0e+00 | 1.0e+00 | -0.206348926910702 | -0.206348926910702 | 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 | 0.0e+00 | 1.0e+00 | -0.202570939121215 | -0.20257093912121499 | 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 | 4.4e-15 | 1.0e+00 | -35.644084174653557 | -35.644084174653599 | 0 | -35.644084174653500 | -35.644084174653663 | -35.644084174653457 | -35.644084174653564 | -35.644084174653528 | -35.644084174653543 | -35.644084174653514 | -35.644084174653543 | -35.644084174653599 | -35.644084174653607 | -35.644084174653713 | -35.644084174653756 | -35.644084174653756 | -35.644084174653720 | -35.644084174653656 | -35.644084174653720 | -35.644084174653756 | -35.644084174653557 | -35.644084174653592 | -35.644084174653713 | -35.644084174653599 | -35.644084174653486 | -35.644084174653543 | -35.644084174653713 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 8.0e-10 | 4.0e-10 | 2.0e+00 | -35.644084152053679 | -35.644084151980216 | 0 | -35.644084152021364 | -35.644084152121273 | -35.644084152018692 | -35.644084165743806 | -35.644084151117326 | -35.644084151649970 | -35.644084151517340 | -35.644084151345773 | -35.644084166010970 | -35.644084152045295 | -35.644084166356031 | -35.644084151980216 | -35.644084151629592 | -35.644084150821413 | -35.644084151952391 | -35.644084152118253 | -35.644084152066213 | -35.644084151086879 | -35.644084165465344 | -35.644084151043160 | -35.644084166010970 | -35.644084152101534 | -35.644084151447579 | -35.644084151362293 | 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 | 5.1e-14 | 1.9e+02 | -35.644084203937524 | -35.644084203937929 | 0 | -35.644084203937616 | -35.644084203936686 | -35.644084203937929 | -35.644084203938483 | -35.644084203939357 | -35.644084203937922 | -35.644084203937879 | -35.644084203937716 | -35.644084203939677 | -35.644084203937624 | -35.644084203937119 | -35.644084203939073 | -35.644084203937695 | -35.644084203937119 | -35.644084203936892 | -35.644084203937453 | -35.644084203938284 | -35.644084203939116 | -35.644084203939762 | -35.644084203938057 | -35.644084203939677 | -35.644084203939450 | -35.644084203938881 | -35.644084203939414 | 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 | 8.2e-10 | 2.4e+00 | -35.644084203808582 | -35.644084203717632 | 0 | -35.644084205344832 | -35.644084202709031 | -35.644084195141353 | -35.644084203800382 | -35.644084204929399 | -35.644084202807527 | -35.644084195640758 | -35.644084203717632 | -35.644084204954716 | -35.644084205092341 | -35.644084204972302 | -35.644084203169022 | -35.644084199652980 | -35.644084198421112 | -35.644084204909255 | -35.644084174402167 | -35.644084203818224 | -35.644084205145241 | -35.644084204029980 | -35.644084196457996 | -35.644084204954716 | -35.644084195453026 | -35.644084203542626 | -35.644084203205693 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_opt_constraint_none.inp | 11 | 1.0e-10 | 7.0e-13 | 1.4e+02 | -1210.562919201514887 | -1210.562919201793 | 0 | -1210.562919202424382 | -1210.562919201622208 | -1210.562919201646082 | -1210.562919202344801 | -1210.562919201290924 | -1210.562919201642899 | -1210.562919202639932 | -1210.562919201307068 | -1210.562919201792965 | -1210.562919201619934 | -1210.562919201553541 | -1210.562919202425292 | -1210.562919202548983 | -1210.562919202048988 | -1210.562919201491013 | -1210.562919201483965 | -1210.562919201888235 | -1210.562919201972363 | -1210.562919202248395 | -1210.562919202520334 | -1210.562919201792965 | -1210.562919202424155 | -1210.562919201306390 | -1210.562919202425292 | Fist/regtest-opt/cell_opt_constraint_none.inp |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | 3.9e-13 | 2.6e+02 | -1210.460826328278017 | -1210.4608263284777 | 0 | -1210.460826328303938 | -1210.460826328533585 | -1210.460826328477651 | -1210.460826328280518 | -1210.460826328942858 | -1210.460826328100893 | -1210.460826328748226 | -1210.460826328303938 | -1210.460826328944449 | -1210.460826328694793 | -1210.460826328303710 | -1210.460826328280518 | -1210.460826328489929 | -1210.460826328176836 | -1210.460826328709345 | -1210.460826328715939 | -1210.460826328856456 | -1210.460826328529947 | -1210.460826328781877 | -1210.460826328279609 | -1210.460826328944449 | -1210.460826328279154 | -1210.460826328303940 | -1210.460826328280518 | Fist/regtest-opt/cell_opt_constraint_xy.inp |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | 1.2e-13 | 8.7e+02 | -1210.524637046745283 | -1210.5246370468847 | 0 | -1210.524637046745966 | -1210.524637046956514 | -1210.524637046946509 | -1210.524637046745511 | -1210.524637046935368 | -1210.524637046931048 | -1210.524637046952193 | -1210.524637046745738 | -1210.524637046745738 | -1210.524637046940143 | -1210.524637046745283 | -1210.524637046745283 | -1210.524637046906264 | -1210.524637046918770 | -1210.524637046948556 | -1210.524637046869429 | -1210.524637046952876 | -1210.524637046884664 | -1210.524637046967428 | -1210.524637046746193 | -1210.524637046745738 | -1210.524637046745738 | -1210.524637046745280 | -1210.524637046745283 | Fist/regtest-opt/cell_opt_constraint_z.inp |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | 3.2e-15 | 1.0e+00 | -35.644084205321462 | -35.644084205321562 | 0 | -35.644084205321469 | -35.644084205321462 | -35.644084205321462 | -35.644084205321647 | -35.644084205321633 | -35.644084205321562 | -35.644084205321562 | -35.644084205321604 | -35.644084205321668 | -35.644084205321647 | -35.644084205321477 | -35.644084205321533 | -35.644084205321519 | -35.644084205321519 | -35.644084205321519 | -35.644084205321505 | -35.644084205321576 | -35.644084205321590 | -35.644084205321676 | -35.644084205321477 | -35.644084205321668 | -35.644084205321576 | -35.644084205321569 | -35.644084205321562 | Fist/regtest-opt/cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 3.2e-15 | 1.0e+00 | -35.644084205340675 | -35.644084205340718 | 0 | -35.644084205340604 | -35.644084205340761 | -35.644084205340619 | -35.644084205340718 | -35.644084205340675 | -35.644084205340697 | -35.644084205340718 | -35.644084205340704 | -35.644084205340761 | -35.644084205340789 | -35.644084205340782 | -35.644084205340832 | -35.644084205340775 | -35.644084205340711 | -35.644084205340675 | -35.644084205340810 | -35.644084205340747 | -35.644084205340704 | -35.644084205340732 | -35.644084205340661 | -35.644084205340761 | -35.644084205340718 | -35.644084205340697 | -35.644084205340647 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 2.0e-14 | 7.8e-15 | 2.0e+00 | -35.644084195146633 | -35.644084195146732 | 0 | -35.644084195146647 | -35.644084195146561 | -35.644084195146604 | -35.644084195146682 | -35.644084195146654 | -35.644084195146739 | -35.644084195146760 | -35.644084195146640 | -35.644084195146796 | -35.644084195146810 | -35.644084195146732 | -35.644084195146746 | -35.644084195147009 | -35.644084195147002 | -35.644084195146824 | -35.644084195146696 | -35.644084195146824 | -35.644084195146597 | -35.644084195146654 | -35.644084195146711 | -35.644084195146796 | -35.644084195146732 | -35.644084195146732 | -35.644084195146796 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 1.0e-11 | 3.4e-12 | 3.0e+00 | -35.644084204213243 | -35.644084204254483 | 0 | -35.644084204134714 | -35.644084204206720 | -35.644084204257140 | -35.644084204265319 | -35.644084204255613 | -35.644084204263635 | -35.644084204249445 | -35.644084204254483 | -35.644084204173893 | -35.644084204261937 | -35.644084204244017 | -35.644084204242098 | -35.644084204214415 | -35.644084204251726 | -35.644084204255215 | -35.644084204259890 | -35.644084204265290 | -35.644084204220896 | -35.644084204263692 | -35.644084204216469 | -35.644084204173893 | -35.644084204264360 | -35.644084204194030 | -35.644084204257624 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.6e-09 | 2.6e+00 | -35.644084195558335 | -35.644084190255285 | 0 | -35.644084188789833 | -35.644084200329097 | -35.644084197358545 | -35.644084201563487 | -35.644084190255285 | -35.644084190599592 | -35.644084184598533 | -35.644084203654643 | -35.644084155640492 | -35.644084192780824 | -35.644084186094801 | -35.644084154027937 | -35.644084187238541 | -35.644084187728531 | -35.644084134845109 | -35.644084197093072 | -35.644084186996402 | -35.644084188857121 | -35.644084197327729 | -35.644084177575358 | -35.644084155640492 | -35.644084192103506 | -35.644084204718368 | -35.644084196328798 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | 5.0e-11 | 2.0e+00 | -129.12247913626771 | -129.12247913577087 | 0 | -129.122479135426687 | -129.122479137171666 | -129.122479134989987 | -129.122479137065056 | -129.122479135770874 | -129.122479134368461 | -129.122479136677356 | -129.122479135135876 | -129.122479134646625 | -129.122479134399754 | -129.122479142045734 | -129.122479136372249 | -129.122479134227007 | -129.122479137370277 | -129.122479138377173 | -129.122479134321253 | -129.122479142196426 | -129.122479134836567 | -129.122479136248955 | -129.122479141063707 | -129.122479134646625 | -129.122479135437231 | -129.122479129729868 | -129.122479136154254 | Fist/regtest-opt/cell_sym_cubic.inp |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | 1.3e-10 | 3.1e+01 | -129.05206532770148 | -129.05206533115691 | 0 | -129.052065328152281 | -129.052065330790526 | -129.052065326475088 | -129.052065333884315 | -129.052065331156911 | -129.052065328556012 | -129.052065328496042 | -129.052065320816524 | -129.052065338849729 | -129.052065331489132 | -129.052065338038403 | -129.052065340359690 | -129.052065332232985 | -129.052065325073670 | -129.052065331242261 | -129.052065322329099 | -129.052065321432337 | -129.052065331434733 | -129.052065332142064 | -129.052065329129732 | -129.052065338849729 | -129.052065314304684 | -129.052065325518640 | -129.052065340927300 | Fist/regtest-opt/cell_sym_hexagonal.inp |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | 3.8e-10 | 8.0e+00 | -129.28637033131494 | -129.28637032342871 | 0 | -129.286370283533103 | -129.286370347844354 | -129.286370331960683 | -129.286370305994666 | -129.286370345516389 | -129.286370323428713 | -129.286370312423941 | -129.286370323030326 | -129.286370346527576 | -129.286370325972371 | -129.286370341903023 | -129.286370335086815 | -129.286370338178045 | -129.286370324999609 | -129.286370313296999 | -129.286370287942702 | -129.286370337809785 | -129.286370299359021 | -129.286370319470791 | -129.286370274863316 | -129.286370346527576 | -129.286370326984667 | -129.286370296700085 | -129.286370305914829 | Fist/regtest-opt/cell_sym_monoclinic.inp |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | 1.4e-12 | 2.1e+03 | -129.23692670296523 | -129.23692670290029 | 0 | -129.236926702946761 | -129.236926702834296 | -129.236926702949660 | -129.236926702900291 | -129.236926702898927 | -129.236926702918680 | -129.236926702929935 | -129.236926702923540 | -129.236926702947983 | -129.236926702916122 | -129.236926702821165 | -129.236926702885569 | -129.236926702789077 | -129.236926702743546 | -129.236926702713333 | -129.236926702802805 | -129.236926702807807 | -129.236926702942242 | -129.236926702946619 | -129.236926702783052 | -129.236926702947983 | -129.236926702994282 | -129.236926702832591 | -129.236926702824007 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | 6.4e-10 | 6.2e+00 | -129.28637032411459 | -129.28637033291483 | 0 | -129.286370307640595 | -129.286370346259957 | -129.286370337986767 | -129.286370288460262 | -129.286370350189117 | -129.286370304146402 | -129.286370294601028 | -129.286370332914828 | -129.286370326396309 | -129.286370327848942 | -129.286370348047996 | -129.286370333831229 | -129.286370344343396 | -129.286370334492517 | -129.286370346250010 | -129.286370332773032 | -129.286370249833908 | -129.286370344693893 | -129.286370316275764 | -129.286370329830589 | -129.286370326396309 | -129.286370333086950 | -129.286370355114514 | -129.286370305491175 | Fist/regtest-opt/cell_sym_none.inp |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | 7.3e-12 | 1.4e+00 | -129.28636945323004 | -129.28636945356538 | 0 | -129.286369453592357 | -129.286369452616356 | -129.286369453682198 | -129.286369453664264 | -129.286369453565385 | -129.286369453688764 | -129.286369453613332 | -129.286369453590851 | -129.286369453606625 | -129.286369453586019 | -129.286369452990982 | -129.286369453436890 | -129.286369452655947 | -129.286369452739962 | -129.286369452998258 | -129.286369452809367 | -129.286369452705969 | -129.286369453731993 | -129.286369453752201 | -129.286369452896793 | -129.286369453606625 | -129.286369453637832 | -129.286369453329030 | -129.286369453100860 | Fist/regtest-opt/cell_sym_orthorhombic.inp |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | 6.4e-14 | 1.6e+00 | -129.03437105082563 | -129.03437105082753 | 0 | -129.034371050829918 | -129.034371050824745 | -129.034371050828128 | -129.034371050827531 | -129.034371050828554 | -129.034371050829066 | -129.034371050828781 | -129.034371050829350 | -129.034371050829407 | -129.034371050829151 | -129.034371050819942 | -129.034371050820766 | -129.034371050825484 | -129.034371050819601 | -129.034371050820937 | -129.034371050825683 | -129.034371050819232 | -129.034371050828270 | -129.034371050828724 | -129.034371050820880 | -129.034371050829407 | -129.034371050829776 | -129.034371050824831 | -129.034371050821733 | Fist/regtest-opt/cell_sym_rhombohedral.inp |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | 1.0e-09 | 2.0e+00 | -129.2369243617301 | -129.23692436798507 | 0 | -129.236924341350942 | -129.236924443905139 | -129.236924367985068 | -129.236924369002026 | -129.236924364605159 | -129.236924351075288 | -129.236924370006136 | -129.236924324824713 | -129.236924335320424 | -129.236924332130087 | -129.236924492203059 | -129.236924445798820 | -129.236924483997427 | -129.236924445155125 | -129.236924456200029 | -129.236924438405850 | -129.236924497196185 | -129.236924315528313 | -129.236924350684831 | -129.236924491121755 | -129.236924335320424 | -129.236924353631792 | -129.236924349681402 | -129.236924444425256 | Fist/regtest-opt/cell_sym_tetragonal.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | 9.5e-10 | 2.1e+00 | -129.2369243617301 | -129.23692436900203 | 0 | -129.236924341350942 | -129.236924444976438 | -129.236924369822475 | -129.236924369002026 | -129.236924376071556 | -129.236924359624965 | -129.236924308531485 | -129.236924324824713 | -129.236924335320424 | -129.236924323517201 | -129.236924492203059 | -129.236924445798820 | -129.236924432014291 | -129.236924465573082 | -129.236924451175497 | -129.236924441058818 | -129.236924429068011 | -129.236924331535590 | -129.236924335551691 | -129.236924491121755 | -129.236924335320424 | -129.236924353631792 | -129.236924349681402 | -129.236924444425256 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | 7.7e-09 | 2.6e+00 | -129.22195126442756 | -129.22195127199075 | 0 | -129.221950278993546 | -129.221951290752372 | -129.221951271990747 | -129.221951274526475 | -129.221951264713255 | -129.221951272408404 | -129.221951269384022 | -129.221950279007785 | -129.221951264416134 | -129.221951264056827 | -129.221951282714258 | -129.221951280593771 | -129.221951281198500 | -129.221951283314496 | -129.221950279059399 | -129.221951286323019 | -129.221951290023327 | -129.221950279058035 | -129.221951271947830 | -129.221951270370454 | -129.221951264416134 | -129.221951272178728 | -129.221950279378063 | -129.221951293662414 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp |
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | 4.1e-14 | 2.5e+00 | -129.12318608682179 | -129.12318608682304 | 0 | -129.123186086819317 | -129.123186086823040 | -129.123186086822699 | -129.123186086820596 | -129.123186086823040 | -129.123186086820510 | -129.123186086823722 | -129.123186086817924 | -129.123186086819970 | -129.123186086817782 | -129.123186086822869 | -129.123186086827559 | -129.123186086826820 | -129.123186086828071 | -129.123186086827047 | -129.123186086825598 | -129.123186086825683 | -129.123186086823409 | -129.123186086820681 | -129.123186086827445 | -129.123186086819970 | -129.123186086819089 | -129.123186086819487 | -129.123186086823921 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | 3.5e-10 | 5.8e+00 | -129.28637032103501 | -129.28637032639631 | 0 | -129.286370307640595 | -129.286370357460555 | -129.286370330436625 | -129.286370288460262 | -129.286370301500938 | -129.286370320288370 | -129.286370306885516 | -129.286370332914828 | -129.286370326396309 | -129.286370304206883 | -129.286370348047996 | -129.286370333831229 | -129.286370353165182 | -129.286370340457978 | -129.286370290227836 | -129.286370338200783 | -129.286370325622840 | -129.286370304484592 | -129.286370281644508 | -129.286370329830589 | -129.286370326396309 | -129.286370333086950 | -129.286370355114514 | -129.286370305491175 | Fist/regtest-opt/cell_sym_triclinic.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 1.5e-15 | 1.0e+00 | -34.187394923767854 | -34.187394923767869 | 0 | -34.187394923767869 | -34.187394923767897 | -34.187394923767854 | -34.187394923767854 | -34.187394923767869 | -34.187394923767854 | -34.187394923767854 | -34.187394923767869 | -34.187394923767862 | -34.187394923767854 | -34.187394923767918 | -34.187394923767904 | -34.187394923767911 | -34.187394923767918 | -34.187394923767911 | -34.187394923767897 | -34.187394923767883 | -34.187394923767883 | -34.187394923767854 | -34.187394923767904 | -34.187394923767862 | -34.187394923767854 | -34.187394923767897 | -34.187394923767911 | 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 | 4.4e-09 | 4.5e+00 | -34.187395701823966 | -34.187395704985633 | 0 | -34.187395759453125 | -34.187395704290786 | -34.187395727476321 | -34.187395701629008 | -34.187395704612968 | -34.187395701939273 | -34.187395701728356 | -34.187395836786678 | -34.187395730204095 | -34.187395702290353 | -34.187395704985633 | -34.187395798653661 | -34.187395704174214 | -34.187395704091571 | -34.187395776766714 | -34.187395723379261 | -34.187395704340744 | -34.187395810474520 | -34.187395702187700 | -34.187395713061328 | -34.187395730204095 | -34.187395856906456 | -34.187395693745508 | -34.187395757986557 | 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 | 1.3e-12 | 1.6e+00 | -34.187395859433593 | -34.187395859431263 | 0 | -34.187395859430808 | -34.187395859429131 | -34.187395859426935 | -34.187395859437366 | -34.187395859442191 | -34.187395859443441 | -34.187395859434751 | -34.187395859430424 | -34.187395859440826 | -34.187395859454149 | -34.187395859426367 | -34.187395859431263 | -34.187395859426481 | -34.187395859435100 | -34.187395859428030 | -34.187395859429984 | -34.187395859433963 | -34.187395859424811 | -34.187395859439548 | -34.187395859426566 | -34.187395859440826 | -34.187395859430424 | -34.187395859438176 | -34.187395859475323 | 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 | 5.7e-10 | 3.5e+00 | -34.187395863249009 | -34.187395864688902 | 0 | -34.187395867798195 | -34.187395856437412 | -34.187395867542470 | -34.187395865640362 | -34.187395867809208 | -34.187395864688902 | -34.187395864970760 | -34.187395845080722 | -34.187395865535372 | -34.187395864074681 | -34.187395864645211 | -34.187395861497237 | -34.187395864994507 | -34.187395867178019 | -34.187395864741212 | -34.187395863308311 | -34.187395864782616 | -34.187395864089851 | -34.187395865031569 | -34.187395864362209 | -34.187395865535372 | -34.187395862264502 | -34.187395864028716 | -34.187395856383638 | 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 | 2.5e-15 | 1.0e+00 | -34.187395867233498 | -34.187395867233505 | 0 | -34.187395867233505 | -34.187395867233434 | -34.187395867233512 | -34.187395867233519 | -34.187395867233533 | -34.187395867233533 | -34.187395867233533 | -34.187395867233498 | -34.187395867233505 | -34.187395867233526 | -34.187395867233448 | -34.187395867233448 | -34.187395867233462 | -34.187395867233420 | -34.187395867233441 | -34.187395867233420 | -34.187395867233441 | -34.187395867233519 | -34.187395867233512 | -34.187395867233434 | -34.187395867233505 | -34.187395867233519 | -34.187395867233448 | -34.187395867233434 | Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 2.5e-15 | 1.0e+00 | -34.187395869049013 | -34.187395869049027 | 0 | -34.187395869049027 | -34.187395869048999 | -34.187395869049034 | -34.187395869049027 | -34.187395869049041 | -34.187395869049041 | -34.187395869049070 | -34.187395869049034 | -34.187395869049041 | -34.187395869049027 | -34.187395869048999 | -34.187395869048999 | -34.187395869049013 | -34.187395869048984 | -34.187395869049013 | -34.187395869049013 | -34.187395869048991 | -34.187395869049027 | -34.187395869049027 | -34.187395869049013 | -34.187395869049041 | -34.187395869049027 | -34.187395869048942 | -34.187395869048949 | Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp | 11 | 5.0e-11 | 2.4e-11 | 2.1e+00 | -34.187395868578747 | -34.187395868578889 | 0 | -34.187395868578712 | -34.187395869390542 | -34.187395869389960 | -34.187395868578825 | -34.187395869390897 | -34.187395868578790 | -34.187395868578683 | -34.187395868578747 | -34.187395869391281 | -34.187395869389576 | -34.187395869391871 | -34.187395868578804 | -34.187395869391423 | -34.187395869393001 | -34.187395868574093 | -34.187395869391707 | -34.187395868578790 | -34.187395868578683 | -34.187395868578690 | -34.187395868578889 | -34.187395869391281 | -34.187395868578776 | -34.187395868578712 | -34.187395869392546 | Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp | 11 | 1.0e-14 | 1.2e-15 | 1.0e+00 | -34.18739586621215 | -34.187395866212164 | 0 | -34.187395866212192 | -34.187395866212185 | -34.187395866212199 | -34.187395866212199 | -34.187395866212185 | -34.187395866212135 | -34.187395866212164 | -34.187395866212142 | -34.187395866212164 | -34.187395866212128 | -34.187395866212150 | -34.187395866212164 | -34.187395866212121 | -34.187395866212178 | -34.187395866212121 | -34.187395866212206 | -34.187395866212164 | -34.187395866212121 | -34.187395866212178 | -34.187395866212199 | -34.187395866212164 | -34.187395866212135 | -34.187395866212164 | -34.187395866212185 | Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.8e-09 | 2.2e+00 | -34.187395819688689 | -34.187395816041466 | 0 | -34.187395784383078 | -34.187395827631839 | -34.187395842835464 | -34.187395810277046 | -34.187395795435300 | -34.187395838819889 | -34.187395837211653 | -34.187395786326405 | -34.187395816041466 | -34.187395838702642 | -34.187395826948716 | -34.187395808148381 | -34.187395754800654 | -34.187395819325680 | -34.187395805750143 | -34.187395788846786 | -34.187395817249843 | -34.187395806511397 | -34.187395844230842 | -34.187395833760796 | -34.187395816041466 | -34.187395842449703 | -34.187395836826013 | -34.187395783090857 | Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 2.1e-15 | 1.0e+00 | -34.165775691654950 | -34.165775691654957 | 0 | -34.165775691654950 | -34.165775691655021 | -34.165775691654957 | -34.165775691654950 | -34.165775691654950 | -34.165775691654957 | -34.165775691654950 | -34.165775691654943 | -34.165775691654950 | -34.165775691654950 | -34.165775691655014 | -34.165775691655021 | -34.165775691655028 | -34.165775691655021 | -34.165775691655014 | -34.165775691655014 | -34.165775691655014 | -34.165775691654964 | -34.165775691654957 | -34.165775691655021 | -34.165775691654950 | -34.165775691654950 | -34.165775691654943 | -34.165775691655028 | Fist/regtest-opt/cs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 7.5e-15 | 2.0e+00 | -34.165775860241943 | -34.165775860241965 | 0 | -34.165775860241972 | -34.165775860242043 | -34.165775860241908 | -34.165775860241958 | -34.165775860241929 | -34.165775860241872 | -34.165775860241958 | -34.165775860241929 | -34.165775860242022 | -34.165775860241936 | -34.165775860242171 | -34.165775860241986 | -34.165775860242029 | -34.165775860242221 | -34.165775860241986 | -34.165775860242022 | -34.165775860241894 | -34.165775860241837 | -34.165775860241858 | -34.165775860241979 | -34.165775860242022 | -34.165775860241929 | -34.165775860241965 | -34.165775860241943 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-11 | 8.8e-12 | 1.1e+00 | -34.165775838192260 | -34.165775838192275 | 0 | -34.165775838192239 | -34.165775838192289 | -34.165775838192253 | -34.165775838192225 | -34.165775838192282 | -34.165775838192268 | -34.165775838192239 | -34.165775838192239 | -34.165775838192303 | -34.165775838192268 | -34.165775838192324 | -34.165775838192275 | -34.165775838192289 | -34.165775838192310 | -34.165775838192310 | -34.165775838192275 | -34.165775838192303 | -34.165775838192239 | -34.165775838192246 | -34.165775838192317 | -34.165775838192303 | -34.165775838192239 | -34.165775838492536 | -34.165775838192268 | Fist/regtest-opt/cs_geo_opt_cg_fit.inp |
| Fist/regtest-opt/cs_geo_opt_cg_gold.inp | 11 | 1.0e-14 | 2.1e-15 | 1.0e+00 | -34.165775835825670 | -34.165775835825698 | 0 | -34.165775835825684 | -34.165775835825713 | -34.165775835825698 | -34.165775835825684 | -34.165775835825656 | -34.165775835825698 | -34.165775835825706 | -34.165775835825720 | -34.165775835825698 | -34.165775835825698 | -34.165775835825677 | -34.165775835825769 | -34.165775835825720 | -34.165775835825698 | -34.165775835825720 | -34.165775835825677 | -34.165775835825720 | -34.165775835825656 | -34.165775835825634 | -34.165775835825684 | -34.165775835825698 | -34.165775835825720 | -34.165775835825684 | -34.165775835825684 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | 4.0e-15 | 1.0e+00 | -34.165775670048319 | -34.165775670048305 | 0 | -34.165775670048291 | -34.165775670048284 | -34.165775670048319 | -34.165775670048291 | -34.165775670048305 | -34.165775670048284 | -34.165775670048305 | -34.165775670048284 | -34.165775670048284 | -34.165775670048333 | -34.165775670048326 | -34.165775670048284 | -34.165775670048312 | -34.165775670048440 | -34.165775670048284 | -34.165775670048347 | -34.165775670048376 | -34.165775670048347 | -34.165775670048291 | -34.165775670048305 | -34.165775670048284 | -34.165775670048312 | -34.165775670048333 | -34.165775670048362 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | 2.4e-15 | 1.0e+00 | -35.282422070543703 | -35.282422070543703 | 0 | -35.282422070543753 | -35.282422070543618 | -35.282422070543710 | -35.282422070543703 | -35.282422070543724 | -35.282422070543717 | -35.282422070543710 | -35.282422070543696 | -35.282422070543724 | -35.282422070543724 | -35.282422070543667 | -35.282422070543667 | -35.282422070543710 | -35.282422070543703 | -35.282422070543682 | -35.282422070543696 | -35.282422070543703 | -35.282422070543696 | -35.282422070543724 | -35.282422070543653 | -35.282422070543724 | -35.282422070543696 | -35.282422070543738 | -35.282422070543632 | Fist/regtest-opt/geo_opt_bfgs.inp |
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 5.4e-15 | 2.0e+00 | -35.282422123859703 | -35.282422123859682 | 0 | -35.282422123859625 | -35.282422123859625 | -35.282422123859725 | -35.282422123859668 | -35.282422123859668 | -35.282422123859682 | -35.282422123859696 | -35.282422123859682 | -35.282422123859618 | -35.282422123859654 | -35.282422123859718 | -35.282422123859746 | -35.282422123859654 | -35.282422123859682 | -35.282422123859703 | -35.282422123859845 | -35.282422123859874 | -35.282422123859604 | -35.282422123859710 | -35.282422123859597 | -35.282422123859618 | -35.282422123859639 | -35.282422123859753 | -35.282422123859774 | Fist/regtest-opt/geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-12 | 1.7e-14 | 5.9e+01 | -35.2824221258401 | -35.282422125840114 | 0 | -35.282422125840135 | -35.282422125840043 | -35.282422125840142 | -35.282422125840121 | -35.282422125840128 | -35.282422125840128 | -35.282422125840121 | -35.282422125840142 | -35.282422125840121 | -35.282422125840114 | -35.282422125840000 | -35.282422125839972 | -35.282422125839986 | -35.282422125839993 | -35.282422125840000 | -35.282422125840029 | -35.282422125840050 | -35.282422125840114 | -35.282422125840142 | -35.282422125839958 | -35.282422125840121 | -35.282422125840121 | -35.282422125840711 | -35.282422125840000 | Fist/regtest-opt/geo_opt_cg_fit.inp |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | 3.2e-15 | 1.0e+00 | -35.282422125930793 | -35.282422125930758 | 0 | -35.282422125930729 | -35.282422125930829 | -35.282422125930701 | -35.282422125930715 | -35.282422125930722 | -35.282422125930722 | -35.282422125930722 | -35.282422125930708 | -35.282422125930758 | -35.282422125930751 | -35.282422125930864 | -35.282422125930822 | -35.282422125930829 | -35.282422125930843 | -35.282422125930829 | -35.282422125930829 | -35.282422125930843 | -35.282422125930701 | -35.282422125930758 | -35.282422125930871 | -35.282422125930758 | -35.282422125930722 | -35.282422125930786 | -35.282422125930857 | Fist/regtest-opt/geo_opt_cg_gold.inp |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -35.282422125160856 | -35.282422125160906 | 0 | -35.282422125160863 | -35.282422125160892 | -35.282422125160906 | -35.282422125160892 | -35.282422125160878 | -35.282422125160942 | -35.282422125160906 | -35.282422125160878 | -35.282422125160942 | -35.282422125160949 | -35.282422125160906 | -35.282422125160899 | -35.282422125160934 | -35.282422125160963 | -35.282422125160970 | -35.282422125160906 | -35.282422125160878 | -35.282422125160892 | -35.282422125160920 | -35.282422125160934 | -35.282422125160942 | -35.282422125160913 | -35.282422125160956 | -35.282422125160920 | Fist/regtest-opt/geo_opt_lbfgs.inp |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | 9.3e-09 | 1.1e+00 | -136.663104867266583 | -136.66310486726644 | 0 | -136.663104867266810 | -136.663104867265758 | -136.663104867266810 | -136.663104867266270 | -136.663104867266185 | -136.663104867266583 | -136.663104867266810 | -136.663104867266753 | -136.663104867266441 | -136.663104867266242 | -136.663104867266156 | -136.663104867265673 | -136.663104867266526 | -136.663104867266554 | -136.663104867266668 | -136.663104867266810 | -136.663104867266270 | -136.663104867266497 | -136.663104867266185 | -136.663104867265815 | -136.663104867266441 | -136.663104867266355 | -136.663103600768295 | -136.663104867266725 | Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp |
| Fist/regtest-plumed2/water.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000549916245559 | -0.00054991624555900001 | 0 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | -0.000549916245559 | Fist/regtest-plumed2/water.inp | |||||||||||
| Fist/regtest-pol/H2O-dimer-dangchang.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707149464407E-02 | -0.0070714946440699998 | 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 | 3.8e-12 | 2.1e+00 | -2.64972264736 | -2.64972264736 | 0 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264736E+01 | -0.264972264737E+01 | -0.264972264737E+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 | -0.264972264737E+01 | Fist/regtest-pol/H2OandI-dangchang.inp |
| Fist/regtest-pol/deca_cg.inp | 11 | 1.0e-14 | 1.4e-15 | 1.0e+00 | -0.710872118265617 | -0.71087211826561703 | 0 | -0.710872118265618 | -0.710872118265616 | -0.710872118265618 | -0.710872118265618 | -0.710872118265618 | -0.710872118265617 | -0.710872118265617 | -0.710872118265618 | -0.710872118265617 | -0.710872118265617 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265617 | -0.710872118265617 | -0.710872118265616 | -0.710872118265617 | -0.710872118265618 | -0.710872118265618 | -0.710872118265616 | Fist/regtest-pol/deca_cg.inp |
| Fist/regtest-pol/deca_sc.inp | 11 | 2.0e-14 | 1.2e-14 | 1.7e+00 | -0.25277947127245998 | -0.25277947127245698 | 0 | -0.252779471272457 | -0.252779471272459 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272457 | -0.252779471272459 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272460 | -0.252779471272457 | -0.252779471272457 | -0.252779471272459 | -0.252779471272457 | -0.252779471272457 | -0.252779471272460 | -0.252779471272460 | Fist/regtest-pol/deca_sc.inp |
| Fist/regtest-pol/ethanol_cg.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.092377428773621 | -0.092377428773620998 | 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 | 0.0e+00 | 1.0e+00 | -0.092377428770884 | -0.092377428770883993 | 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 | 0.0e+00 | 1.0e+00 | 1.310083443876858 | 1.310083443876858 | 0 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | 1.310083443876858 | Fist/regtest-pol/fli_small1.inp |
| Fist/regtest-pol/fli_small2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.280532103030175 | -0.28053210303017501 | 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 | 0.0e+00 | 1.0e+00 | -0.204261021617205 | -0.204261021617205 | 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 | 0.0e+00 | 1.0e+00 | -0.117512040363E+01 | -1.17512040363 | 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 | 3.1e-14 | 1.9e+00 | -160.30385418395463 | -160.3038541839548 | 0 | -160.303854183954797 | -160.303854183949824 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183949824 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183954797 | -160.303854183954797 | -160.303854183949824 | -160.303854183954797 | -160.303854183954797 | -160.303854183954883 | -160.303854183949881 | Fist/regtest-pol/nacl_cg.inp |
| Fist/regtest-pol/nacl_sc.inp | 11 | 3.0e-14 | 1.7e-14 | 1.7e+00 | -160.30385418386331 | -160.30385418386408 | 0 | -160.303854183864075 | -160.303854183861290 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183864075 | -160.303854183861290 | -160.303854183861347 | -160.303854183861347 | -160.303854183861347 | -160.303854183861347 | -160.303854183861347 | -160.303854183861347 | -160.303854183864075 | -160.303854183864075 | -160.303854183861290 | -160.303854183864075 | -160.303854183864075 | -160.303854183863308 | -160.303854183861347 | Fist/regtest-pol/nacl_sc.inp |
| Fist/regtest-pol/quartz_cg.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110910625643E+02 | 11.0910625643 | 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 | 0.0e+00 | 1.0e+00 | 0.110910625668E+02 | 11.0910625668 | 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 | 0.0e+00 | 1.0e+00 | 1232949.871903293998912 | 1232949.871903294 | 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 | 1.8e-16 | 1.0e+00 | 20978908949.261906 | 20978908949.261906 | 0 | 20978908949.261902 | 20978908949.261906 | 20978908949.261909 | 20978908949.2619 | 20978908949.2619 | 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 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | LIBTEST/dbcsr_blocks_01.inp | |
| LIBTEST/dbcsr_blocks_02.inp | 58 | 1.0e-14 | 2.0e-15 | 1.0e+00 | 21229174127.238159 | 21229174127.238159 | 0 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.2382 | 21229174127.2382 | 21229174127.238155 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | LIBTEST/dbcsr_blocks_02.inp | |
| LIBTEST/dbcsr_blocks_03.inp | 58 | 1.0e-14 | 1.4e-15 | 1.0e+00 | 21561533688.640675 | 21561533688.640671 | 0 | 21561533688.640671 | 21561533688.640675 | 21561533688.640671 | 21561533688.6407 | 21561533688.6407 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640675 | 21561533688.640675 | 21561533688.640675 | 21561533688.640675 | 21561533688.640675 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | LIBTEST/dbcsr_blocks_03.inp | |
| LIBTEST/dbcsr_blocks_04.inp | 58 | 1.0e-14 | 2.0e-15 | 1.0e+00 | 21304439095.77774 | 21304439095.77774 | 0 | 21304439095.777740 | 21304439095.777740 | 21304439095.777740 | 21304439095.7777 | 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 | 21304439095.777740 | LIBTEST/dbcsr_blocks_04.inp | |
| LIBTEST/dbcsr_blocks_05.inp | 58 | 1.0e-14 | 1.8e-15 | 1.0e+00 | 21455488291.450737 | 21455488291.450737 | 0 | 21455488291.450737 | 21455488291.450737 | 21455488291.450737 | 21455488291.4507 | 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 | 21455488291.450737 | LIBTEST/dbcsr_blocks_05.inp | |
| LIBTEST/dbcsr_order_N.inp | 58 | 1.0e-14 | 6.5e-15 | 1.0e+00 | 1910924.8949438382 | 1910924.8949438382 | 0 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438382 | 1910924.89494384 | 1910924.89494384 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438259 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438259 | 1910924.8949438382 | 1910924.8949438382 | 1910924.8949438259 | LIBTEST/dbcsr_order_N.inp | |
| LIBTEST/dbcsr_types_01.inp | 58 | 1.0e-14 | 1.3e-15 | 1.0e+00 | 272584373.29241335 | 272584373.29241335 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_01.inp | |
| LIBTEST/dbcsr_types_02.inp | 58 | 1.0e-14 | 1.3e-15 | 1.0e+00 | 272584373.29241335 | 272584373.29241335 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_02.inp | |
| LIBTEST/dbcsr_types_03.inp | 58 | 1.0e-14 | 1.3e-15 | 1.0e+00 | 272584373.29241335 | 272584373.29241335 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_03.inp | |
| LIBTEST/dbcsr_types_04.inp | 58 | 1.0e-14 | 1.3e-15 | 1.0e+00 | 272584373.29241335 | 272584373.29241335 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_04.inp | |
| LIBTEST/dbcsr_types_05.inp | 58 | 1.0e-14 | 1.3e-15 | 1.0e+00 | 272584373.29241335 | 272584373.29241335 | 0 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.292413 | 272584373.292413 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_05.inp | |
| MC/regtest/GEMC_NVT_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.49803069 | 0.49803069 | 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 | 0.0e+00 | 1.0e+00 | 0.49826574 | 0.49826574000000001 | 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 | 0.0e+00 | 1.0e+00 | 0.55872200 | 0.55872200000000005 | 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 | 0.0e+00 | 1.0e+00 | -51.34794469 | -51.347944689999999 | 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 | 1.8e-15 | 1.0e+04 | -123.507143733373496 | -123.50714373337345 | 0 | -123.50714373337343 | -123.50714373337350 | -123.50714373337341 | -123.50714373337351 | -123.50714373337360 | -123.50714373337350 | -123.50714373337341 | -123.50714373337368 | -123.50714373337354 | -123.50714373337347 | -123.50714373337335 | -123.50714373337341 | -123.50714373337348 | -123.50714373337354 | -123.50714373337343 | -123.50714373337343 | -123.50714373337354 | -123.50714373337341 | -123.50714373337345 | -123.50714373337341 | -123.50714373337354 | -123.50714373337345 | -123.50714373337351 | -123.50714373337343 | MC/regtest/MC_QS_cluster.inp |
| MC/regtest/MC_QS_restart.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -51.34909000 | -51.349089999999997 | 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 | 0.0e+00 | 1.0e+00 | 0.55333815 | 0.55333814999999997 | 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 | 0.0e+00 | 1.0e+00 | 0.38566238 | 0.38566238000000003 | 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 | 0.0e+00 | 1.0e+00 | -2.49775342 | -2.49775342 | 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 | 0.0e+00 | 1.0e+00 | -.723498E+03 | -723.49800000000005 | 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 | 1.1e-11 | 2.7e+00 | -0.25722568775297999 | -0.25722568775221999 | 0 | -0.25722568775299 | -0.25722568775307 | -0.25722568775307 | -0.25722568775186 | -0.25722568775180 | -0.25722568775065 | -0.25722568775255 | -0.25722568775511 | -0.25722568775088 | -0.25722568775137 | -0.25722568775511 | -0.25722568775088 | -0.25722568775137 | -0.25722568775262 | -0.25722568775007 | -0.25722568775375 | -0.25722568775378 | -0.25722568775222 | -0.25722568775137 | -0.25722568775253 | -0.25722568775088 | -0.25722568775319 | -0.25722568775235 | -0.25722568775068 | NEB/regtest-1/2gly_B-NEB.inp |
| NEB/regtest-1/2gly_CI-NEB.inp | 10 | 5.0e-12 | 1.8e-12 | 2.8e+00 | -0.18925537289823 | -0.18925537289845001 | 0 | -0.18925537289824 | -0.18925537289822 | -0.18925537289822 | -0.18925537289846 | -0.18925537289846 | -0.18925537289845 | -0.18925537289844 | -0.18925537289845 | -0.18925537289843 | -0.18925537289879 | -0.18925537289845 | -0.18925537289843 | -0.18925537289879 | -0.18925537289845 | -0.18925537289846 | -0.18925537289847 | -0.18925537289846 | -0.18925537289821 | -0.18925537289878 | -0.18925537289845 | -0.18925537289843 | -0.18925537289847 | -0.18925537289845 | -0.18925537289844 | NEB/regtest-1/2gly_CI-NEB.inp |
| NEB/regtest-1/2gly_EB-NEB.inp | 10 | 2.0e-03 | 1.0e-03 | 1.9e+00 | 49.324084228911509 | 49.324084228912547 | 0 | 49.27319370383622 | 49.27319370383622 | 49.27319370383622 | 49.27319370383319 | 49.27319370383319 | 49.27319370383519 | 49.27319370383391 | 49.32408422891449 | 49.32408422891413 | 49.32408422891255 | 49.32408422891449 | 49.32408422891413 | 49.32408422891255 | 49.32408422891560 | 49.32408422891560 | 49.32408422891560 | 49.32408422891560 | 49.27319370383254 | 49.32408422891255 | 49.32408422891447 | 49.32408422891413 | 49.27319370383144 | 49.32408422891188 | 49.32408422891413 | NEB/regtest-1/2gly_EB-NEB.inp |
| NEB/regtest-1/2gly_IT-NEB.inp | 10 | 7.0e-12 | 1.3e-12 | 5.5e+00 | 0.38518828458623 | 0.38518828458658 | 0 | 0.38518828458623 | 0.38518828458623 | 0.38518828458623 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 0.38518828458659 | 0.38518828458658 | 0.38518828458707 | 0.38518828458659 | 0.38518828458658 | 0.38518828458706 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458623 | 0.38518828458707 | 0.38518828458659 | 0.38518828458658 | 0.38518828458659 | 0.38518828458658 | 0.38518828458658 | NEB/regtest-1/2gly_IT-NEB.inp |
| NEB/regtest-2/2gly_DIIS-DNEB.inp | 10 | 8.0e-12 | 1.8e-12 | 4.5e+00 | -1.9198933736066299 | -1.9198933736066199 | 0 | -1.91989337360663 | -1.91989337360662 | -1.91989337360663 | -1.91989337360663 | -1.91989337360662 | -1.91989337360663 | -1.91989337360566 | -1.91989337360981 | -1.91989337360652 | -1.91989337360661 | -1.91989337360981 | -1.91989337360652 | -1.91989337360662 | -1.91989337360325 | -1.91989337360324 | -1.91989337360324 | -1.91989337360326 | -1.91989337360663 | -1.91989337360663 | -1.91989337360981 | -1.91989337360652 | -1.91989337360661 | -1.91989337360669 | -1.91989337360653 | NEB/regtest-2/2gly_DIIS-DNEB.inp |
| NEB/regtest-2/2gly_DIIS-NEB.inp | 10 | 7.0e-12 | 3.5e-12 | 2.0e+00 | -2.6272600252110601 | -2.6272600252110601 | 0 | -2.62726002521103 | -2.62726002521108 | -2.62726002521098 | -2.62726002521106 | -2.62726002521106 | -2.62726002521101 | -2.62726002521107 | -2.62726002520179 | -2.62726002521108 | -2.62726002521100 | -2.62726002520179 | -2.62726002521108 | -2.62726002521100 | -2.62726002522029 | -2.62726002522033 | -2.62726002522033 | -2.62726002522035 | -2.62726002521101 | -2.62726002521102 | -2.62726002520190 | -2.62726002521108 | -2.62726002521110 | -2.62726002521104 | -2.62726002521114 | NEB/regtest-2/2gly_DIIS-NEB.inp |
| NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | 10 | 2.0e-10 | 2.2e-11 | 9.2e+00 | -1.27851383602517 | -1.27851383604438 | 0 | -1.27851383602517 | -1.27851383602517 | -1.27851383602517 | -1.27851383604438 | -1.27851383604438 | -1.27851383604437 | -1.27851383604487 | -1.27851383604437 | -1.27851383604438 | -1.27851383607203 | -1.27851383604437 | -1.27851383604438 | -1.27851383607203 | -1.27851383604438 | -1.27851383604438 | -1.27851383604438 | -1.27851383604438 | -1.27851383602517 | -1.27851383607203 | -1.27851383604437 | -1.27851383604438 | -1.27851383604388 | -1.27851383604368 | -1.27851383604438 | NEB/regtest-2/2gly_DIIS-OEP-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SD-2.inp | 10 | 1.0e-08 | 2.7e-10 | 3.7e+01 | -1.0649077579087201 | -1.0649077579087101 | 0 | -1.06490775819536 | -1.06490775819531 | -1.06490775819535 | -1.06490775790868 | -1.06490775790881 | -1.06490775790844 | -1.06490775790854 | -1.06490775790879 | -1.06490775790871 | -1.06490775790858 | -1.06490775790879 | -1.06490775790871 | -1.06490775790852 | -1.06490775790868 | -1.06490775790866 | -1.06490775790860 | -1.06490775790874 | -1.06490775790890 | -1.06490775790860 | -1.06490775790871 | -1.06490775790871 | -1.06490775790877 | -1.06490775790867 | -1.06490775790871 | NEB/regtest-2/2gly_DIIS-SD-2.inp |
| NEB/regtest-2/2gly_DIIS-SD-NEB.inp | 10 | 5.0e-10 | 1.5e-11 | 3.3e+01 | -0.92697352461672 | -0.92697352460279003 | 0 | -0.92697352461672 | -0.92697352461673 | -0.92697352461672 | -0.92697352460278 | -0.92697352460276 | -0.92697352460279 | -0.92697352460279 | -0.92697352460279 | -0.92697352460276 | -0.92697352460280 | -0.92697352460279 | -0.92697352460276 | -0.92697352460280 | -0.92697352460278 | -0.92697352460279 | -0.92697352460278 | -0.92697352460278 | -0.92697352460277 | -0.92697352460280 | -0.92697352460281 | -0.92697352460276 | -0.92697352460279 | -0.92697352460278 | -0.92697352460276 | NEB/regtest-2/2gly_DIIS-SD-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SM.inp | 10 | 1.0e-11 | 4.8e-13 | 2.1e+01 | 1.7582064129930699 | 1.75820641299355 | 0 | 1.75820641299270 | 1.75820641299270 | 1.75820641299270 | 1.75820641299298 | 1.75820641299298 | 1.75820641299328 | 1.75820641299356 | 1.75820641299369 | 1.75820641299355 | 1.75820641299328 | 1.75820641299369 | 1.75820641299355 | 1.75820641299328 | 1.75820641299428 | 1.75820641299428 | 1.75820641299428 | 1.75820641299428 | 1.75820641299315 | 1.75820641299328 | 1.75820641299369 | 1.75820641299355 | 1.75820641299357 | 1.75820641299354 | 1.75820641299355 | NEB/regtest-2/2gly_DIIS-SM.inp |
| NEB/regtest-3/2gly_IT-NEB-res.inp | 10 | 7.0e-12 | 1.3e-12 | 5.5e+00 | 0.38518828458623 | 0.38518828458658 | 0 | 0.38518828458624 | 0.38518828458624 | 0.38518828458624 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 0.38518828458658 | 0.38518828458658 | 0.38518828458707 | 0.38518828458658 | 0.38518828458658 | 0.38518828458707 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458657 | 0.38518828458623 | 0.38518828458707 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 0.38518828458657 | 0.38518828458658 | NEB/regtest-3/2gly_IT-NEB-res.inp |
| NEB/regtest-3/2gly_IT-NEB.inp | 10 | 4.0e-11 | 1.5e-12 | 2.7e+01 | -0.25218198664331998 | -0.25218198664306002 | 0 | -0.25218198664332 | -0.25218198664332 | -0.25218198664332 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664269 | -0.25218198664306 | -0.25218198664306 | -0.25218198664269 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664333 | -0.25218198664269 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | NEB/regtest-3/2gly_IT-NEB.inp |
| NEB/regtest-4/2gly_IT-NEB-CV-res.inp | 10 | 5.0e-07 | 6.0e-08 | 8.3e+00 | -1.79824935465504 | -1.79824935465191 | 0 | -1.79824935476939 | -1.79824935463726 | -1.79824935496220 | -1.79824935431656 | -1.79824935447908 | -1.79824935493860 | -1.79824935518128 | -1.79824935465191 | -1.79824935526689 | -1.79824935505776 | -1.79824935335732 | -1.79824935486489 | -1.79824935399558 | -1.79824935473125 | -1.79824935430734 | -1.79824935432951 | -1.79824935461127 | -1.79824935439895 | -1.79824935517357 | -1.79824935556635 | -1.79824935526689 | -1.79824935429376 | -1.79824946267962 | -1.79824935430577 | NEB/regtest-4/2gly_IT-NEB-CV-res.inp |
| NEB/regtest-4/2gly_IT-NEB-CV.inp | 10 | 1.0e-06 | 2.5e-10 | 4.0e+03 | -1.7874528752835901 | -1.7874528752402199 | 0 | -1.78745287533258 | -1.78745287518237 | -1.78745287538224 | -1.78745287524022 | -1.78745287526768 | -1.78745287537922 | -1.78745287543115 | -1.78745287530450 | -1.78745287546154 | -1.78745287542327 | -1.78745287485591 | -1.78745287522783 | -1.78745287501998 | -1.78745287520899 | -1.78745287509250 | -1.78745287509728 | -1.78745287516690 | -1.78745287524076 | -1.78745287543320 | -1.78745287538668 | -1.78745287546154 | -1.78745287521152 | -1.78745287479611 | -1.78745287509865 | NEB/regtest-4/2gly_IT-NEB-CV.inp |
| NEB/regtest-4/NEB-MIXED.inp | 10 | 8.0e-14 | 6.6e-15 | 8.0e+00 | -25.757218922609201 | -25.757218922609059 | 0 | -25.75721892260922 | -25.75721892260906 | -25.75721892260898 | -25.75721892260919 | -25.75721892260901 | -25.75721892260903 | -25.75721892260901 | -25.75721892260921 | -25.75721892260920 | -25.75721892260907 | -25.75721892260921 | -25.75721892260920 | -25.75721892260889 | -25.75721892260898 | -25.75721892260905 | -25.75721892260904 | -25.75721892260904 | -25.75721892260901 | -25.75721892260906 | -25.75721892260920 | -25.75721892260920 | -25.75721892260922 | -25.75721892260921 | -25.75721892260920 | NEB/regtest-4/NEB-MIXED.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp | 10 | 5.0e-06 | 1.7e-06 | 2.9e+00 | -462.84445967163998 | -462.84488264618506 | 0 | -462.84446578807990 | -462.84438605920769 | -462.84429585599872 | -462.84543908325242 | -462.84538491968442 | -462.84518378318563 | -462.84510803986285 | -462.84478528461756 | -462.84452410012415 | -462.84490764452465 | -462.84478528461756 | -462.84452410012415 | -462.84473064448633 | -462.84531636726115 | -462.84548440514533 | -462.84538233660976 | -462.84567914593703 | -462.84496497367314 | -462.84488264618506 | -462.84463471659296 | -462.84452410012415 | -462.84420358861041 | -462.84556632191180 | -462.84444512323262 | 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 | 4.1e-12 | 2.4e+00 | -462.84379294835571 | -462.84379294941584 | 0 | -462.84379294837100 | -462.84379294816529 | -462.84379294792842 | -462.84379295074621 | -462.84379295061854 | -462.84379295013775 | -462.84379294996279 | -462.84379294917568 | -462.84379294851999 | -462.84379294947661 | -462.84379294917568 | -462.84379294851999 | -462.84379294903988 | -462.84379295045517 | -462.84379295085461 | -462.84379295061137 | -462.84379295131447 | -462.84379294961713 | -462.84379294941584 | -462.84379294880057 | -462.84379294851999 | -462.84379294768206 | -462.84379295104725 | -462.84379294831734 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp |
| Pimd/regtest-1/h2o_pint_constraints_exact.inp | 9 | 2.0e-14 | 4.6e-15 | 2.0e+00 | 2.8127812079331727E-003 | 0.002812781207933174 | 0 | 2.8127812079331810E-003 | 2.8127812079331805E-003 | 2.8127812079331805E-003 | 2.812781207933174E-003 | 2.812781207933174E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331727E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331727E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331610E-003 | 2.8127812079331740E-003 | 2.8127812079331727E-003 | 2.8127812079331740E-003 | 2.8127812079331727E-003 | 2.81278120793318487E-3 | 2.8127812079331740E-003 | Pimd/regtest-1/h2o_pint_constraints_exact.inp |
| Pimd/regtest-1/h2o_pint_constraints_nose.inp | 9 | 2.0e-14 | 2.3e-15 | 2.0e+00 | 9.7527488124538198E-003 | 0.0097527488124538198 | 0 | 9.7527488124538424E-003 | 9.7527488124538424E-003 | 9.7527488124538424E-003 | 9.752748812453820E-003 | 9.752748812453820E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538285E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.7527488124538198E-003 | 9.75274881245383717E-3 | 9.7527488124538198E-003 | Pimd/regtest-1/h2o_pint_constraints_nose.inp |
| Pimd/regtest-1/h2o_pint_exact_harm.inp | 9 | 3.0e-14 | 1.2e-14 | 2.5e+00 | 2.8542777100474888E-003 | 0.0028542777100474962 | 0 | 2.8542777100474866E-003 | 2.8542777100474866E-003 | 2.8542777100474866E-003 | 2.854277710047496E-003 | 2.854277710047496E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474888E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474888E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100475144E-003 | 2.8542777100474962E-003 | 2.8542777100474888E-003 | 2.8542777100474962E-003 | 2.8542777100474888E-003 | 2.85427771004753044E-3 | 2.8542777100474962E-003 | Pimd/regtest-1/h2o_pint_exact_harm.inp |
| Pimd/regtest-1/h2o_pint_fist_nose.inp | 9 | 2.0e-14 | 5.7e-15 | 2.0e+00 | 1.0721132870718006E-002 | 0.01072113287071807 | 0 | 1.0721132870718009E-002 | 1.0721132870718009E-002 | 1.0721132870718009E-002 | 1.072113287071807E-002 | 1.072113287071807E-002 | 1.0721132870718070E-002 | 1.0721132870718077E-002 | 1.0721132870718063E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718063E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718034E-002 | 1.0721132870718077E-002 | 1.0721132870718056E-002 | 1.0721132870718077E-002 | 1.0721132870718063E-002 | 1.0721132870718025E-2 | 1.0721132870718077E-002 | Pimd/regtest-1/h2o_pint_fist_nose.inp |
| Pimd/regtest-1/h2o_pint_fist_nose_restart.inp | 9 | 2.0e-14 | 9.5e-15 | 2.0e+00 | 1.0723685835629522E-002 | 0.010723685835629521 | 0 | 1.0723685835629493E-002 | 1.0723685835629493E-002 | 1.0723685835629493E-002 | 1.072368583562953E-002 | 1.072368583562953E-002 | 1.0723685835629529E-002 | 1.0723685835629502E-002 | 1.0723685835629521E-002 | 1.0723685835629529E-002 | 1.0723685835629529E-002 | 1.0723685835629521E-002 | 1.0723685835629529E-002 | 1.0723685835629529E-002 | 1.0723685835629529E-002 | 1.0723685835629502E-002 | 1.0723685835629502E-002 | 1.0723685835629502E-002 | 1.0723685835629418E-002 | 1.0723685835629529E-002 | 1.0723685835629521E-002 | 1.0723685835629529E-002 | 1.0723685835629521E-002 | 1.07236858356294564E-2 | 1.0723685835629529E-002 | Pimd/regtest-1/h2o_pint_fist_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nose.inp | 9 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -17.129537082523932 | -17.129537082523928 | 0 | -17.129537082523921 | -17.129537082523925 | -17.129537082523925 | -17.1295370825239 | -17.1295370825239 | -17.129537082523932 | -17.129537082523939 | -17.129537082523928 | -17.129537082523939 | -17.129537082523939 | -17.129537082523921 | -17.129537082523935 | -17.129537082523921 | -17.129537082523928 | -17.129537082523925 | -17.129537082523932 | -17.129537082523928 | -17.129537082523932 | -17.129537082523932 | -17.129537082523921 | -17.129537082523939 | -17.129537082523917 | -17.129537082523921 | -17.129537082523932 | Pimd/regtest-1/h2o_pint_qs_nose.inp |
| Pimd/regtest-1/h2o_pint_qs_nose_restart.inp | 9 | 2.0e-09 | 2.6e-09 | 7.7e-01 | -17.1295368929579 | -17.129536881299625 | 1 | -17.129536881299597 | -17.129536882869246 | -17.129536881299597 | -17.1295368812996 | -17.1295368812996 | -17.129536881299618 | -17.129536881299614 | -17.129536881299597 | -17.129536881299625 | -17.129536881299614 | -17.129536882869235 | -17.129536882869267 | -17.129536882869253 | -17.129536882869257 | -17.129536882869260 | -17.129536882869253 | -17.129536882869257 | -17.129536881299618 | -17.129536881299614 | -17.129536882869235 | -17.129536881299625 | -17.129536881299597 | -17.129536925534197 | -17.129536882869264 | Pimd/regtest-1/h2o_pint_qs_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nve.inp | 9 | 1.0e-14 | 2.1e-15 | 1.0e+00 | -17.137404051108664 | -17.137404051108664 | 0 | -17.137404051108657 | -17.137404051108653 | -17.137404051108650 | -17.1374040511087 | -17.1374040511087 | -17.137404051108668 | -17.137404051108668 | -17.137404051108657 | -17.137404051108664 | -17.137404051108664 | -17.137404051108657 | -17.137404051108668 | -17.137404051108660 | -17.137404051108668 | -17.137404051108668 | -17.137404051108668 | -17.137404051108671 | -17.137404051108660 | -17.137404051108664 | -17.137404051108657 | -17.137404051108664 | -17.137404051108657 | -17.137404051108653 | -17.137404051108664 | Pimd/regtest-1/h2o_pint_qs_nve.inp |
| Pimd/regtest-1/h2o_pint_rpmd.inp | 9 | 2.0e-14 | 2.6e-15 | 2.0e+00 | 1.1503487725277912E-002 | 0.011503487725277858 | 0 | 1.1503487725277851E-002 | 1.1503487725277851E-002 | 1.1503487725277851E-002 | 1.150348772527786E-002 | 1.150348772527786E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277883E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277883E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277888E-002 | 1.1503487725277858E-002 | 1.1503487725277883E-002 | 1.1503487725277858E-002 | 1.1503487725277883E-002 | 1.15034877252778306E-2 | 1.1503487725277858E-002 | Pimd/regtest-1/h2o_pint_rpmd.inp |
| Pimd/regtest-1/he32_only.inp | 40 | 2.0e-14 | 6.5e-15 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575929544179e-05 | 0 | -2.1415575929544138E-005 | -2.1415575929544138E-005 | -2.1415575929544138E-005 | -2.141557592954418E-005 | -2.141557592954404E-005 | -2.1415575929544175E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544185E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544138E-005 | -2.14155759295441312E-5 | -2.1415575929544179E-005 | Pimd/regtest-1/he32_only.inp |
| Pimd/regtest-1/he32_only_restart.inp | 40 | 2.0e-13 | 9.9e-14 | 2.0e+00 | -1.4377236656991897E-005 | -1.4377236656991926e-05 | 0 | -1.4377236656991880E-005 | -1.4377236656991880E-005 | -1.4377236656991880E-005 | -1.437723665699193E-005 | -1.437723665699335E-005 | -1.4377236656991951E-005 | -1.4377236656991926E-005 | -1.4377236656991897E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991897E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991902E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991897E-005 | -1.4377236656991926E-005 | -1.4377236656991880E-005 | -1.43772366569919444E-5 | -1.4377236656991926E-005 | Pimd/regtest-1/he32_only_restart.inp |
| Pimd/regtest-1/water-in-helium-lastforce.inp | 9 | 1.0e-13 | 8.0e-14 | 1.3e+00 | 1.0708166830830485E-003 | 0.0010708166830830544 | 0 | 1.0708166830830596E-003 | 1.0708166830830596E-003 | 1.0708166830830596E-003 | 1.070816683083054E-003 | 1.070816683083054E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830854E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830854E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830831400E-003 | 1.0708166830830544E-003 | 1.0708166830830854E-003 | 1.0708166830830544E-003 | 1.0708166830830854E-003 | 1.07081668308305761E-3 | 1.0708166830830544E-003 | Pimd/regtest-1/water-in-helium-lastforce.inp |
| Pimd/regtest-1/water-in-helium-restart.inp | 9 | 1.0e-13 | 2.9e-14 | 3.4e+00 | 1.0716120146125518E-003 | 0.0010716120146125447 | 0 | 1.0716120146125410E-003 | 1.0716120146125410E-003 | 1.0716120146125410E-003 | 1.071612014612545E-003 | 1.071612014612534E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125484E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125484E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125670E-003 | 1.0716120146125447E-003 | 1.0716120146125484E-003 | 1.0716120146125447E-003 | 1.0716120146125484E-003 | 1.0716120146125759E-3 | 1.0716120146125447E-003 | Pimd/regtest-1/water-in-helium-restart.inp |
| Pimd/regtest-1/water-in-helium.inp | 9 | 7.0e-14 | 1.2e-14 | 5.7e+00 | 1.0717546824070511E-003 | 0.0010717546824070656 | 0 | 1.0717546824070623E-003 | 1.0717546824070623E-003 | 1.0717546824070623E-003 | 1.071754682407066E-003 | 1.071754682407065E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070682E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.0717546824070656E-003 | 1.07175468240705237E-3 | 1.0717546824070656E-003 | Pimd/regtest-1/water-in-helium.inp |
| Pimd/regtest-2/centroid_velocity_init.inp | 9 | 1.0e-14 | 5.0e-16 | 1.0e+00 | 0.32999751991202331 | 0.32999751991202314 | 0 | 0.32999751991202331 | 0.32999751991202331 | 0.32999751991202331 | 0.329997519912023 | 0.329997519912023 | 0.32999751991202314 | 0.32999751991202309 | 0.32999751991202325 | 0.32999751991202314 | 0.32999751991202314 | 0.32999751991202325 | 0.32999751991202314 | 0.32999751991202314 | 0.32999751991202314 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202314 | 0.32999751991202325 | 0.32999751991202314 | 0.32999751991202325 | 0.32999751991202314 | 0.32999751991202314 | Pimd/regtest-2/centroid_velocity_init.inp |
| Pimd/regtest-2/he32_density.inp | 40 | 2.0e-14 | 6.5e-15 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575929544179e-05 | 0 | -2.1415575929544138E-005 | -2.1415575929544138E-005 | -2.1415575929544138E-005 | -2.141557592954418E-005 | -2.141557592954404E-005 | -2.1415575929544175E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544185E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544179E-005 | -2.1415575929544138E-005 | -2.14155759295441312E-5 | -2.1415575929544179E-005 | Pimd/regtest-2/he32_density.inp |
| Pimd/regtest-2/he32_only_worm.inp | 40 | 1.0e-11 | 9.9e-16 | 1.0e+03 | 3.2848032583585659E-004 | 0.00032848032583585626 | 0 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.284803258358563E-004 | 3.284803258358563E-004 | 3.2848032583585659E-004 | 3.2848032583585626E-004 | 3.2848032583585637E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585637E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.2848032583585637E-004 | 3.2848032583585626E-004 | 3.2848032583585626E-004 | 3.28480325835856586E-4 | 3.2848032583585626E-004 | Pimd/regtest-2/he32_only_worm.inp |
| Pimd/regtest-2/he32_only_worm_restart.inp | 40 | 1.0e-11 | 8.7e-16 | 1.0e+03 | 3.1056893819001927E-004 | 0.00031056893819001905 | 0 | 3.1056893819001900E-004 | 3.1056893819001900E-004 | 3.1056893819001900E-004 | 3.105689381900191E-004 | 3.105689381900191E-004 | 3.1056893819001932E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001900E-004 | 3.10568938190019324E-4 | 3.1056893819001905E-004 | Pimd/regtest-2/he32_only_worm_restart.inp |
| Pimd/regtest-2/w512_pint_gle.inp | 9 | 3.0e-13 | 9.1e-14 | 3.3e+00 | -3.5646497002020765 | -3.5646497002020916 | 0 | -3.5646497002021187 | -3.5646497002021618 | -3.5646497002020689 | -3.56464970020207 | -3.56464970020232 | -3.5646497002023185 | -3.5646497002023327 | -3.5646497002020916 | -3.5646497002020596 | -3.5646497002022657 | -3.5646497002020916 | -3.5646497002020596 | -3.5646497002022302 | -3.5646497002020738 | -3.5646497002022768 | -3.5646497002021351 | -3.5646497002021138 | -3.5646497002022972 | -3.5646497002022586 | -3.5646497002020916 | -3.5646497002020596 | -3.5646497002020774 | -3.5646497002017661 | -3.5646497002020596 | Pimd/regtest-2/w512_pint_gle.inp |
| Pimd/regtest-2/w512_pint_nose.inp | 9 | 8.0e-14 | 2.7e-14 | 3.0e+00 | 9.5780711530210407 | 9.578071153021007 | 0 | 9.5780711530210070 | 9.5780711530209643 | 9.5780711530209146 | 9.57807115302104 | 9.57807115302092 | 9.5780711530209324 | 9.5780711530208968 | 9.5780711530210212 | 9.5780711530210425 | 9.5780711530208222 | 9.5780711530210212 | 9.5780711530210425 | 9.5780711530209217 | 9.5780711530210230 | 9.5780711530210318 | 9.5780711530209324 | 9.5780711530209182 | 9.5780711530209395 | 9.5780711530209004 | 9.5780711530210212 | 9.5780711530210425 | 9.5780711530210212 | 9.5780711530207512 | 9.5780711530210425 | Pimd/regtest-2/w512_pint_nose.inp |
| Pimd/regtest-2/w512_pint_piglet.inp | 9 | 1.0e-11 | 7.0e-15 | 1.0e+03 | 218.99114652708764 | 218.99114652708755 | 0 | 218.99114652708820 | 218.99114652708636 | 218.99114652708639 | 218.991146527088 | 218.991146527088 | 218.99114652708738 | 218.99114652708730 | 218.99114652708755 | 218.99114652708823 | 218.99114652708784 | 218.99114652708755 | 218.99114652708823 | 218.99114652708741 | 218.99114652708681 | 218.99114652708766 | 218.99114652708653 | 218.99114652708676 | 218.99114652708738 | 218.99114652708803 | 218.99114652708755 | 218.99114652708823 | 218.99114652708909 | 218.99114652708766 | 218.99114652708823 | Pimd/regtest-2/w512_pint_piglet.inp |
| Pimd/regtest-2/w512_pint_pile.inp | 9 | 3.0e-12 | 2.2e-13 | 1.3e+01 | 3.1079980573539614 | 3.1079980573539059 | 0 | 3.1079980573539059 | 3.1079980573540449 | 3.1079980573534089 | 3.10799805735393 | 3.10799805735355 | 3.1079980573535444 | 3.1079980573534076 | 3.1079980573539610 | 3.1079980573539197 | 3.1079980573534791 | 3.1079980573539610 | 3.1079980573539197 | 3.1079980573536070 | 3.1079980573533654 | 3.1079980573536532 | 3.1079980573535355 | 3.1079980573532091 | 3.1079980573539867 | 3.1079980573535506 | 3.1079980573539574 | 3.1079980573539197 | 3.1079980573539614 | 3.1079980573539117 | 3.1079980573539197 | Pimd/regtest-2/w512_pint_pile.inp |
| Pimd/regtest-2/w512_pint_qtb_fp0.inp | 9 | 3.0e-12 | 2.2e-13 | 1.4e+01 | 3.1097152626523572 | 3.1097152626524354 | 0 | 3.1097152626523314 | 3.1097152626528466 | 3.1097152626527906 | 3.10971526265237 | 3.10971526265280 | 3.1097152626528848 | 3.1097152626528479 | 3.1097152626523572 | 3.1097152626523368 | 3.1097152626531184 | 3.1097152626523572 | 3.1097152626523368 | 3.1097152626527067 | 3.1097152626524354 | 3.1097152626528057 | 3.1097152626529336 | 3.1097152626525926 | 3.1097152626528324 | 3.1097152626527209 | 3.1097152626523497 | 3.1097152626523368 | 3.1097152626523572 | 3.1097152626523208 | 3.1097152626523368 | Pimd/regtest-2/w512_pint_qtb_fp0.inp |
| Pimd/regtest-2/w512_pint_qtb_fp1-1.restart | 9 | 4.0e-10 | 6.8e-14 | 5.9e+03 | 8.5170440538048666 | 8.5170440538049839 | 0 | 8.5170440538047885 | 8.5170440538050087 | 8.5170440538055630 | 8.51704405380482 | 8.51704405380511 | 8.5170440538051402 | 8.5170440538051402 | 8.5170440538048204 | 8.5170440538048027 | 8.5170440538050656 | 8.5170440538048915 | 8.5170440538048595 | 8.5170440538051793 | 8.5170440538049839 | 8.5170440538052432 | 8.5170440538049945 | 8.5170440538049590 | 8.5170440538053818 | 8.5170440538052503 | 8.5170440538048879 | 8.5170440538048027 | 8.5170440538048169 | 8.5170440538048595 | 8.5170440538048595 | Pimd/regtest-2/w512_pint_qtb_fp1-1.restart |
| Pimd/regtest-2/w512_pint_qtb_fp1.inp | 9 | 3.0e-11 | 2.3e-13 | 1.3e+02 | 3.1102704018032394 | 3.1102704018032439 | 0 | 3.1102704018032279 | 3.1102704018030156 | 3.1102704018032572 | 3.11027040180326 | 3.11027040180351 | 3.1102704018035192 | 3.1102704018037279 | 3.1102704018032394 | 3.1102704018032439 | 3.1102704018037191 | 3.1102704018032394 | 3.1102704018032439 | 3.1102704018030938 | 3.1102704018037119 | 3.1102704018034846 | 3.1102704018039535 | 3.1102704018035841 | 3.1102704018030973 | 3.1102704018031577 | 3.1102704018032412 | 3.1102704018032439 | 3.1102704018032394 | 3.1102704018032163 | 3.1102704018032439 | Pimd/regtest-2/w512_pint_qtb_fp1.inp |
| Pimd/regtest-2/water-in-helium-striding.inp | 9 | 1.0e-11 | 6.9e-15 | 1.0e+03 | 9.2149634888323367E-002 | 0.092149634888323062 | 0 | 9.2149634888323062E-002 | 9.2149634888323062E-002 | 9.2149634888323062E-002 | 9.214963488832276E-002 | 9.214963488832276E-002 | 9.2149634888322521E-002 | 9.2149634888322743E-002 | 9.2149634888322798E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888322798E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323020E-002 | 9.2149634888323700E-002 | 9.2149634888322798E-002 | 9.2149634888323700E-002 | 9.2149634888323367E-002 | 9.21496348883228955E-2 | 9.2149634888323700E-002 | Pimd/regtest-2/water-in-helium-striding.inp |
| Pimd/regtest-2/water-in-helium-worm.inp | 9 | 1.0e-11 | 1.9e-13 | 5.3e+01 | -4.2435303435780906E-004 | -0.00042435303435776786 | 0 | -4.2435303435783866E-004 | -4.2435303435783866E-004 | -4.2435303435783866E-004 | -4.243530343577952E-004 | -4.243530343577952E-004 | -4.2435303435776786E-004 | -4.2435303435776743E-004 | -4.2435303435780906E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435780906E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435784814E-004 | -4.2435303435776743E-004 | -4.2435303435780906E-004 | -4.2435303435776743E-004 | -4.2435303435780906E-004 | -4.24353034357781303E-4 | -4.2435303435776743E-004 | Pimd/regtest-2/water-in-helium-worm.inp |
| Pimd/regtest-2/water-micro-helium-therminit.inp | 9 | 1.0e-13 | 2.9e-14 | 3.4e+00 | 1.0713749938279485E-003 | 0.0010713749938279322 | 0 | 1.0713749938279483E-003 | 1.0713749938279483E-003 | 1.0713749938279483E-003 | 1.071374993827932E-003 | 1.071374993827932E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279218E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279218E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279448E-003 | 1.0713749938279322E-003 | 1.0713749938279218E-003 | 1.0713749938279322E-003 | 1.0713749938279218E-003 | 1.07137499382790099E-3 | 1.0713749938279322E-003 | Pimd/regtest-2/water-micro-helium-therminit.inp |
| Pimd/regtest-2/water-micro-helium.inp | 9 | 1.0e-13 | 1.4e-14 | 7.1e+00 | 1.0713489620190466E-003 | 0.0010713489620190629 | 0 | 1.0713489620190581E-003 | 1.0713489620190581E-003 | 1.0713489620190581E-003 | 1.071348962019063E-003 | 1.071348962019063E-003 | 1.0713489620190629E-003 | 1.0713489620190629E-003 | 1.0713489620190562E-003 | 1.0713489620190631E-003 | 1.0713489620190631E-003 | 1.0713489620190562E-003 | 1.0713489620190631E-003 | 1.0713489620190631E-003 | 1.0713489620190631E-003 | 1.0713489620190629E-003 | 1.0713489620190629E-003 | 1.0713489620190629E-003 | 1.0713489620190781E-003 | 1.0713489620190631E-003 | 1.0713489620190562E-003 | 1.0713489620190631E-003 | 1.0713489620190562E-003 | 1.071348962019072E-3 | 1.0713489620190631E-003 | Pimd/regtest-2/water-micro-helium.inp |
| QMMM/DFTB/regtest/epc_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.07357205844602 | -4.07357205844602 | 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 | 2.4e-15 | 1.0e+00 | -4.0735502369332997 | -4.0735502369332997 | 0 | -4.07355023693329 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -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 | QMMM/DFTB/regtest/epc_2.inp |
| QMMM/DFTB/regtest/epc_3.inp | 1 | 1.0e-14 | 2.4e-15 | 1.0e+00 | -4.1050091079608704 | -4.1050091079608704 | 0 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796088 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | -4.10500910796087 | QMMM/DFTB/regtest/epc_3.inp |
| QMMM/DFTB/regtest/epc_4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735802037711499 | -4.0735802037711499 | 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 | 0.0e+00 | 1.0e+00 | -4.1049845014555002 | -4.1049845014555002 | 0 | -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 | -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 | 2.4e-15 | 1.0e+00 | -4.0735502369332997 | -4.0735502369332997 | 0 | -4.07355023693329 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -4.07355023693330 | -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 | QMMM/DFTB/regtest/wdim_scc.inp |
| QMMM/DFTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 2.6e-15 | 1.0e+00 | -4.10169797261567 | -4.1016979726156704 | 0 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261566 | -4.10169797261566 | -4.10169797261566 | -4.10169797261566 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | QMMM/DFTB/regtest/wdimmc_nonscc.inp |
| QMMM/DFTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 2.4e-15 | 1.0e+00 | -4.07060757309577 | -4.0706075730957698 | 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 | -4.07060757309578 | -4.07060757309577 | -4.07060757309578 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | QMMM/DFTB/regtest/wdimmc_scc.inp |
| QMMM/QS/regtest-1/Ar-qmmm.inp | 1 | 4.0e-12 | 1.8e-12 | 2.2e+00 | -5.2387720527083701 | -5.2387720527174002 | 0 | -5.23877205270834 | -5.23877205270871 | -5.23877205270834 | -5.23877205271767 | -5.23877205271752 | -5.23877205271745 | -5.23877205271708 | -5.23877205270836 | -5.23877205271739 | -5.23877205271741 | -5.23877205270847 | -5.23877205271740 | -5.23877205271738 | -5.23877205271808 | -5.23877205271743 | -5.23877205272041 | -5.23877205271997 | -5.23877205271771 | -5.23877205271741 | -5.23877205270772 | -5.23877205271739 | -5.23877205270836 | -5.23877205271716 | -5.23877205271768 | QMMM/QS/regtest-1/Ar-qmmm.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 1 | 1.0e-14 | 6.4e-16 | 1.0e+00 | -16.70851092183909 | -16.708510921839089 | 0 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183910 | -16.70851092183909 | -16.70851092183910 | -16.70851092183909 | -16.70851092183909 | -16.70851092183910 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -16.70851092183909 | -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 | 6.4e-16 | 1.0e+00 | -16.76034008277382 | -16.760340082773808 | 0 | -16.76034008277381 | -16.76034008277380 | -16.76034008277381 | -16.76034008277381 | -16.76034008277381 | -16.76034008277382 | -16.76034008277382 | -16.76034008277381 | -16.76034008277382 | -16.76034008277381 | -16.76034008277380 | -16.76034008277381 | -16.76034008277381 | -16.76034008277381 | -16.76034008277381 | -16.76034008277382 | -16.76034008277381 | -16.76034008277381 | -16.76034008277382 | -16.76034008277381 | -16.76034008277382 | -16.76034008277381 | -16.76034008277380 | -16.76034008277381 | QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.5977721447 | -16.597772144699999 | 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 | 6.3e-16 | 1.0e+00 | -16.85836829399452 | -16.85836829399452 | 0 | -16.85836829399453 | -16.85836829399452 | -16.85836829399453 | -16.85836829399452 | -16.85836829399452 | -16.85836829399453 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399452 | -16.85836829399453 | -16.85836829399452 | -16.85836829399453 | -16.85836829399452 | -16.85836829399452 | -16.85836829399453 | -16.85836829399453 | QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 1 | 2.0e-13 | 2.3e-15 | 2.0e+01 | -16.67363982385439 | -16.673639823854408 | 0 | -16.67363982385439 | -16.67363982385438 | -16.67363982385438 | -16.67363982385441 | -16.67363982385441 | -16.67363982385441 | -16.67363982385441 | -16.67363982385438 | -16.67363982385441 | -16.67363982385441 | -16.67363982385438 | -16.67363982385441 | -16.67363982385441 | -16.67363982385439 | -16.67363982385441 | -16.67363982385437 | -16.67363982385438 | -16.67363982385441 | -16.67363982385441 | -16.67363982385438 | -16.67363982385441 | -16.67363982385438 | -16.67363982385442 | -16.67363982385442 | QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.1808434448 | -17.180843444800001 | 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 | 0.0e+00 | 1.0e+00 | -17.1591059585 | -17.1591059585 | 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 | 0.0e+00 | 1.0e+00 | -17.1808130385 | -17.180813038499998 | 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 | 0.0e+00 | 1.0e+00 | -17.1808263887 | -17.180826388700002 | 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 | 0.0e+00 | 1.0e+00 | -17.4328106395 | -17.432810639500001 | 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 | 0.0e+00 | 1.0e+00 | -17.4328106395 | -17.432810639500001 | 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 | 6.3e-16 | 3.0e+00 | -16.86188849951898 | -16.86188849951898 | 0 | -16.86188849951897 | -16.86188849951897 | -16.86188849951899 | -16.86188849951898 | -16.86188849951898 | -16.86188849951899 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 1 | 1.0e-14 | 6.3e-16 | 1.0e+00 | -16.833420207373582 | -16.833420207373582 | 0 | -16.83342020737358 | -16.83342020737359 | -16.83342020737359 | -16.83342020737359 | -16.83342020737357 | -16.83342020737357 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | -16.83342020737359 | -16.83342020737357 | -16.83342020737357 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | -16.83342020737359 | -16.83342020737357 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | -16.83342020737358 | -16.83342020737359 | -16.83342020737357 | QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.8201504947 | -16.820150494699998 | 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 | 6.3e-16 | 3.0e+00 | -16.86188849951898 | -16.86188849951898 | 0 | -16.86188849951897 | -16.86188849951897 | -16.86188849951899 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951897 | -16.86188849951897 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | -16.86188849951898 | QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 1 | 1.0e-14 | 1.1e-15 | 1.0e+00 | -16.78375982392699 | -16.783759823926971 | 0 | -16.78375982392696 | -16.78375982392696 | -16.78375982392697 | -16.78375982392697 | -16.78375982392698 | -16.78375982392697 | -16.78375982392698 | -16.78375982392697 | -16.78375982392697 | -16.78375982392698 | -16.78375982392697 | -16.78375982392697 | -16.78375982392698 | -16.78375982392698 | -16.78375982392698 | -16.78375982392699 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -16.78375982392697 | -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 | 6.3e-16 | 1.0e+00 | -16.89896479547879 | -16.89896479547879 | 0 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547880 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547879 | -16.89896479547878 | -16.89896479547879 | -16.89896479547878 | -16.89896479547880 | -16.89896479547879 | -16.89896479547880 | -16.89896479547880 | -16.89896479547880 | -16.89896479547879 | -16.89896479547879 | QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 1 | 1.0e-14 | 6.3e-16 | 1.0e+00 | -16.87501328402680 | -16.87501328402681 | 0 | -16.87501328402681 | -16.87501328402680 | -16.87501328402681 | -16.87501328402680 | -16.87501328402680 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402680 | -16.87501328402680 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402681 | -16.87501328402680 | QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 1 | 1.0e-14 | 6.4e-16 | 1.0e+00 | -16.693619987880659 | -16.69361998788067 | 0 | -16.69361998788066 | -16.69361998788066 | -16.69361998788066 | -16.69361998788066 | -16.69361998788066 | -16.69361998788067 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788066 | -16.69361998788066 | -16.69361998788067 | -16.69361998788067 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788066 | -16.69361998788067 | -16.69361998788067 | QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp | 1 | 2.0e-14 | 8.5e-16 | 2.0e+00 | -50.19552620359779 | -50.195526203597737 | 0 | -50.19552620359777 | -50.19552620359777 | -50.19552620359777 | -50.19552620359775 | -50.19552620359777 | -50.19552620359773 | -50.19552620359774 | -50.19552620359778 | -50.19552620359773 | -50.19552620359773 | -50.19552620359777 | -50.19552620359774 | -50.19552620359772 | -50.19552620359774 | -50.19552620359774 | -50.19552620359774 | -50.19552620359774 | -50.19552620359774 | -50.19552620359774 | -50.19552620359777 | -50.19552620359773 | -50.19552620359777 | -50.19552620359771 | -50.19552620359772 | QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-1.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.8984814277 | -16.898481427699998 | 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 | 6.4e-16 | 4.0e+00 | -33.47241414134169 | -33.472414141341673 | 0 | -33.47241414134168 | -33.47241414134166 | -33.47241414134167 | -33.47241414134167 | -33.47241414134168 | -33.47241414134169 | -33.47241414134167 | -33.47241414134167 | -33.47241414134168 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134167 | -33.47241414134169 | -33.47241414134168 | -33.47241414134167 | -33.47241414134168 | -33.47241414134167 | -33.47241414134165 | -33.47241414134168 | 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 | 8.3e-16 | 3.0e+00 | -12.91328069126081 | -12.9132806912608 | 0 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126080 | -12.91328069126080 | -12.91328069126081 | -12.91328069126081 | -12.91328069126081 | -12.91328069126080 | -12.91328069126080 | -12.91328069126081 | -12.91328069126081 | -12.91328069126080 | -12.91328069126080 | -12.91328069126080 | -12.91328069126080 | -12.91328069126080 | -12.91328069126081 | -12.91328069126080 | -12.91328069126081 | -12.91328069126080 | -12.91328069126081 | -12.91328069126080 | -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 | 8.3e-16 | 3.0e+00 | -12.91297474165067 | -12.91297474165067 | 0 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165066 | -12.91297474165066 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165066 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165067 | -12.91297474165066 | -12.91297474165067 | 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 | 8.3e-16 | 5.0e+00 | -12.91332340555361 | -12.91332340555361 | 0 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555360 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555360 | -12.91332340555361 | -12.91332340555361 | -12.91332340555360 | -12.91332340555361 | -12.91332340555360 | -12.91332340555360 | -12.91332340555361 | -12.91332340555360 | -12.91332340555361 | -12.91332340555361 | -12.91332340555361 | -12.91332340555360 | -12.91332340555361 | -12.91332340555360 | -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 | 8.3e-16 | 6.0e+00 | -12.91325023093564 | -12.913250230935629 | 0 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093564 | -12.91325023093563 | -12.91325023093564 | -12.91325023093563 | -12.91325023093563 | -12.91325023093564 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093564 | -12.91325023093563 | -12.91325023093564 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | -12.91325023093563 | 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 | 6.9e-16 | 9.0e+00 | -12.91299456139047 | -12.91299456139047 | 0 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139046 | -12.91299456139046 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | -12.91299456139046 | -12.91299456139046 | -12.91299456139046 | -12.91299456139046 | -12.91299456139047 | -12.91299456139046 | -12.91299456139047 | -12.91299456139046 | -12.91299456139047 | -12.91299456139047 | -12.91299456139047 | 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 | 8.3e-16 | 6.0e+00 | -12.91325018773841 | -12.9132501877384 | 0 | -12.91325018773841 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | -12.91325018773839 | -12.91325018773840 | -12.91325018773840 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | -12.91325018773840 | -12.91325018773841 | -12.91325018773840 | -12.91325018773840 | 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 | 8.3e-16 | 2.0e+00 | -12.91325925146546 | -12.913259251465449 | 0 | -12.91325925146546 | -12.91325925146546 | -12.91325925146545 | -12.91325925146545 | -12.91325925146546 | -12.91325925146545 | -12.91325925146545 | -12.91325925146545 | -12.91325925146545 | -12.91325925146545 | -12.91325925146545 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146546 | -12.91325925146545 | -12.91325925146545 | -12.91325925146546 | -12.91325925146545 | -12.91325925146546 | -12.91325925146545 | -12.91325925146546 | -12.91325925146545 | -12.91325925146546 | 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 | 8.3e-16 | 6.0e+00 | -12.913367183821659 | -12.913367183821659 | 0 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382165 | -12.91336718382166 | -12.91336718382166 | -12.91336718382167 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382165 | -12.91336718382166 | -12.91336718382166 | -12.91336718382165 | -12.91336718382165 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382166 | -12.91336718382167 | -12.91336718382166 | -12.91336718382166 | 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 | 8.3e-16 | 8.0e+00 | -12.9133675363151 | -12.9133675363151 | 0 | -12.91336753631510 | -12.91336753631511 | -12.91336753631510 | -12.91336753631509 | -12.91336753631509 | -12.91336753631511 | -12.91336753631509 | -12.91336753631510 | -12.91336753631509 | -12.91336753631509 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631509 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631510 | -12.91336753631509 | -12.91336753631510 | -12.91336753631509 | -12.91336753631510 | -12.91336753631509 | -12.91336753631510 | 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 | 8.3e-16 | 5.0e+00 | -12.90417644796692 | -12.90417644796692 | 0 | -12.90417644796692 | -12.90417644796692 | -12.90417644796692 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796691 | -12.90417644796692 | -12.90417644796692 | -12.90417644796691 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | -12.90417644796691 | -12.90417644796692 | 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 | 8.3e-16 | 1.0e+00 | -12.90712061196071 | -12.90712061196071 | 0 | -12.90712061196072 | -12.90712061196072 | -12.90712061196072 | -12.90712061196070 | -12.90712061196071 | -12.90712061196072 | -12.90712061196071 | -12.90712061196072 | -12.90712061196071 | -12.90712061196071 | -12.90712061196072 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -12.90712061196071 | -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 | 1.5e-15 | 1.0e+01 | -12.90733560862245 | -12.90733560862245 | 0 | -12.90733560862247 | -12.90733560862247 | -12.90733560862247 | -12.90733560862245 | -12.90733560862245 | -12.90733560862246 | -12.90733560862245 | -12.90733560862247 | -12.90733560862245 | -12.90733560862245 | -12.90733560862247 | -12.90733560862246 | -12.90733560862245 | -12.90733560862245 | -12.90733560862245 | -12.90733560862245 | -12.90733560862245 | -12.90733560862245 | -12.90733560862245 | -12.90733560862246 | -12.90733560862245 | -12.90733560862246 | -12.90733560862245 | -12.90733560862246 | 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 | 2.3e-15 | 3.0e+00 | -12.92642686633922 | -12.926426866339201 | 0 | -12.92642686633922 | -12.92642686633922 | -12.92642686633923 | -12.92642686633920 | -12.92642686633919 | -12.92642686633920 | -12.92642686633920 | -12.92642686633922 | -12.92642686633920 | -12.92642686633921 | -12.92642686633922 | -12.92642686633920 | -12.92642686633920 | -12.92642686633920 | -12.92642686633920 | -12.92642686633920 | -12.92642686633921 | -12.92642686633921 | -12.92642686633920 | -12.92642686633923 | -12.92642686633920 | -12.92642686633923 | -12.92642686633921 | -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 | 8.2e-16 | 1.0e+01 | -12.922306022304049 | -12.922306022304049 | 0 | -12.92230602230406 | -12.92230602230405 | -12.92230602230406 | -12.92230602230405 | -12.92230602230405 | -12.92230602230406 | -12.92230602230405 | -12.92230602230406 | -12.92230602230405 | -12.92230602230405 | -12.92230602230406 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230404 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | -12.92230602230405 | 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 | 6.9e-16 | 8.0e+00 | -12.91849696653665 | -12.91849696653664 | 0 | -12.91849696653665 | -12.91849696653665 | -12.91849696653665 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653665 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653664 | -12.91849696653665 | -12.91849696653664 | -12.91849696653665 | -12.91849696653664 | -12.91849696653665 | -12.91849696653664 | -12.91849696653664 | 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 | 8.3e-16 | 3.0e+00 | -12.91621682584684 | -12.91621682584684 | 0 | -12.91621682584684 | -12.91621682584685 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584685 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584684 | -12.91621682584683 | -12.91621682584683 | -12.91621682584685 | -12.91621682584684 | -12.91621682584685 | -12.91621682584684 | -12.91621682584684 | -12.91621682584683 | -12.91621682584684 | 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 | 6.9e-16 | 9.0e+00 | -12.914371661785999 | -12.91437166178599 | 0 | -12.91437166178599 | -12.91437166178600 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178600 | -12.91437166178600 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178599 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178600 | -12.91437166178600 | -12.91437166178599 | -12.91437166178600 | -12.91437166178599 | -12.91437166178599 | -12.91437166178599 | 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 | 6.9e-16 | 3.0e+00 | -12.91834967974590 | -12.9183496797459 | 0 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974589 | -12.91834967974589 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974589 | -12.91834967974590 | -12.91834967974589 | -12.91834967974590 | -12.91834967974590 | -12.91834967974589 | -12.91834967974589 | -12.91834967974589 | -12.91834967974590 | -12.91834967974589 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | -12.91834967974590 | 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 | 8.3e-16 | 3.0e+00 | -12.91820135888607 | -12.91820135888606 | 0 | -12.91820135888606 | -12.91820135888607 | -12.91820135888607 | -12.91820135888606 | -12.91820135888606 | -12.91820135888607 | -12.91820135888606 | -12.91820135888606 | -12.91820135888605 | -12.91820135888606 | -12.91820135888606 | -12.91820135888605 | -12.91820135888606 | -12.91820135888605 | -12.91820135888605 | -12.91820135888605 | -12.91820135888606 | -12.91820135888607 | -12.91820135888605 | -12.91820135888606 | -12.91820135888605 | -12.91820135888606 | -12.91820135888605 | -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 | 8.3e-16 | 1.0e+00 | -12.9184714476065 | -12.9184714476065 | 0 | -12.91847144760650 | -12.91847144760650 | -12.91847144760650 | -12.91847144760650 | -12.91847144760649 | -12.91847144760650 | -12.91847144760650 | -12.91847144760650 | -12.91847144760649 | -12.91847144760650 | -12.91847144760651 | -12.91847144760650 | -12.91847144760650 | -12.91847144760649 | -12.91847144760649 | -12.91847144760649 | -12.91847144760649 | -12.91847144760650 | -1 |