| Total number of test-cases | 3412 | 100.0% |
| Tests which require flags | 613 | 18.0% |
| Numeric tests, ie. type ≠ 0 | 2986 | 87.5% |
| Numeric tests with fixed reference | 2988 | 87.6% |
| Numeric tests with tolerance ≤ 10-14 | 967 | 28.3% |
| Numeric tests with tolerance ≤ 10-13 | 1347 | 39.5% |
| Numeric tests with tolerance ≤ 10-12 | 1990 | 58.3% |
| Numeric tests with tolerance ≤ 10-11 | 2174 | 63.7% |
| Numeric tests with tolerance ≤ 10-10 | 2314 | 67.8% |
Click on table header to sort by column.
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-x86-64-gfortran-regtest.psmp #failed: 1 #skipped: 11 |
Linux-x86-64-intel-regtest.psmp #failed: 20 #skipped: 11 |
Linux-armv7l-gnu-regtest.psmp #failed: 0 #skipped: 16 |
CRAY_XC50-gfortran_gpu.psmp #failed: 19 #skipped: 48 |
CRAY_XC50-gfortran_mc.psmp #failed: 19 #skipped: 48 |
Current Toolchain (pdbg) #failed: 0 #skipped: 0 |
Current Toolchain (psmp) #failed: 0 #skipped: 0 |
Current Toolchain (sdbg) #failed: 1 #skipped: 61 |
Current Toolchain (ssmp) #failed: 1 #skipped: 61 |
Ubuntu, GCC 9 (ssmp) #failed: 2 #skipped: 63 |
Ubuntu, GCC 8 (ssmp) #failed: 1 #skipped: 63 |
Ubuntu, GCC 7 (ssmp) #failed: 1 #skipped: 63 |
Ubuntu, GCC 6 (ssmp) #failed: 1 #skipped: 120 |
Ubuntu, GCC 5 (ssmp) #failed: 1 #skipped: 63 |
CUDA Pascal (psmp) #failed: 0 #skipped: 12 |
OpenMPI Toolchain (psmp) #failed: 0 #skipped: 0 |
Fedora Toolchain (psmp) #failed: 0 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 1 #skipped: 558 |
Farming #failed: 0 #skipped: 2894 |
Coverage (pdbg) #failed: 0 #skipped: 0 |
FFT-fpga-emulation, GCC 8 #failed: 1 #skipped: 64 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-x86-64-gfortran-regtest.psmp #failed: 1 #skipped: 11 |
Linux-x86-64-intel-regtest.psmp #failed: 20 #skipped: 11 |
Linux-armv7l-gnu-regtest.psmp #failed: 0 #skipped: 16 |
CRAY_XC50-gfortran_gpu.psmp #failed: 19 #skipped: 48 |
CRAY_XC50-gfortran_mc.psmp #failed: 19 #skipped: 48 |
Current Toolchain (pdbg) #failed: 0 #skipped: 0 |
Current Toolchain (psmp) #failed: 0 #skipped: 0 |
Current Toolchain (sdbg) #failed: 1 #skipped: 61 |
Current Toolchain (ssmp) #failed: 1 #skipped: 61 |
Ubuntu, GCC 9 (ssmp) #failed: 2 #skipped: 63 |
Ubuntu, GCC 8 (ssmp) #failed: 1 #skipped: 63 |
Ubuntu, GCC 7 (ssmp) #failed: 1 #skipped: 63 |
Ubuntu, GCC 6 (ssmp) #failed: 1 #skipped: 120 |
Ubuntu, GCC 5 (ssmp) #failed: 1 #skipped: 63 |
CUDA Pascal (psmp) #failed: 0 #skipped: 12 |
OpenMPI Toolchain (psmp) #failed: 0 #skipped: 0 |
Fedora Toolchain (psmp) #failed: 0 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 1 #skipped: 558 |
Farming #failed: 0 #skipped: 2894 |
Coverage (pdbg) #failed: 0 #skipped: 0 |
FFT-fpga-emulation, GCC 8 #failed: 1 #skipped: 64 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | 2.5e-15 | 1.0e+02 | -24338.791030114236 | -24338.791030113975 | 0 | -24338.791030113913 | -24338.791030113975 | -24338.791030114007 | -24338.791030113956 | -24338.791030113956 | -24338.791030113960 | -24338.791030113985 | -24338.791030113960 | -24338.791030113985 | -24338.791030113993 | -24338.791030113967 | -24338.791030113985 | -24338.791030114004 | -24338.791030113996 | -24338.791030113964 | -24338.791030113985 | -24338.791030113985 | -24338.791030113960 | -24338.791030113960 | -24338.791030114004 | ATOM/regtest-1/Ac.inp | |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | 9.6e-15 | 1.0e+02 | -5315.691187428922 | -5315.6911874288671 | 0 | -5315.691187428897 | -5315.691187428867 | -5315.691187428898 | -5315.691187428844 | -5315.691187428844 | -5315.691187428911 | -5315.691187428915 | -5315.691187428911 | -5315.691187428915 | -5315.691187428822 | -5315.691187428856 | -5315.691187428848 | -5315.691187428837 | -5315.691187428845 | -5315.691187428830 | -5315.691187428915 | -5315.691187428915 | -5315.691187428911 | -5315.691187428907 | -5315.691187428816 | ATOM/regtest-1/Ag.inp | |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | 2.9e-14 | 3.5e+01 | -242.815232497784 | -242.81523249778601 | 0 | -242.815232497786 | -242.815232497786 | -242.815232497785 | -242.815232497782 | -242.815232497782 | -242.815232497788 | -242.815232497790 | -242.815232497788 | -242.815232497790 | -242.815232497785 | -242.815232497782 | -242.815232497779 | -242.815232497779 | -242.815232497779 | -242.815232497784 | -242.815232497790 | -242.815232497790 | -242.815232497788 | -242.815232497788 | -242.815232497784 | ATOM/regtest-1/Al.inp | |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | 1.6e-14 | 6.4e+01 | -30427.792798442733 | -30427.792798441711 | 0 | -30427.792798442089 | -30427.792798441518 | -30427.792798442042 | -30427.792798441238 | -30427.792798441238 | -30427.792798441951 | -30427.792798441511 | -30427.792798441951 | -30427.792798441511 | -30427.792798441773 | -30427.792798441234 | -30427.792798441755 | -30427.792798441711 | -30427.792798441707 | -30427.792798441718 | -30427.792798441511 | -30427.792798441511 | -30427.792798441951 | -30427.792798442002 | -30427.792798441540 | ATOM/regtest-1/Am.inp | |
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | 1.9e-15 | 1.0e+02 | -526.694446799817 | -526.69444679981802 | 0 | -526.694446799818 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799817 | -526.694446799817 | -526.694446799818 | -526.694446799818 | -526.694446799818 | ATOM/regtest-1/Ar.inp | |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | 1.6e-14 | 6.1e+01 | -2260.822276847683 | -2260.8222768476812 | 0 | -2260.822276847674 | -2260.822276847660 | -2260.822276847681 | -2260.822276847663 | -2260.822276847663 | -2260.822276847688 | -2260.822276847711 | -2260.822276847688 | -2260.822276847711 | -2260.822276847676 | -2260.822276847669 | -2260.822276847645 | -2260.822276847644 | -2260.822276847645 | -2260.822276847682 | -2260.822276847711 | -2260.822276847711 | -2260.822276847688 | -2260.822276847686 | -2260.822276847662 | ATOM/regtest-1/As.inp | |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | 4.2e-15 | 1.0e+02 | -21838.167125322823 | -21838.16712532267 | 0 | -21838.167125322674 | -21838.167125322623 | -21838.167125322634 | -21838.167125322670 | -21838.167125322670 | -21838.167125322681 | -21838.167125322670 | -21838.167125322681 | -21838.167125322670 | -21838.167125322670 | -21838.167125322670 | -21838.167125322580 | -21838.167125322620 | -21838.167125322645 | -21838.167125322703 | -21838.167125322670 | -21838.167125322670 | -21838.167125322681 | -21838.167125322623 | -21838.167125322667 | ATOM/regtest-1/At.inp | |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | 1.7e-14 | 5.8e+01 | -19017.203789898376 | -19017.203789898012 | 0 | -19017.203789898012 | -19017.203789898340 | -19017.203789897998 | -19017.203789898034 | -19017.203789898034 | -19017.203789898009 | -19017.203789898005 | -19017.203789898009 | -19017.203789898005 | -19017.203789898143 | -19017.203789897983 | -19017.203789898147 | -19017.203789898114 | -19017.203789898136 | -19017.203789898162 | -19017.203789898005 | -19017.203789898005 | -19017.203789898009 | -19017.203789898038 | -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 | ATOM/regtest-1/B.inp | |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | 9.2e-15 | 1.0e+02 | -8135.267022793152 | -8135.2670227930648 | 0 | -8135.267022793065 | -8135.267022793077 | -8135.267022793071 | -8135.267022793090 | -8135.267022793090 | -8135.267022793061 | -8135.267022793090 | -8135.267022793061 | -8135.267022793090 | -8135.267022793042 | -8135.267022793084 | -8135.267022792990 | -8135.267022793012 | -8135.267022793002 | -8135.267022793043 | -8135.267022793090 | -8135.267022793090 | -8135.267022793061 | -8135.267022793064 | -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 | ATOM/regtest-1/Be.inp | |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | 1.1e-14 | 8.7e+01 | -21538.492056252682 | -21538.492056252424 | 0 | -21538.492056252617 | -21538.492056252195 | -21538.492056252617 | -21538.492056252184 | -21538.492056252184 | -21538.492056252599 | -21538.492056252380 | -21538.492056252599 | -21538.492056252380 | -21538.492056252453 | -21538.492056252177 | -21538.492056252489 | -21538.492056252468 | -21538.492056252424 | -21538.492056252438 | -21538.492056252380 | -21538.492056252380 | -21538.492056252599 | -21538.492056252562 | -21538.492056252340 | ATOM/regtest-1/Bi.inp | |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -29092.102935137129 | -29092.102935137089 | 0 | -29092.102935137107 | -29092.102935137089 | -29092.102935137063 | -29092.102935137060 | -29092.102935137060 | -29092.102935137067 | -29092.102935137158 | -29092.102935137067 | -29092.102935137158 | -29092.102935137129 | -29092.102935137125 | -29092.102935137158 | -29092.102935137107 | -29092.102935137122 | -29092.102935137078 | -29092.102935137158 | -29092.102935137158 | -29092.102935137067 | -29092.102935137038 | -29092.102935137074 | ATOM/regtest-1/Bk.inp | |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | 1.9e-15 | 1.0e+02 | -2573.230344502089 | -2573.2303445020848 | 0 | -2573.230344502090 | -2573.230344502088 | -2573.230344502086 | -2573.230344502087 | -2573.230344502087 | -2573.230344502083 | -2573.230344502085 | -2573.230344502083 | -2573.230344502085 | -2573.230344502088 | -2573.230344502086 | -2573.230344502084 | -2573.230344502085 | -2573.230344502088 | -2573.230344502085 | -2573.230344502085 | -2573.230344502085 | -2573.230344502083 | -2573.230344502084 | -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 | 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 | ATOM/regtest-1/Ca.inp | |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | 3.3e-15 | 1.0e+02 | -4755.162250522530 | -4755.1622505225296 | 0 | -4755.162250522530 | -4755.162250522530 | -4755.162250522530 | -4755.162250522527 | -4755.162250522527 | -4755.162250522528 | -4755.162250522530 | -4755.162250522528 | -4755.162250522530 | -4755.162250522545 | -4755.162250522524 | -4755.162250522533 | -4755.162250522526 | -4755.162250522530 | -4755.162250522539 | -4755.162250522530 | -4755.162250522530 | -4755.162250522528 | -4755.162250522523 | -4755.162250522528 | ATOM/regtest-1/Cd.inp | |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -7580.953295739660 | -7580.9532957395704 | 0 | -7580.953295739569 | -7580.953295739564 | -7580.953295739570 | -7580.953295739588 | -7580.953295739588 | -7580.953295739564 | -7580.953295739575 | -7580.953295739564 | -7580.953295739575 | -7580.953295739567 | -7580.953295739564 | -7580.953295739567 | -7580.953295739574 | -7580.953295739570 | -7580.953295739574 | -7580.953295739575 | -7580.953295739575 | -7580.953295739564 | -7580.953295739560 | -7580.953295739577 | ATOM/regtest-1/Ce.inp | |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | 9.5e-15 | 1.0e+02 | -32945.088998311236 | -32945.088998310355 | 0 | -32945.088998310501 | -32945.088998310137 | -32945.088998310435 | -32945.088998310355 | -32945.088998310355 | -32945.088998310450 | -32945.088998310348 | -32945.088998310450 | -32945.088998310348 | -32945.088998310617 | -32945.088998310399 | -32945.088998310275 | -32945.088998310348 | -32945.088998310312 | -32945.088998310588 | -32945.088998310348 | -32945.088998310348 | -32945.088998310450 | -32945.088998310493 | -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 | ATOM/regtest-1/Cl.inp | |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | 8.7e-15 | 1.0e+02 | -32145.587504856194 | -32145.587504854931 | 0 | -32145.587504854961 | -32145.587504854651 | -32145.587504854931 | -32145.587504854779 | -32145.587504854779 | -32145.587504855070 | -32145.587504854830 | -32145.587504855070 | -32145.587504854830 | -32145.587504855059 | -32145.587504854881 | -32145.587504854855 | -32145.587504854975 | -32145.587504854866 | -32145.587504855102 | -32145.587504854830 | -32145.587504854830 | -32145.587504855070 | -32145.587504855048 | -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 | -1380.064008932949 | -1380.064008932947 | -1380.064008932946 | -1380.064008932945 | -1380.064008932945 | -1380.064008932947 | -1380.064008932948 | -1380.064008932947 | -1380.064008932948 | -1380.064008932945 | -1380.064008932947 | -1380.064008932947 | -1380.064008932945 | -1380.064008932948 | -1380.064008932945 | -1380.064008932948 | -1380.064008932948 | -1380.064008932947 | -1380.064008932946 | -1380.064008932947 | ATOM/regtest-1/Co.inp | |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | 2.2e-14 | 4.5e+01 | -1048.280115347609 | -1048.2801153476071 | 0 | -1048.280115347605 | -1048.280115347600 | -1048.280115347607 | -1048.280115347602 | -1048.280115347602 | -1048.280115347612 | -1048.280115347617 | -1048.280115347612 | -1048.280115347617 | -1048.280115347608 | -1048.280115347603 | -1048.280115347584 | -1048.280115347587 | -1048.280115347584 | -1048.280115347611 | -1048.280115347617 | -1048.280115347617 | -1048.280115347612 | -1048.280115347612 | -1048.280115347601 | ATOM/regtest-1/Cr.inp | |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | 1.5e-14 | 6.5e+01 | -7783.852858867027 | -7783.8528588669797 | 0 | -7783.852858866992 | -7783.852858866979 | -7783.852858866980 | -7783.852858866902 | -7783.852858866902 | -7783.852858866982 | -7783.852858867020 | -7783.852858866982 | -7783.852858867020 | -7783.852858866959 | -7783.852858866893 | -7783.852858866957 | -7783.852858866952 | -7783.852858866935 | -7783.852858866951 | -7783.852858867020 | -7783.852858867020 | -7783.852858866982 | -7783.852858866988 | -7783.852858866860 | ATOM/regtest-1/Cs.inp | |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -1660.947580362269 | -1660.9475803622611 | 0 | -1660.947580362262 | -1660.947580362262 | -1660.947580362260 | -1660.947580362264 | -1660.947580362264 | -1660.947580362264 | -1660.947580362260 | -1660.947580362264 | -1660.947580362260 | -1660.947580362258 | -1660.947580362264 | -1660.947580362259 | -1660.947580362257 | -1660.947580362261 | -1660.947580362258 | -1660.947580362260 | -1660.947580362260 | -1660.947580362264 | -1660.947580362266 | -1660.947580362261 | ATOM/regtest-1/Cu.inp | |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | 3.1e-15 | 1.0e+02 | -12424.359254432462 | -12424.359254432262 | 0 | -12424.359254432262 | -12424.359254432286 | -12424.359254432262 | -12424.359254432273 | -12424.359254432273 | -12424.359254432246 | -12424.359254432246 | -12424.359254432246 | -12424.359254432246 | -12424.359254432278 | -12424.359254432300 | -12424.359254432282 | -12424.359254432275 | -12424.359254432262 | -12424.359254432246 | -12424.359254432246 | -12424.359254432246 | -12424.359254432246 | -12424.359254432267 | -12424.359254432289 | ATOM/regtest-1/Dy.inp | |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -13365.376348109839 | -13365.376348109578 | 0 | -13365.376348109539 | -13365.376348109574 | -13365.376348109563 | -13365.376348109578 | -13365.376348109578 | -13365.376348109572 | -13365.376348109590 | -13365.376348109572 | -13365.376348109590 | -13365.376348109545 | -13365.376348109576 | -13365.376348109610 | -13365.376348109601 | -13365.376348109570 | -13365.376348109579 | -13365.376348109590 | -13365.376348109590 | -13365.376348109572 | -13365.376348109585 | -13365.376348109587 | ATOM/regtest-1/Er.inp | |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -28975.418149043584 | -28975.418149043009 | 0 | -28975.418149043009 | -28975.418149042998 | -28975.418149043016 | -28975.418149043038 | -28975.418149043038 | -28975.418149043006 | -28975.418149043009 | -28975.418149043006 | -28975.418149043009 | -28975.418149043027 | -28975.418149043002 | -28975.418149043009 | -28975.418149043016 | -28975.418149043075 | -28975.418149043006 | -28975.418149043009 | -28975.418149043009 | -28975.418149043006 | -28975.418149042984 | -28975.418149042969 | ATOM/regtest-1/Es.inp | |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -11038.900942216243 | -11038.900942216118 | 0 | -11038.900942216102 | -11038.900942216123 | -11038.900942216123 | -11038.900942216138 | -11038.900942216138 | -11038.900942216102 | -11038.900942216113 | -11038.900942216102 | -11038.900942216113 | -11038.900942216118 | -11038.900942216116 | -11038.900942216136 | -11038.900942216133 | -11038.900942216127 | -11038.900942216122 | -11038.900942216113 | -11038.900942216113 | -11038.900942216102 | -11038.900942216127 | -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 | 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 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354047 | -1269.185907354048 | -1269.185907354047 | -1269.185907354047 | ATOM/regtest-1/Fe.inp | |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -31274.345815344659 | -31274.345815344714 | 0 | -31274.345815344685 | -31274.345815344725 | -31274.345815344739 | -31274.345815344743 | -31274.345815344743 | -31274.345815344670 | -31274.345815344706 | -31274.345815344670 | -31274.345815344706 | -31274.345815344725 | -31274.345815344717 | -31274.345815344714 | -31274.345815344779 | -31274.345815344765 | -31274.345815344703 | -31274.345815344706 | -31274.345815344706 | -31274.345815344670 | -31274.345815344710 | -31274.345815344750 | ATOM/regtest-1/Fm.inp | |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | 1.6e-14 | 6.2e+01 | -24256.533496930944 | -24256.5334969301 | 0 | -24256.533496930482 | -24256.533496930006 | -24256.533496930493 | -24256.533496929922 | -24256.533496929922 | -24256.533496930373 | -24256.533496930089 | -24256.533496930373 | -24256.533496930089 | -24256.533496930089 | -24256.533496929886 | -24256.533496930133 | -24256.533496930224 | -24256.533496930158 | -24256.533496930100 | -24256.533496930089 | -24256.533496930089 | -24256.533496930373 | -24256.533496930395 | -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 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524844 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524845 | -141.305136524844 | ATOM/regtest-1/Ga.inp | |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | 7.0e-16 | 1.0e+02 | -10382.687670791604 | -10382.687670791554 | 0 | -10382.687670791549 | -10382.687670791549 | -10382.687670791551 | -10382.687670791554 | -10382.687670791554 | -10382.687670791549 | -10382.687670791554 | -10382.687670791549 | -10382.687670791554 | -10382.687670791547 | -10382.687670791551 | -10382.687670791560 | -10382.687670791562 | -10382.687670791558 | -10382.687670791562 | -10382.687670791554 | -10382.687670791554 | -10382.687670791549 | -10382.687670791551 | -10382.687670791558 | ATOM/regtest-1/Gd.inp | |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | 3.3e-15 | 1.0e+02 | -2076.605271023545 | -2076.6052710235422 | 0 | -2076.605271023544 | -2076.605271023544 | -2076.605271023541 | -2076.605271023546 | -2076.605271023546 | -2076.605271023541 | -2076.605271023542 | -2076.605271023541 | -2076.605271023542 | -2076.605271023543 | -2076.605271023548 | -2076.605271023546 | -2076.605271023549 | -2076.605271023548 | -2076.605271023538 | -2076.605271023542 | -2076.605271023542 | -2076.605271023541 | -2076.605271023540 | -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 | 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 | ATOM/regtest-1/He.inp | |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | 7.6e-16 | 1.0e+02 | -14315.157855084748 | -14315.157855084752 | 0 | -14315.157855084746 | -14315.157855084744 | -14315.157855084741 | -14315.157855084755 | -14315.157855084755 | -14315.157855084746 | -14315.157855084761 | -14315.157855084746 | -14315.157855084761 | -14315.157855084753 | -14315.157855084752 | -14315.157855084752 | -14315.157855084755 | -14315.157855084755 | -14315.157855084746 | -14315.157855084761 | -14315.157855084761 | -14315.157855084746 | -14315.157855084744 | -14315.157855084755 | ATOM/regtest-1/Hf.inp | |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | 1.6e-15 | 1.0e+02 | -18489.969415112271 | -18489.969415112224 | 0 | -18489.969415112224 | -18489.969415112213 | -18489.969415112195 | -18489.969415112206 | -18489.969415112206 | -18489.969415112224 | -18489.969415112235 | -18489.969415112224 | -18489.969415112235 | -18489.969415112238 | -18489.969415112209 | -18489.969415112231 | -18489.969415112231 | -18489.969415112202 | -18489.969415112202 | -18489.969415112235 | -18489.969415112235 | -18489.969415112224 | -18489.969415112206 | -18489.969415112228 | ATOM/regtest-1/Hg.inp | |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -12061.463640656326 | -12061.463640656384 | 0 | -12061.463640656390 | -12061.463640656386 | -12061.463640656382 | -12061.463640656384 | -12061.463640656384 | -12061.463640656366 | -12061.463640656371 | -12061.463640656366 | -12061.463640656371 | -12061.463640656373 | -12061.463640656390 | -12061.463640656420 | -12061.463640656388 | -12061.463640656390 | -12061.463640656380 | -12061.463640656371 | -12061.463640656371 | -12061.463640656366 | -12061.463640656399 | -12061.463640656410 | ATOM/regtest-1/Ho.inp | |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -6277.337937891358 | -6277.3379378913614 | 0 | -6277.337937891353 | -6277.337937891367 | -6277.337937891343 | -6277.337937891354 | -6277.337937891354 | -6277.337937891361 | -6277.337937891361 | -6277.337937891361 | -6277.337937891361 | -6277.337937891356 | -6277.337937891363 | -6277.337937891362 | -6277.337937891365 | -6277.337937891362 | -6277.337937891365 | -6277.337937891361 | -6277.337937891361 | -6277.337937891361 | -6277.337937891361 | -6277.337937891361 | ATOM/regtest-1/I.inp | |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | 3.2e-15 | 1.0e+02 | -5742.002592064516 | -5742.0025920645139 | 0 | -5742.002592064523 | -5742.002592064522 | -5742.002592064532 | -5742.002592064514 | -5742.002592064514 | -5742.002592064514 | -5742.002592064511 | -5742.002592064514 | -5742.002592064511 | -5742.002592064516 | -5742.002592064526 | -5742.002592064528 | -5742.002592064518 | -5742.002592064528 | -5742.002592064510 | -5742.002592064511 | -5742.002592064511 | -5742.002592064514 | -5742.002592064519 | -5742.002592064524 | ATOM/regtest-1/In.inp | |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | 2.8e-15 | 1.0e+02 | -16809.392853649279 | -16809.392853649322 | 0 | -16809.392853649337 | -16809.392853649329 | -16809.392853649340 | -16809.392853649333 | -16809.392853649333 | -16809.392853649275 | -16809.392853649289 | -16809.392853649275 | -16809.392853649289 | -16809.392853649304 | -16809.392853649326 | -16809.392853649329 | -16809.392853649362 | -16809.392853649304 | -16809.392853649322 | -16809.392853649289 | -16809.392853649289 | -16809.392853649275 | -16809.392853649311 | -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 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798058 | -599.894767798058 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | -599.894767798057 | ATOM/regtest-1/K.inp | |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | 5.9e-15 | 1.0e+02 | -1202.238539503363 | -1202.2385395033709 | 0 | -1202.238539503369 | -1202.238539503367 | -1202.238539503367 | -1202.238539503374 | -1202.238539503374 | -1202.238539503367 | -1202.238539503371 | -1202.238539503367 | -1202.238539503371 | -1202.238539503370 | -1202.238539503378 | -1202.238539503375 | -1202.238539503374 | -1202.238539503378 | -1202.238539503371 | -1202.238539503371 | -1202.238539503371 | -1202.238539503367 | -1202.238539503369 | -1202.238539503377 | ATOM/regtest-1/Kr.inp | |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | 2.1e-14 | 4.8e+01 | -8907.178393448085 | -8907.1783934479718 | 0 | -8907.178393447870 | -8907.178393448010 | -8907.178393447872 | -8907.178393447977 | -8907.178393447977 | -8907.178393447972 | -8907.178393447923 | -8907.178393447972 | -8907.178393447923 | -8907.178393448123 | -8907.178393447972 | -8907.178393447808 | -8907.178393447812 | -8907.178393447795 | -8907.178393448157 | -8907.178393447923 | -8907.178393447923 | -8907.178393447972 | -8907.178393447981 | -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 | ATOM/regtest-1/Li.inp | |
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | 3.3e-15 | 1.0e+02 | -33560.761446558608 | -33560.761446558667 | 0 | -33560.761446558630 | -33560.761446558703 | -33560.761446558579 | -33560.761446558739 | -33560.761446558739 | -33560.761446558667 | -33560.761446558623 | -33560.761446558667 | -33560.761446558623 | -33560.761446558659 | -33560.761446558776 | -33560.761446558710 | -33560.761446558703 | -33560.761446558739 | -33560.761446558696 | -33560.761446558623 | -33560.761446558623 | -33560.761446558667 | -33560.761446558652 | -33560.761446558747 | ATOM/regtest-1/Lr.inp | |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -13847.754838320039 | -13847.754838319999 | 0 | -13847.754838319999 | -13847.754838319988 | -13847.754838319986 | -13847.754838319994 | -13847.754838319994 | -13847.754838319990 | -13847.754838320005 | -13847.754838319990 | -13847.754838320005 | -13847.754838319976 | -13847.754838320019 | -13847.754838319976 | -13847.754838320005 | -13847.754838320021 | -13847.754838319992 | -13847.754838320005 | -13847.754838320005 | -13847.754838319990 | -13847.754838320003 | -13847.754838320003 | ATOM/regtest-1/Lu.inp | |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -32034.920390459069 | -32034.920390459109 | 0 | -32034.920390459105 | -32034.920390459160 | -32034.920390459120 | -32034.920390459145 | -32034.920390459145 | -32034.920390459065 | -32034.920390459109 | -32034.920390459065 | -32034.920390459109 | -32034.920390459163 | -32034.920390459196 | -32034.920390459185 | -32034.920390459174 | -32034.920390459196 | -32034.920390459109 | -32034.920390459109 | -32034.920390459109 | -32034.920390459065 | -32034.920390459109 | -32034.920390459174 | ATOM/regtest-1/Md.inp | |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | 1.5e-14 | 6.7e+01 | -199.838235999813 | -199.83823599981 | 0 | -199.838235999809 | -199.838235999812 | -199.838235999809 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999807 | -199.838235999807 | -199.838235999807 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999810 | -199.838235999812 | ATOM/regtest-1/Mg.inp | |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -1148.426745992361 | -1148.426745992359 | 0 | -1148.426745992362 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992359 | -1148.426745992358 | -1148.426745992359 | -1148.426745992358 | -1148.426745992359 | -1148.426745992361 | -1148.426745992360 | -1148.426745992359 | -1148.426745992359 | -1148.426745992358 | -1148.426745992358 | -1148.426745992358 | -1148.426745992359 | -1148.426745992360 | -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 | 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 | ATOM/regtest-1/N.inp | |
| ATOM/regtest-1/Na.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -162.164361900047 | -162.16436190005001 | 0 | -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 | -162.164361900050 | -162.164361900050 | ATOM/regtest-1/Na.inp | |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -3788.706944734586 | -3788.7069447345921 | 0 | -3788.706944734589 | -3788.706944734583 | -3788.706944734586 | -3788.706944734593 | -3788.706944734593 | -3788.706944734592 | -3788.706944734590 | -3788.706944734592 | -3788.706944734590 | -3788.706944734596 | -3788.706944734599 | -3788.706944734597 | -3788.706944734594 | -3788.706944734588 | -3788.706944734588 | -3788.706944734590 | -3788.706944734590 | -3788.706944734592 | -3788.706944734592 | -3788.706944734588 | ATOM/regtest-1/Nb.inp | |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -9285.360557295497 | -9285.3605572954802 | 0 | -9285.360557295488 | -9285.360557295486 | -9285.360557295480 | -9285.360557295471 | -9285.360557295471 | -9285.360557295473 | -9285.360557295486 | -9285.360557295473 | -9285.360557295486 | -9285.360557295489 | -9285.360557295478 | -9285.360557295484 | -9285.360557295489 | -9285.360557295477 | -9285.360557295482 | -9285.360557295486 | -9285.360557295486 | -9285.360557295473 | -9285.360557295460 | -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 | ATOM/regtest-1/Ne.inp | |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -1507.584369129009 | -1507.5843691290081 | 0 | -1507.584369129009 | -1507.584369129007 | -1507.584369129008 | -1507.584369129007 | -1507.584369129007 | -1507.584369129007 | -1507.584369129009 | -1507.584369129007 | -1507.584369129009 | -1507.584369129009 | -1507.584369129010 | -1507.584369129009 | -1507.584369129008 | -1507.584369129008 | -1507.584369129010 | -1507.584369129009 | -1507.584369129009 | -1507.584369129007 | -1507.584369129005 | -1507.584369129006 | ATOM/regtest-1/Ni.inp | |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -32781.062987846963 | -32781.062987846948 | 0 | -32781.062987846926 | -32781.062987846977 | -32781.062987846897 | -32781.062987846977 | -32781.062987846977 | -32781.062987846919 | -32781.062987846992 | -32781.062987846919 | -32781.062987846992 | -32781.062987846919 | -32781.062987846919 | -32781.062987846941 | -32781.062987846992 | -32781.062987846955 | -32781.062987846948 | -32781.062987846992 | -32781.062987846992 | -32781.062987846919 | -32781.062987846890 | -32781.062987846992 | ATOM/regtest-1/No.inp | |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | 3.0e-15 | 1.0e+02 | -26324.227023421838 | -26324.227023421863 | 0 | -26324.227023421801 | -26324.227023421907 | -26324.227023421801 | -26324.227023421907 | -26324.227023421907 | -26324.227023421783 | -26324.227023421863 | -26324.227023421783 | -26324.227023421863 | -26324.227023421849 | -26324.227023421896 | -26324.227023421900 | -26324.227023421870 | -26324.227023421867 | -26324.227023421874 | -26324.227023421863 | -26324.227023421863 | -26324.227023421783 | -26324.227023421809 | -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 | ATOM/regtest-1/O.inp | |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | 1.3e-15 | 1.0e+02 | -16293.593739778924 | -16293.593739778873 | 0 | -16293.593739778878 | -16293.593739778869 | -16293.593739778871 | -16293.593739778858 | -16293.593739778858 | -16293.593739778873 | -16293.593739778860 | -16293.593739778873 | -16293.593739778860 | -16293.593739778880 | -16293.593739778886 | -16293.593739778888 | -16293.593739778853 | -16293.593739778878 | -16293.593739778877 | -16293.593739778860 | -16293.593739778860 | -16293.593739778873 | -16293.593739778880 | -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 | -341.025422074613 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074612 | -341.025422074613 | -341.025422074612 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074613 | -341.025422074614 | -341.025422074613 | -341.025422074613 | -341.025422074613 | -341.025422074612 | -341.025422074612 | -341.025422074613 | ATOM/regtest-1/P.inp | |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | 3.5e-15 | 1.0e+02 | -25009.637645804374 | -25009.637645804305 | 0 | -25009.637645804236 | -25009.637645804254 | -25009.637645804236 | -25009.637645804316 | -25009.637645804316 | -25009.637645804218 | -25009.637645804305 | -25009.637645804218 | -25009.637645804305 | -25009.637645804243 | -25009.637645804276 | -25009.637645804320 | -25009.637645804334 | -25009.637645804305 | -25009.637645804265 | -25009.637645804305 | -25009.637645804305 | -25009.637645804218 | -25009.637645804236 | -25009.637645804323 | ATOM/regtest-1/Pa.inp | |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -19523.620036653581 | -19523.620036653567 | 0 | -19523.620036653527 | -19523.620036653578 | -19523.620036653567 | -19523.620036653567 | -19523.620036653567 | -19523.620036653592 | -19523.620036653567 | -19523.620036653592 | -19523.620036653567 | -19523.620036653563 | -19523.620036653556 | -19523.620036653556 | -19523.620036653574 | -19523.620036653592 | -19523.620036653563 | -19523.620036653567 | -19523.620036653567 | -19523.620036653592 | -19523.620036653570 | -19523.620036653600 | ATOM/regtest-1/Pb.inp | |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | 1.5e-15 | 1.0e+02 | -4937.941493761939 | -4937.9414937619194 | 0 | -4937.941493761919 | -4937.941493761927 | -4937.941493761913 | -4937.941493761924 | -4937.941493761924 | -4937.941493761919 | -4937.941493761924 | -4937.941493761919 | -4937.941493761924 | -4937.941493761912 | -4937.941493761926 | -4937.941493761919 | -4937.941493761912 | -4937.941493761919 | -4937.941493761916 | -4937.941493761924 | -4937.941493761924 | -4937.941493761919 | -4937.941493761916 | -4937.941493761919 | ATOM/regtest-1/Pd.inp | |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | 2.3e-15 | 1.0e+02 | -9651.249736044852 | -9651.2497360448942 | 0 | -9651.249736044900 | -9651.249736044898 | -9651.249736044883 | -9651.249736044894 | -9651.249736044894 | -9651.249736044898 | -9651.249736044874 | -9651.249736044898 | -9651.249736044874 | -9651.249736044900 | -9651.249736044887 | -9651.249736044916 | -9651.249736044903 | -9651.249736044896 | -9651.249736044894 | -9651.249736044874 | -9651.249736044874 | -9651.249736044898 | -9651.249736044909 | -9651.249736044889 | ATOM/regtest-1/Pm.inp | |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -20670.502303047491 | -20670.502303047517 | 0 | -20670.502303047546 | -20670.502303047520 | -20670.502303047531 | -20670.502303047560 | -20670.502303047560 | -20670.502303047499 | -20670.502303047517 | -20670.502303047499 | -20670.502303047517 | -20670.502303047484 | -20670.502303047550 | -20670.502303047520 | -20670.502303047491 | -20670.502303047491 | -20670.502303047509 | -20670.502303047517 | -20670.502303047517 | -20670.502303047499 | -20670.502303047491 | -20670.502303047509 | ATOM/regtest-1/Po.inp | |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | 1.4e-15 | 1.0e+02 | -8895.969300207891 | -8895.9693002079221 | 0 | -8895.969300207922 | -8895.969300207922 | -8895.969300207920 | -8895.969300207917 | -8895.969300207917 | -8895.969300207915 | -8895.969300207924 | -8895.969300207915 | -8895.969300207924 | -8895.969300207924 | -8895.969300207928 | -8895.969300207915 | -8895.969300207920 | -8895.969300207922 | -8895.969300207920 | -8895.969300207924 | -8895.969300207924 | -8895.969300207915 | -8895.969300207922 | -8895.969300207909 | ATOM/regtest-1/Pr.inp | |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | 1.1e-15 | 1.0e+02 | -16995.855824396451 | -16995.855824396458 | 0 | -16995.855824396440 | -16995.855824396458 | -16995.855824396447 | -16995.855824396462 | -16995.855824396462 | -16995.855824396443 | -16995.855824396465 | -16995.855824396443 | -16995.855824396465 | -16995.855824396458 | -16995.855824396451 | -16995.855824396447 | -16995.855824396458 | -16995.855824396462 | -16995.855824396462 | -16995.855824396465 | -16995.855824396465 | -16995.855824396443 | -16995.855824396440 | -16995.855824396462 | ATOM/regtest-1/Pt.inp | |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | 2.6e-15 | 1.0e+02 | -27028.459891878771 | -27028.459891878883 | 0 | -27028.459891878840 | -27028.459891878840 | -27028.459891878883 | -27028.459891878851 | -27028.459891878851 | -27028.459891878887 | -27028.459891878891 | -27028.459891878887 | -27028.459891878891 | -27028.459891878883 | -27028.459891878887 | -27028.459891878854 | -27028.459891878876 | -27028.459891878814 | -27028.459891878851 | -27028.459891878891 | -27028.459891878891 | -27028.459891878887 | -27028.459891878832 | -27028.459891878858 | ATOM/regtest-1/Pu.inp | |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -14723.104398983784 | -14723.104398983764 | 0 | -14723.104398983745 | -14723.104398983751 | -14723.104398983740 | -14723.104398983771 | -14723.104398983771 | -14723.104398983745 | -14723.104398983764 | -14723.104398983745 | -14723.104398983764 | -14723.104398983767 | -14723.104398983764 | -14723.104398983789 | -14723.104398983776 | -14723.104398983776 | -14723.104398983753 | -14723.104398983764 | -14723.104398983764 | -14723.104398983745 | -14723.104398983742 | -14723.104398983782 | ATOM/regtest-1/Ra.inp | |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -2936.319637163677 | -2936.3196371636818 | 0 | -2936.319637163683 | -2936.319637163679 | -2936.319637163683 | -2936.319637163677 | -2936.319637163677 | -2936.319637163682 | -2936.319637163684 | -2936.319637163682 | -2936.319637163684 | -2936.319637163685 | -2936.319637163681 | -2936.319637163679 | -2936.319637163678 | -2936.319637163679 | -2936.319637163683 | -2936.319637163684 | -2936.319637163684 | -2936.319637163682 | -2936.319637163681 | -2936.319637163679 | ATOM/regtest-1/Rb.inp | |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | 3.6e-15 | 1.0e+02 | -15779.783125021524 | -15779.783125021482 | 0 | -15779.783125021460 | -15779.783125021426 | -15779.783125021517 | -15779.783125021506 | -15779.783125021506 | -15779.783125021531 | -15779.783125021482 | -15779.783125021531 | -15779.783125021482 | -15779.783125021479 | -15779.783125021448 | -15779.783125021429 | -15779.783125021488 | -15779.783125021433 | -15779.783125021491 | -15779.783125021482 | -15779.783125021482 | -15779.783125021531 | -15779.783125021464 | -15779.783125021444 | ATOM/regtest-1/Re.inp | |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -4682.991529519688 | -4682.9915295196824 | 0 | -4682.991529519684 | -4682.991529519678 | -4682.991529519683 | -4682.991529519686 | -4682.991529519686 | -4682.991529519679 | -4682.991529519679 | -4682.991529519679 | -4682.991529519679 | -4682.991529519684 | -4682.991529519682 | -4682.991529519684 | -4682.991529519685 | -4682.991529519683 | -4682.991529519676 | -4682.991529519679 | -4682.991529519679 | -4682.991529519679 | -4682.991529519682 | -4682.991529519692 | ATOM/regtest-1/Rh.inp | |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | 2.2e-15 | 1.0e+02 | -21819.776384259414 | -21819.776384259421 | 0 | -21819.776384259392 | -21819.776384259436 | -21819.776384259396 | -21819.776384259418 | -21819.776384259418 | -21819.776384259407 | -21819.776384259454 | -21819.776384259407 | -21819.776384259454 | -21819.776384259389 | -21819.776384259429 | -21819.776384259447 | -21819.776384259385 | -21819.776384259421 | -21819.776384259469 | -21819.776384259454 | -21819.776384259454 | -21819.776384259407 | -21819.776384259429 | -21819.776384259425 | ATOM/regtest-1/Rn.inp | |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -4438.882360361475 | -4438.8823603614937 | 0 | -4438.882360361494 | -4438.882360361486 | -4438.882360361498 | -4438.882360361494 | -4438.882360361494 | -4438.882360361498 | -4438.882360361489 | -4438.882360361498 | -4438.882360361489 | -4438.882360361489 | -4438.882360361501 | -4438.882360361499 | -4438.882360361481 | -4438.882360361489 | -4438.882360361491 | -4438.882360361489 | -4438.882360361489 | -4438.882360361498 | -4438.882360361501 | -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 | -398.093297681922 | -398.093297681922 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681921 | -398.093297681922 | -398.093297681921 | -398.093297681922 | ATOM/regtest-1/S.inp | |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | 3.3e-15 | 1.0e+02 | -6310.230407621436 | -6310.2304076214268 | 0 | -6310.230407621427 | -6310.230407621432 | -6310.230407621422 | -6310.230407621429 | -6310.230407621429 | -6310.230407621431 | -6310.230407621406 | -6310.230407621431 | -6310.230407621406 | -6310.230407621424 | -6310.230407621418 | -6310.230407621425 | -6310.230407621429 | -6310.230407621437 | -6310.230407621420 | -6310.230407621406 | -6310.230407621406 | -6310.230407621431 | -6310.230407621424 | -6310.230407621430 | ATOM/regtest-1/Sb.inp | |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -758.665287388325 | -758.66528738832699 | 0 | -758.665287388329 | -758.665287388327 | -758.665287388328 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388328 | -758.665287388328 | -758.665287388329 | -758.665287388328 | -758.665287388327 | -758.665287388329 | -758.665287388327 | -758.665287388327 | -758.665287388327 | -758.665287388328 | -758.665287388328 | ATOM/regtest-1/Sc.inp | |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | 2.5e-15 | 1.0e+02 | -2401.120959563841 | -2401.120959563852 | 0 | -2401.120959563855 | -2401.120959563850 | -2401.120959563855 | -2401.120959563854 | -2401.120959563854 | -2401.120959563858 | -2401.120959563850 | -2401.120959563858 | -2401.120959563850 | -2401.120959563853 | -2401.120959563851 | -2401.120959563851 | -2401.120959563851 | -2401.120959563851 | -2401.120959563852 | -2401.120959563850 | -2401.120959563850 | -2401.120959563858 | -2401.120959563852 | -2401.120959563853 | ATOM/regtest-1/Se.inp | |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | 3.3e-15 | 1.0e+02 | -289.360567005378 | -289.36056700537898 | 0 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005379 | -289.360567005378 | -289.360567005379 | ATOM/regtest-1/Si.inp | |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | 1.4e-15 | 1.0e+02 | -10038.122558654788 | -10038.122558654823 | 0 | -10038.122558654835 | -10038.122558654824 | -10038.122558654824 | -10038.122558654826 | -10038.122558654826 | -10038.122558654821 | -10038.122558654823 | -10038.122558654821 | -10038.122558654823 | -10038.122558654832 | -10038.122558654819 | -10038.122558654832 | -10038.122558654824 | -10038.122558654821 | -10038.122558654808 | -10038.122558654823 | -10038.122558654823 | -10038.122558654821 | -10038.122558654812 | -10038.122558654824 | ATOM/regtest-1/Sm.inp | |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | 1.8e-15 | 1.0e+02 | -6019.814831869649 | -6019.814831869664 | 0 | -6019.814831869665 | -6019.814831869664 | -6019.814831869669 | -6019.814831869666 | -6019.814831869666 | -6019.814831869664 | -6019.814831869660 | -6019.814831869664 | -6019.814831869660 | -6019.814831869664 | -6019.814831869675 | -6019.814831869661 | -6019.814831869660 | -6019.814831869659 | -6019.814831869668 | -6019.814831869660 | -6019.814831869660 | -6019.814831869664 | -6019.814831869664 | -6019.814831869671 | ATOM/regtest-1/Sn.inp | |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -3129.388218546485 | -3129.3882185464922 | 0 | -3129.388218546492 | -3129.388218546495 | -3129.388218546496 | -3129.388218546492 | -3129.388218546492 | -3129.388218546491 | -3129.388218546492 | -3129.388218546491 | -3129.388218546492 | -3129.388218546489 | -3129.388218546491 | -3129.388218546483 | -3129.388218546489 | -3129.388218546495 | -3129.388218546491 | -3129.388218546492 | -3129.388218546492 | -3129.388218546491 | -3129.388218546495 | -3129.388218546496 | ATOM/regtest-1/Sr.inp | |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | 1.4e-15 | 1.0e+02 | -14795.474901677364 | -14795.47490167738 | 0 | -14795.474901677364 | -14795.474901677369 | -14795.474901677397 | -14795.474901677380 | -14795.474901677380 | -14795.474901677377 | -14795.474901677364 | -14795.474901677377 | -14795.474901677364 | -14795.474901677384 | -14795.474901677400 | -14795.474901677384 | -14795.474901677397 | -14795.474901677391 | -14795.474901677373 | -14795.474901677364 | -14795.474901677364 | -14795.474901677377 | -14795.474901677389 | -14795.474901677397 | ATOM/regtest-1/Ta.inp | |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | 1.1e-15 | 1.0e+02 | -11229.649115708382 | -11229.649115708391 | 0 | -11229.649115708389 | -11229.649115708389 | -11229.649115708384 | -11229.649115708380 | -11229.649115708380 | -11229.649115708398 | -11229.649115708387 | -11229.649115708398 | -11229.649115708387 | -11229.649115708378 | -11229.649115708395 | -11229.649115708398 | -11229.649115708393 | -11229.649115708391 | -11229.649115708393 | -11229.649115708387 | -11229.649115708387 | -11229.649115708398 | -11229.649115708400 | -11229.649115708404 | ATOM/regtest-1/Tb.inp | |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | 6.3e-15 | 1.0e+02 | -4206.714144398905 | -4206.7141443988903 | 0 | -4206.714144398888 | -4206.714144398895 | -4206.714144398909 | -4206.714144398893 | -4206.714144398893 | -4206.714144398897 | -4206.714144398869 | -4206.714144398897 | -4206.714144398869 | -4206.714144398871 | -4206.714144398898 | -4206.714144398878 | -4206.714144398884 | -4206.714144398890 | -4206.714144398864 | -4206.714144398869 | -4206.714144398869 | -4206.714144398897 | -4206.714144398898 | -4206.714144398877 | ATOM/regtest-1/Tc.inp | |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | 1.9e-15 | 1.0e+02 | -6614.277191170443 | -6614.2771911704276 | 0 | -6614.277191170429 | -6614.277191170433 | -6614.277191170430 | -6614.277191170424 | -6614.277191170424 | -6614.277191170415 | -6614.277191170433 | -6614.277191170415 | -6614.277191170433 | -6614.277191170415 | -6614.277191170426 | -6614.277191170426 | -6614.277191170428 | -6614.277191170439 | -6614.277191170419 | -6614.277191170433 | -6614.277191170433 | -6614.277191170415 | -6614.277191170428 | -6614.277191170431 | ATOM/regtest-1/Te.inp | |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | 2.4e-15 | 1.0e+02 | -24362.665311390039 | -24362.66531138997 | 0 | -24362.665311389959 | -24362.665311389970 | -24362.665311389999 | -24362.665311389970 | -24362.665311389970 | -24362.665311389988 | -24362.665311389956 | -24362.665311389988 | -24362.665311389956 | -24362.665311389988 | -24362.665311390028 | -24362.665311390003 | -24362.665311390021 | -24362.665311389970 | -24362.665311389963 | -24362.665311389956 | -24362.665311389956 | -24362.665311389988 | -24362.665311389981 | -24362.665311390003 | ATOM/regtest-1/Th.inp | |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | 3.5e-15 | 1.0e+02 | -849.069869775765 | -849.069869775764 | 0 | -849.069869775764 | -849.069869775763 | -849.069869775767 | -849.069869775766 | -849.069869775766 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775765 | -849.069869775763 | -849.069869775765 | -849.069869775763 | -849.069869775766 | -849.069869775763 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | -849.069869775764 | ATOM/regtest-1/Ti.inp | |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | 2.9e-15 | 1.0e+02 | -18964.980392422782 | -18964.980392422687 | 0 | -18964.980392422658 | -18964.980392422687 | -18964.980392422691 | -18964.980392422724 | -18964.980392422724 | -18964.980392422698 | -18964.980392422643 | -18964.980392422698 | -18964.980392422643 | -18964.980392422633 | -18964.980392422702 | -18964.980392422662 | -18964.980392422698 | -18964.980392422673 | -18964.980392422658 | -18964.980392422643 | -18964.980392422643 | -18964.980392422698 | -18964.980392422691 | -18964.980392422687 | ATOM/regtest-1/Tl.inp | |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | 2.0e-15 | 1.0e+02 | -12943.673231341332 | -12943.673231341249 | 0 | -12943.673231341232 | -12943.673231341232 | -12943.673231341243 | -12943.673231341249 | -12943.673231341249 | -12943.673231341234 | -12943.673231341250 | -12943.673231341234 | -12943.673231341250 | -12943.673231341249 | -12943.673231341258 | -12943.673231341272 | -12943.673231341256 | -12943.673231341267 | -12943.673231341223 | -12943.673231341250 | -12943.673231341250 | -12943.673231341234 | -12943.673231341223 | -12943.673231341247 | ATOM/regtest-1/Tm.inp | |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -25598.130377186080 | -25598.130377186135 | 0 | -25598.130377186117 | -25598.130377186066 | -25598.130377186106 | -25598.130377186066 | -25598.130377186066 | -25598.130377186135 | -25598.130377186135 | -25598.130377186135 | -25598.130377186135 | -25598.130377186088 | -25598.130377186186 | -25598.130377186106 | -25598.130377186157 | -25598.130377186102 | -25598.130377186142 | -25598.130377186135 | -25598.130377186135 | -25598.130377186135 | -25598.130377186073 | -25598.130377186098 | ATOM/regtest-1/U.inp | |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -941.660675122609 | -941.66067512260804 | 0 | -941.660675122608 | -941.660675122609 | -941.660675122608 | -941.660675122609 | -941.660675122609 | -941.660675122607 | -941.660675122607 | -941.660675122607 | -941.660675122607 | -941.660675122608 | -941.660675122609 | -941.660675122608 | -941.660675122608 | -941.660675122610 | -941.660675122608 | -941.660675122607 | -941.660675122607 | -941.660675122607 | -941.660675122608 | -941.660675122609 | ATOM/regtest-1/V.inp | |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | 2.1e-15 | 1.0e+02 | -15283.018032218348 | -15283.018032218435 | 0 | -15283.018032218435 | -15283.018032218430 | -15283.018032218442 | -15283.018032218435 | -15283.018032218435 | -15283.018032218457 | -15283.018032218415 | -15283.018032218457 | -15283.018032218415 | -15283.018032218446 | -15283.018032218446 | -15283.018032218435 | -15283.018032218455 | -15283.018032218402 | -15283.018032218415 | -15283.018032218415 | -15283.018032218415 | -15283.018032218457 | -15283.018032218426 | -15283.018032218451 | ATOM/regtest-1/W.inp | |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | 3.4e-15 | 1.0e+02 | -5307.534782330825 | -5307.5347823308366 | 0 | -5307.534782330819 | -5307.534782330828 | -5307.534782330820 | -5307.534782330838 | -5307.534782330838 | -5307.534782330827 | -5307.534782330837 | -5307.534782330827 | -5307.534782330837 | -5307.534782330837 | -5307.534782330842 | -5307.534782330835 | -5307.534782330838 | -5307.534782330841 | -5307.534782330836 | -5307.534782330837 | -5307.534782330837 | -5307.534782330827 | -5307.534782330818 | -5307.534782330840 | ATOM/regtest-1/Xe.inp | |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | 3.5e-15 | 1.0e+02 | -3333.557345854181 | -3333.5573458541812 | 0 | -3333.557345854181 | -3333.557345854193 | -3333.557345854184 | -3333.557345854182 | -3333.557345854182 | -3333.557345854183 | -3333.557345854181 | -3333.557345854183 | -3333.557345854181 | -3333.557345854177 | -3333.557345854178 | -3333.557345854178 | -3333.557345854175 | -3333.557345854182 | -3333.557345854178 | -3333.557345854181 | -3333.557345854181 | -3333.557345854183 | -3333.557345854184 | -3333.557345854181 | ATOM/regtest-1/Y.inp | |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | 2.7e-15 | 1.0e+02 | -13395.794054369167 | -13395.794054369175 | 0 | -13395.794054369155 | -13395.794054369211 | -13395.794054369208 | -13395.794054369175 | -13395.794054369175 | -13395.794054369169 | -13395.794054369175 | -13395.794054369169 | -13395.794054369175 | -13395.794054369184 | -13395.794054369177 | -13395.794054369180 | -13395.794054369209 | -13395.794054369193 | -13395.794054369197 | -13395.794054369175 | -13395.794054369175 | -13395.794054369169 | -13395.794054369173 | -13395.794054369206 | ATOM/regtest-1/Yb.inp | |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | 1.7e-15 | 1.0e+02 | -1699.535304184783 | -1699.535304184785 | 0 | -1699.535304184783 | -1699.535304184785 | -1699.535304184784 | -1699.535304184783 | -1699.535304184783 | -1699.535304184785 | -1699.535304184786 | -1699.535304184785 | -1699.535304184786 | -1699.535304184782 | -1699.535304184783 | -1699.535304184782 | -1699.535304184783 | -1699.535304184783 | -1699.535304184784 | -1699.535304184786 | -1699.535304184786 | -1699.535304184785 | -1699.535304184785 | -1699.535304184785 | ATOM/regtest-1/Zn.inp | |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | 3.1e-15 | 1.0e+02 | -3536.662607697585 | -3536.6626076975822 | 0 | -3536.662607697579 | -3536.662607697583 | -3536.662607697582 | -3536.662607697582 | -3536.662607697582 | -3536.662607697583 | -3536.662607697575 | -3536.662607697583 | -3536.662607697575 | -3536.662607697572 | -3536.662607697593 | -3536.662607697589 | -3536.662607697584 | -3536.662607697581 | -3536.662607697577 | -3536.662607697575 | -3536.662607697575 | -3536.662607697583 | -3536.662607697576 | -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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/F_3.inp | |
| ATOM/regtest-2/F_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.517790822114 | -23.517790822115 | 0 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | -23.517790822115 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/He_3.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 | ATOM/regtest-2/He_5.inp | |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | 8.2e-15 | 1.0e+02 | -19601.624766751498 | -19601.624766751029 | 0 | -19601.624766750967 | -19601.624766751178 | -19601.624766751076 | -19601.624766751029 | -19601.624766751029 | -19601.624766751011 | -19601.624766750982 | -19601.624766751011 | -19601.624766750982 | -19601.624766751189 | -19601.624766751145 | -19601.624766751109 | -19601.624766751072 | -19601.624766751047 | -19601.624766751003 | -19601.624766750982 | -19601.624766750982 | -19601.624766751011 | -19601.624766751116 | -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 | 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 | 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 | ATOM/regtest-2/Ru_conf.inp | |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | 5.5e-15 | 1.0e+02 | -25598.253318868672 | -25598.253318868792 | 0 | -25598.253318868788 | -25598.253318868650 | -25598.253318868748 | -25598.253318868803 | -25598.253318868803 | -25598.253318868865 | -25598.253318868781 | -25598.253318868865 | -25598.253318868781 | -25598.253318868792 | -25598.253318868821 | -25598.253318868887 | -25598.253318868759 | -25598.253318868763 | -25598.253318868814 | -25598.253318868781 | -25598.253318868781 | -25598.253318868865 | -25598.253318868872 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-2/slater_10.inp | |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | 2.1e-13 | 3.4e+00 | -24.243036046113001 | -24.243036046113001 | 0 | -24.243036046109 | -24.243036046114 | -24.243036046113 | -24.243036046113 | -24.243036046113 | -24.243036046114 | -24.243036046113 | -24.243036046114 | -24.243036046113 | -24.243036046115 | -24.243036046111 | -24.243036046108 | -24.243036046108 | -24.243036046113 | -24.243036046114 | -24.243036046113 | -24.243036046113 | -24.243036046114 | -24.243036046117 | -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 | 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 | 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 | ATOM/regtest-2/slater_5.inp | |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 3.0e-10 | 1.3e+06 | 3762956.0625764877 | 3762956.0625573313 | 0 | 3762956.0627010632 | 3762956.0620072009 | 3762956.0633652047 | 3762956.0614875639 | 3762956.0614875639 | 3762956.0625573313 | 3762956.0625616303 | 3762956.0625573313 | 3762956.0625616303 | 3762956.0635722242 | 3762956.0618939423 | 3762956.0630297391 | 3762956.0627791435 | 3762956.0620535472 | 3762956.0614917898 | 3762956.0625616303 | 3762956.0625616303 | 3762956.0625573313 | 3762956.0621810784 | 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 | 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 | 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 | 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 | ATOM/regtest-libxc/C_tpss_libxc.inp | ||
| ATOM/regtest-libxc/He_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.344281337758 | -1.3442813377580001 | 0 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | -1.344281337758 | ATOM/regtest-libxc/He_4.inp | ||
| ATOM/regtest-pseudo/C-HF-q4-semi.inp | 56 | 1.0e-06 | 7.4e-09 | 1.4e+02 | 7.4532330859 | 7.4532330698999996 | 0 | 7.4532330530 | 7.4532330699 | 7.4532331036 | 7.4532330816 | 7.4532330816 | 7.4532330444 | 7.4532331010 | 7.4532330444 | 7.4532331010 | 7.4532331228 | 7.4532331251 | 7.4532330467 | 7.4532330338 | 7.4532330555 | 7.4532330353 | 7.4532331010 | 7.4532331010 | 7.4532330444 | 7.4532330838 | 7.4532330598 | ATOM/regtest-pseudo/C-HF-q4-semi.inp | |
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 1.2e-08 | 8.5e+01 | 7.4541227593 | 7.4541227738 | 0 | 7.4541227310 | 7.4541228146 | 7.4541227640 | 7.4541227738 | 7.4541227738 | 7.4541227502 | 7.4541227775 | 7.4541227502 | 7.4541227775 | 7.4541228619 | 7.4541227670 | 7.4541227431 | 7.4541228020 | 7.4541227636 | 7.4541227439 | 7.4541227775 | 7.4541227775 | 7.4541227502 | 7.4541228099 | 7.4541228111 | ATOM/regtest-pseudo/C-HF-q4.inp | |
| ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp | 56 | 1.0e-06 | 1.1e-08 | 9.1e+01 | 7.3738760034 | 7.3738759720999996 | 0 | 7.3738760324 | 7.3738759364 | 7.3738760126 | 7.3738759224 | 7.3738759224 | 7.3738759238 | 7.3738759817 | 7.3738759238 | 7.3738759817 | 7.3738759721 | 7.3738758910 | 7.3738759854 | 7.3738759268 | 7.3738760066 | 7.3738759758 | 7.3738759817 | 7.3738759817 | 7.3738759238 | 7.3738759604 | 7.3738759981 | ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp | |
| ATOM/regtest-pseudo/C-rsPBE-q4-num.inp | 56 | 1.0e-06 | 8.7e-09 | 1.1e+02 | 7.3738759652 | 7.3738759640999998 | 0 | 7.3738758997 | 7.3738760057 | 7.3738759270 | 7.3738759641 | 7.3738759641 | 7.3738759904 | 7.3738759279 | 7.3738759904 | 7.3738759279 | 7.3738759485 | 7.3738759071 | 7.3738759414 | 7.3738759830 | 7.3738760108 | 7.3738759256 | 7.3738759279 | 7.3738759279 | 7.3738759904 | 7.3738759845 | 7.3738759783 | ATOM/regtest-pseudo/C-rsPBE-q4-num.inp | |
| ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp | 56 | 1.0e-06 | 1.2e-08 | 8.6e+01 | 7.3738759429 | 7.3738759505999996 | 0 | 7.3738759699 | 7.3738759253 | 7.3738759248 | 7.3738759506 | 7.3738759506 | 7.3738759139 | 7.3738759358 | 7.3738759139 | 7.3738759358 | 7.3738759612 | 7.3738759826 | 7.3738759517 | 7.3738759884 | 7.3738760363 | 7.3738759967 | 7.3738759358 | 7.3738759358 | 7.3738759139 | 7.3738759610 | 7.3738759140 | ATOM/regtest-pseudo/C-rsPBE-q4-semi.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 | 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 | 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 | 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 | 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 | 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 | ATOM/regtest-pseudo/C_nlcc_2.inp | |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 1.5e-04 | 3.3e+01 | 21.5230740778 | 21.523294274000001 | 0 | 21.5265637049 | 21.5223389970 | 21.5229695897 | 21.5222185288 | 21.5222185288 | 21.5251200397 | 21.5227069917 | 21.5251200397 | 21.5227069917 | 21.5253955039 | 21.5221606169 | 21.5238161603 | 21.5218938584 | 21.5232942740 | 21.5244793245 | 21.5227069917 | 21.5227069917 | 21.5251200397 | 21.5261679320 | 21.5241507690 | ATOM/regtest-pseudo/C_nlcc_3.inp | |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 5.0e-05 | 2.0e-05 | 2.5e+00 | 1463.8990228046 | 1463.9165946671999 | 0 | 1463.9456586181 | 1463.9063321677 | 1463.8881361653 | 1463.9355677461 | 1463.9355677461 | 1463.9165946672 | 1463.9399633960 | 1463.9165946672 | 1463.9399633960 | 1463.9147013347 | 1463.9197918323 | 1463.9132040758 | 1463.9361658405 | 1463.9149126760 | 1463.9214339600 | 1463.9399633960 | 1463.9399633960 | 1463.9165946672 | 1463.9149798259 | 1463.9105188556 | ATOM/regtest-pseudo/C_nlcc_4.inp | |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 4.0e-07 | 1.7e-07 | 2.3e+00 | 2.5428630897 | 2.5428630884999999 | 0 | 2.5428630885 | 2.5428631644 | 2.5428629650 | 2.5428633865 | 2.5428633865 | 2.5428629564 | 2.5428627072 | 2.5428629564 | 2.5428627072 | 2.5428631912 | 2.5428632391 | 2.5428635328 | 2.5428633061 | 2.5428634559 | 2.5428630450 | 2.5428627072 | 2.5428627072 | 2.5428629564 | 2.5428630953 | 2.5428629264 | 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 | ATOM/regtest-pseudo/Li_NLCC.inp | |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 1.1e-09 | 9.2e+02 | 30.4819187720 | 30.481918800799999 | 0 | 30.4819188008 | 30.4819187827 | 30.4819187677 | 30.4819188053 | 30.4819188053 | 30.4819187893 | 30.4819188073 | 30.4819187893 | 30.4819188073 | 30.4819188081 | 30.4819187954 | 30.4819187860 | 30.4819187730 | 30.4819187968 | 30.4819188026 | 30.4819188073 | 30.4819188073 | 30.4819187893 | 30.4819187839 | 30.4819188040 | ATOM/regtest-pseudo/O-B97-q6.inp | |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 1.7e-07 | 5.9e+00 | 2055.4453718494 | 2055.4451997247002 | 0 | 2055.4455508811 | 2055.4451700645 | 2055.4453574813 | 2055.4453719593 | 2055.4453719593 | 2055.4451963789 | 2055.4450843683 | 2055.4451963789 | 2055.4450843683 | 2055.4452527740 | 2055.4452387258 | 2055.4451997247 | 2055.4452104835 | 2055.4452909363 | 2055.4452877356 | 2055.4450843683 | 2055.4450843683 | 2055.4451963789 | 2055.4451885481 | 2055.4452210239 | 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 | 0.093857165300000003 | 0 | 0.9385716530E-01 | 0.9385716532E-01 | 0.9385716530E-01 | 0.9385716531E-01 | 0.9385716531E-01 | 0.9385716533E-01 | 0.9385716530E-01 | 0.9385716533E-01 | 0.9385716530E-01 | 0.9385716532E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716529E-01 | 0.9385716530E-01 | 0.9385716530E-01 | 0.9385716533E-01 | 0.9385716531E-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 | 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 | 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 | 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 | 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 | ATOM/regtest-pseudo/upf2.inp | |
| DFTB/regtest-debug/ch2o_t01.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.712276774819E+00 | 0.71227677481899998 | 0 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | DFTB/regtest-debug/ch2o_t01.inp | |
| DFTB/regtest-debug/ch2o_t02.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.712276774819E+00 | 0.71227677481899998 | 0 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | 0.712276774819E+00 | DFTB/regtest-debug/ch2o_t02.inp | |
| DFTB/regtest-debug/ch2o_t03.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.755534217819E+00 | 0.75553421781899999 | 0 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | 0.755534217819E+00 | DFTB/regtest-debug/ch2o_t03.inp | |
| DFTB/regtest-debug/ch2o_t04.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.718756134707E+00 | 0.71875613470699995 | 0 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | 0.718756134707E+00 | DFTB/regtest-debug/ch2o_t04.inp | |
| DFTB/regtest-nonscc/MoS.inp | 1 | 1.0e-14 | 3.4e-15 | 1.0e+00 | -2.99616182900092 | -2.9961618290009202 | 0 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | DFTB/regtest-nonscc/MoS.inp | |
| DFTB/regtest-nonscc/MoS_atprop.inp | 1 | 1.0e-14 | 3.4e-15 | 1.0e+00 | -2.99616182900092 | -2.9961618290009202 | 0 | -2.99616182900092 | -2.99616182900091 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | -2.99616182900092 | 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 | -5.82072731467941 | -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 | -5.82159061359821 | -5.82159061359820 | -5.82159061359821 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359821 | -5.82159061359821 | -5.82159061359821 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -5.82159061359820 | -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 | -5.81373413468792 | -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 | -5.81373413468792 | -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 | 1.7e-15 | 1.0e+00 | -5.81281420275335 | -5.8128142027533496 | 0 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275335 | -5.81281420275334 | -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 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | 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 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -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 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -8.55586246566685 | -8.55586246566686 | -8.55586246566686 | -8.55586246566686 | -8.55586246566685 | -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 | 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 | 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 | 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 | -0.71042952969309 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969308 | -0.71042952969307 | -0.71042952969308 | -0.71042952969308 | DFTB/regtest-nonscc/h2-4.inp | |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | 1.3e-15 | 6.0e+01 | -131.08636939008761 | -131.08636939008778 | 0 | -131.08636939008784 | -131.08636939008781 | -131.08636939008787 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008775 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008778 | -131.08636939008767 | DFTB/regtest-nonscc/h2o-32_1.inp | |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | 6.5e-16 | 4.0e+01 | -131.07999691054360 | -131.07999691054357 | 0 | -131.07999691054354 | -131.07999691054357 | -131.07999691054351 | -131.07999691054360 | -131.07999691054360 | -131.07999691054349 | -131.07999691054360 | -131.07999691054357 | -131.07999691054354 | -131.07999691054357 | -131.07999691054351 | -131.07999691054357 | -131.07999691054357 | -131.07999691054357 | -131.07999691054360 | -131.07999691054360 | -131.07999691054360 | -131.07999691054357 | -131.07999691054351 | -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 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566397 | -131.07520911566402 | -131.07520911566402 | -131.07520911566399 | -131.07520911566402 | -131.07520911566399 | DFTB/regtest-nonscc/h2o-32_3.inp | |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 5.0e-14 | 4.3e-16 | 5.0e+00 | -131.07520911521166 | -131.07520911521175 | 0 | -131.07520911521178 | -131.07520911521175 | -131.07520911521178 | -131.07520911521172 | -131.07520911521175 | -131.07520911521178 | -131.07520911521175 | -131.07520911521169 | -131.07520911521169 | -131.07520911521175 | -131.07520911521172 | -131.07520911521178 | -131.07520911521175 | -131.07520911521175 | -131.07520911521169 | -131.07520911521175 | -131.07520911521175 | -131.07520911521169 | -131.07520911521178 | -131.07520911521175 | DFTB/regtest-nonscc/h2o-32_4.inp | |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | 1.3e-15 | 6.0e+01 | -131.08636939008761 | -131.08636939008778 | 0 | -131.08636939008784 | -131.08636939008781 | -131.08636939008787 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008764 | -131.08636939008775 | -131.08636939008781 | -131.08636939008781 | -131.08636939008761 | -131.08636939008778 | -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 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572790 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | -4.86560729572791 | DFTB/regtest-nonscc/n2.inp | |
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | 0.0e+00 | 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 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | -4.83731808711857 | DFTB/regtest-nonscc/s2.inp | |
| DFTB/regtest-nonscc/si_kp1.inp | 1 | 1.0e-13 | 8.8e-16 | 1.0e+01 | -10.063582034753917 | -10.06358203475393 | 0 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475393 | -10.06358203475392 | -10.06358203475392 | -10.06358203475392 | -10.06358203475393 | -10.06358203475393 | -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 | -4.0861163295455496 | 0 | -4.08611632954555 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954554 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | -4.08611632954554 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954554 | -4.08611632954554 | -4.08611632954555 | -4.08611632954555 | -4.08611632954555 | 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 | -4.08611630192434 | -4.08611630192435 | -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 | -4.08611630192434 | -4.08611630192434 | -4.08611630192434 | 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 | 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 | 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 | -32.67544573650539 | -32.67544573650540 | -32.67544573650539 | -32.67544573650540 | -32.67544573650540 | -32.67544573650539 | -32.67544573650539 | -32.67544573650540 | -32.67544573650540 | -32.67544573650541 | -32.67544573650541 | -32.67544573650540 | -32.67544573650540 | -32.67544573650540 | -32.67544573650539 | -32.67544573650539 | -32.67544573650540 | -32.67544573650539 | -32.67544573650541 | 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 | -4.08521550626913 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626912 | -4.08521550626913 | 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 | 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 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338065 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -3.91584441338061 | -3.91584441338061 | -3.91584441338064 | -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 | -13.76936383448731 | -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 | -13.76936383448731 | -13.76936383448729 | -13.76936383448731 | -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 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591555 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -13.76786043591554 | -13.76786043591555 | -13.76786043591554 | -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 | -5.76250962732555 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732554 | -5.76250962732555 | -5.76250962732554 | DFTB/regtest-scc/ch2o-1.inp | |
| DFTB/regtest-scc/ch2o-2.inp | 1 | 1.0e-14 | 1.9e-15 | 1.0e+00 | -5.75087368892706 | -5.7508736889270597 | 0 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892707 | -5.75087368892707 | -5.75087368892706 | -5.75087368892707 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -5.75087368892706 | -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 | DFTB/regtest-scc/ch2o-3.inp | |
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | 1.4e-14 | 2.2e+00 | -5.75087369849484 | -5.7508736984948996 | 0 | -5.75087369849485 | -5.75087369849490 | -5.75087369849484 | -5.75087369849489 | -5.75087369849486 | -5.75087369849488 | -5.75087369849490 | -5.75087369849490 | -5.75087369849490 | -5.75087369849491 | -5.75087369849491 | -5.75087369849491 | -5.75087369849491 | -5.75087369849492 | -5.75087369849482 | -5.75087369849490 | -5.75087369849490 | -5.75087369849489 | -5.75087369849489 | -5.75087369849487 | DFTB/regtest-scc/ch2o-4.inp | |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | 1.6e-14 | 3.8e+00 | -5.75463063389089 | -5.7546306338909501 | 0 | -5.75463063389091 | -5.75463063389103 | -5.75463063389103 | -5.75463063389095 | -5.75463063389094 | -5.75463063389099 | -5.75463063389097 | -5.75463063389094 | -5.75463063389098 | -5.75463063389095 | -5.75463063389091 | -5.75463063389095 | -5.75463063389104 | -5.75463063389104 | -5.75463063389095 | -5.75463063389097 | -5.75463063389097 | -5.75463063389096 | -5.75463063389092 | -5.75463063389094 | DFTB/regtest-scc/ch2o-5.inp | |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | 5.2e-15 | 2.0e+00 | -5.7581776065727297 | -5.7581776065727199 | 0 | -5.75817760657273 | -5.75817760657272 | -5.75817760657273 | -5.75817760657274 | -5.75817760657269 | -5.75817760657270 | -5.75817760657270 | -5.75817760657269 | -5.75817760657272 | -5.75817760657274 | -5.75817760657274 | -5.75817760657274 | -5.75817760657274 | -5.75817760657274 | -5.75817760657272 | -5.75817760657270 | -5.75817760657270 | -5.75817760657269 | -5.75817760657272 | -5.75817760657272 | DFTB/regtest-scc/ch2o-ot1.inp | |
| DFTB/regtest-scc/ch2o-ot2.inp | 1 | 1.0e-14 | 3.5e-15 | 1.0e+00 | -5.60300975790435 | -5.6030097579043598 | 0 | -5.60300975790436 | -5.60300975790436 | -5.60300975790437 | -5.60300975790436 | -5.60300975790436 | -5.60300975790436 | -5.60300975790437 | -5.60300975790434 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790435 | -5.60300975790434 | -5.60300975790436 | -5.60300975790437 | -5.60300975790437 | -5.60300975790435 | -5.60300975790436 | -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 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882779 | -5.74238713882780 | -5.74238713882780 | -5.74238713882779 | -5.74238713882779 | -5.74238713882778 | 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 | -5.71482283252282 | -5.71482283252280 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | -5.71482283252281 | DFTB/regtest-scc/ch2o-ot4.inp | |
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.72519022607777 | -5.7251902260777801 | 0 | -5.72519022607777 | -5.72519022607779 | -5.72519022607777 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607777 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | -5.72519022607778 | 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 | -5.75087391754636 | -5.75087391754636 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754637 | -5.75087391754636 | -5.75087391754637 | -5.75087391754636 | -5.75087391754636 | -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 | 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 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751536 | -5.75087391751536 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | -5.75087391751537 | 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 | -5.04980895105759 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -5.04980895105760 | -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 | 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 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188988 | -5.75463073188987 | -5.75463073188988 | -5.75463073188988 | DFTB/regtest-scc/fa_atprop.inp | |
| DFTB/regtest-scc/h2o-1.inp | 1 | 1.0e-09 | 3.0e-15 | 1.0e+05 | -130.55701170331295 | -130.55701160134799 | 0 | -130.55701160134805 | -130.55701160134805 | -130.55701160134808 | -130.55701160134802 | -130.55701160134805 | -130.55701160134808 | -130.55701160134808 | -130.55701160134765 | -130.55701160134768 | -130.55701160134771 | -130.55701160134765 | -130.55701160134765 | -130.55701160134777 | -130.55701160134765 | -130.55701160134808 | -130.55701160134808 | -130.55701160134808 | -130.55701160134768 | -130.55701160134799 | -130.55701160134760 | DFTB/regtest-scc/h2o-1.inp | |
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | 1.1e-15 | 3.0e+05 | -130.54671457542995 | -130.54671457543 | 0 | -130.54671457543000 | -130.54671457543000 | -130.54671457543000 | -130.54671457543003 | -130.54671457543000 | -130.54671457543006 | -130.54671457543003 | -130.54671457542992 | -130.54671457542995 | -130.54671457542986 | -130.54671457542986 | -130.54671457542989 | -130.54671457542989 | -130.54671457542989 | -130.54671457543000 | -130.54671457543003 | -130.54671457543003 | -130.54671457542997 | -130.54671457543003 | -130.54671457542997 | DFTB/regtest-scc/h2o-2.inp | |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | 8.7e-16 | 1.0e+06 | -130.53135429262704 | -130.53135445145836 | 0 | -130.53135445145824 | -130.53135445145833 | -130.53135445145833 | -130.53135445145824 | -130.53135445145841 | -130.53135445145836 | -130.53135445145833 | -130.53135445145824 | -130.53135445145836 | -130.53135445145836 | -130.53135445145838 | -130.53135445145838 | -130.53135445145841 | -130.53135445145841 | -130.53135445145836 | -130.53135445145833 | -130.53135445145833 | -130.53135445145830 | -130.53135445145833 | -130.53135445145836 | DFTB/regtest-scc/h2o-3.inp | |
| DFTB/regtest-scc/h2o-4.inp | 1 | 1.0e-09 | 1.5e-15 | 1.0e+05 | -130.55701202522684 | -130.55701202522692 | 0 | -130.55701202522692 | -130.55701202522695 | -130.55701202522692 | -130.55701202522701 | -130.55701202522698 | -130.55701202522698 | -130.55701202522698 | -130.55701202522681 | -130.55701202522678 | -130.55701202522673 | -130.55701202522678 | -130.55701202522681 | -130.55701202522681 | -130.55701202522678 | -130.55701202522698 | -130.55701202522698 | -130.55701202522698 | -130.55701202522681 | -130.55701202522701 | -130.55701202522687 | DFTB/regtest-scc/h2o-4.inp | |
| DFTB/regtest-scc/h2o-5.inp | 1 | 1.0e-09 | 3.0e-15 | 1.0e+05 | -130.55701170331295 | -130.55701160134799 | 0 | -130.55701160134805 | -130.55701160134805 | -130.55701160134808 | -130.55701160134808 | -130.55701160134805 | -130.55701160134808 | -130.55701160134808 | -130.55701160134765 | -130.55701160134768 | -130.55701160134771 | -130.55701160134765 | -130.55701160134765 | -130.55701160134777 | -130.55701160134765 | -130.55701160134799 | -130.55701160134808 | -130.55701160134808 | -130.55701160134768 | -130.55701160134799 | -130.55701160134760 | DFTB/regtest-scc/h2o-5.inp | |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | 2.4e-15 | 4.0e+05 | -131.25337238175840 | -131.25337252595796 | 0 | -131.25337252595801 | -131.25337252595818 | -131.25337252595790 | -131.25337252595801 | -131.25337252595807 | -131.25337252595827 | -131.25337252595796 | -131.25337252595773 | -131.25337252595787 | -131.25337252595796 | -131.25337252595793 | -131.25337252595773 | -131.25337252595827 | -131.25337252595827 | -131.25337252595790 | -131.25337252595796 | -131.25337252595796 | -131.25337252595779 | -131.25337252595810 | -131.25337252595804 | DFTB/regtest-scc/h2o-6.inp | |
| DFTB/regtest-scc/h2o-7.inp | 1 | 1.0e-08 | 8.7e-16 | 1.0e+06 | -131.26536755467674 | -131.26536755467669 | 0 | -131.26536755467671 | -131.26536755467666 | -131.26536755467671 | -131.26536755467669 | -131.26536755467671 | -131.26536755467680 | -131.26536755467671 | -131.26536755467663 | -131.26536755467669 | -131.26536755467669 | -131.26536755467671 | -131.26536755467669 | -131.26536755467666 | -131.26536755467666 | -131.26536755467669 | -131.26536755467671 | -131.26536755467671 | -131.26536755467666 | -131.26536755467669 | -131.26536755467671 | DFTB/regtest-scc/h2o-7.inp | |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | 1.1e-15 | 4.0e+05 | -130.77763673429416 | -130.77763634728416 | 0 | -130.77763634728421 | -130.77763634728419 | -130.77763634728427 | -130.77763634728427 | -130.77763634728427 | -130.77763634728416 | -130.77763634728424 | -130.77763634728407 | -130.77763634728410 | -130.77763634728407 | -130.77763634728402 | -130.77763634728410 | -130.77763634728402 | -130.77763634728404 | -130.77763634728424 | -130.77763634728424 | -130.77763634728424 | -130.77763634728407 | -130.77763634728424 | -130.77763634728410 | DFTB/regtest-scc/h2o-atprop1.inp | |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 8.0e-09 | 6.5e-16 | 8.0e+05 | -131.68099550861825 | -131.68099550861825 | 0 | -131.68099550861831 | -131.68099550861831 | -131.68099550861825 | -131.68099550861822 | -131.68099550861831 | -131.68099550861834 | -131.68099550861831 | -131.68099550861825 | -131.68099550861820 | -131.68099550861820 | -131.68099550861820 | -131.68099550861822 | -131.68099550861820 | -131.68099550861831 | -131.68099550861834 | -131.68099550861831 | -131.68099550861831 | -131.68099550861828 | -131.68099550861825 | -131.68099550861825 | DFTB/regtest-scc/h2o-atprop2.inp | |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 8.0e-09 | 1.1e-15 | 8.0e+05 | -131.33465894123017 | -131.3346589412302 | 0 | -131.33465894123029 | -131.33465894123029 | -131.33465894123017 | -131.33465894123023 | -131.33465894123023 | -131.33465894123026 | -131.33465894123020 | -131.33465894123017 | -131.33465894123012 | -131.33465894123020 | -131.33465894123017 | -131.33465894123012 | -131.33465894123015 | -131.33465894123006 | -131.33465894123020 | -131.33465894123020 | -131.33465894123020 | -131.33465894123015 | -131.33465894123026 | -131.33465894123017 | DFTB/regtest-scc/h2o-atprop3.inp | |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | 1.7e-15 | 4.0e+05 | -130.41378146312945 | -130.41378131485655 | 0 | -130.41378131485655 | -130.41378131485649 | -130.41378131485655 | -130.41378131485652 | -130.41378131485655 | -130.41378131485655 | -130.41378131485649 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485675 | -130.41378131485652 | -130.41378131485649 | -130.41378131485649 | -130.41378131485675 | -130.41378131485655 | -130.41378131485675 | DFTB/regtest-scc/h2o.inp | |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 3.0e-09 | 2.0e-15 | 3.0e+05 | -130.55609410509899 | -130.55609411129305 | 0 | -130.55609411129302 | -130.55609411129305 | -130.55609411129302 | -130.55609411129305 | -130.55609411129302 | -130.55609411129308 | -130.55609411129299 | -130.55609411129331 | -130.55609411129313 | -130.55609411129305 | -130.55609411129313 | -130.55609411129308 | -130.55609411129313 | -130.55609411129305 | -130.55609411129302 | -130.55609411129299 | -130.55609411129299 | -130.55609411129311 | -130.55609411129302 | -130.55609411129311 | DFTB/regtest-scc/h2o_atprop.inp | |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | 1.7e-15 | 4.0e+05 | -130.41378146312945 | -130.41378131485655 | 0 | -130.41378131485655 | -130.41378131485649 | -130.41378131485655 | -130.41378131485652 | -130.41378131485655 | -130.41378131485655 | -130.41378131485649 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485678 | -130.41378131485675 | -130.41378131485675 | -130.41378131485675 | -130.41378131485646 | -130.41378131485649 | -130.41378131485649 | -130.41378131485675 | -130.41378131485655 | -130.41378131485675 | DFTB/regtest-scc/h2o_disp1.inp | |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | 1.7e-15 | 4.0e+05 | -130.75835628011220 | -130.75835613183929 | 0 | -130.75835613183929 | -130.75835613183921 | -130.75835613183929 | -130.75835613183926 | -130.75835613183929 | -130.75835613183929 | -130.75835613183924 | -130.75835613183952 | -130.75835613183949 | -130.75835613183949 | -130.75835613183952 | -130.75835613183949 | -130.75835613183949 | -130.75835613183949 | -130.75835613183924 | -130.75835613183924 | -130.75835613183924 | -130.75835613183949 | -130.75835613183929 | -130.75835613183949 | DFTB/regtest-scc/h2o_disp2.inp | |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | 4.3e-16 | 3.0e+05 | -130.76542980403056 | -130.76542984866683 | 0 | -130.76542984866683 | -130.76542984866680 | -130.76542984866683 | -130.76542984866683 | -130.76542984866683 | -130.76542984866680 | -130.76542984866686 | -130.76542984866680 | -130.76542984866683 | -130.76542984866683 | -130.76542984866688 | -130.76542984866683 | -130.76542984866686 | -130.76542984866680 | -130.76542984866688 | -130.76542984866686 | -130.76542984866686 | -130.76542984866683 | -130.76542984866683 | -130.76542984866680 | DFTB/regtest-scc/h2o_disp3.inp | |
| DFTB/regtest-scc/h2o_emd.inp | 1 | 1.0e-14 | 2.6e-15 | 1.0e+00 | -4.06522754234820 | -4.0652275423482003 | 0 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234819 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | -4.06522754234820 | 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 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999130 | 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 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999129 | -12.22019537999129 | -12.22019537999130 | -12.22019537999130 | -12.22019537999130 | 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 | -12.22963138587384 | -12.22963138587383 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587383 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587384 | -12.22963138587383 | -12.22963138587383 | -12.22963138587384 | -12.22963138587384 | -12.22963138587385 | DFTB/regtest-scc/h2o_hb_corr_2.inp | |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | 1.3e-15 | 5.0e+05 | -130.43511524831297 | -130.43511524968494 | 0 | -130.43511524968503 | -130.43511524968494 | -130.43511524968508 | -130.43511524968503 | -130.43511524968500 | -130.43511524968508 | -130.43511524968500 | -130.43511524968486 | -130.43511524968488 | -130.43511524968491 | -130.43511524968486 | -130.43511524968486 | -130.43511524968483 | -130.43511524968491 | -130.43511524968503 | -130.43511524968500 | -130.43511524968500 | -130.43511524968477 | -130.43511524968505 | -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 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730938 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730937 | -4.06552855730936 | -4.06552855730937 | -4.06552855730937 | DFTB/regtest-scc/h2o_rtp.inp | |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | 1.4e-14 | 2.9e+00 | -5.75878702495205 | -5.7587870249520998 | 0 | -5.75878702495206 | -5.75878702495211 | -5.75878702495204 | -5.75878702495210 | -5.75878702495209 | -5.75878702495209 | -5.75878702495210 | -5.75878702495212 | -5.75878702495212 | -5.75878702495212 | -5.75878702495212 | -5.75878702495212 | -5.75878702495211 | -5.75878702495212 | -5.75878702495202 | -5.75878702495210 | -5.75878702495210 | -5.75878702495211 | -5.75878702495211 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.400621469682E+03 | 0.400621469680E+03 | 0.400621469679E+03 | 0.400621469679E+03 | 0.400621469680E+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 | 0.400621469679E+03 | 0.400621469682E+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 | 5.1e-12 | 5.9e+00 | 0.393987889378E+03 | 393.98788937799998 | 0 | 0.393987889378E+03 | 0.393987889380E+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 | 0.393987889378E+03 | 0.393987889380E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-1-2/deca_ala_reftraj3.inp | |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.0030019318123999999 | 0.0030019318123999999 | 0 | 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 | 0.300193181240E-02 | 0.300193181240E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.757996144598E-04 | 0.757996144596E-04 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144597E-04 | 0.757996144598E-04 | 0.757996144596E-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 | 0.757996144598E-04 | 0.757996144599E-04 | 0.757996144598E-04 | 0.757996144598E-04 | Fist/regtest-1-2/water_hbonds_dist.inp | |
| Fist/regtest-1-2/water_intern.inp | 2 | 1.0e-14 | 0.0e+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -1.244734653855519 | -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 | -1.244734653855519 | -1.244734653855536 | -1.244734653855519 | -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 | 3.5e-14 | 5.8e+00 | -1.2459294877174329 | -1.2459294877174469 | 0 | -1.245929487717433 | -1.245929487717461 | -1.245929487717433 | -1.245929487717476 | -1.245929487717476 | -1.245929487717433 | -1.245929487717490 | -1.245929487717433 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717447 | -1.245929487717490 | -1.245929487717490 | -1.245929487717490 | -1.245929487717433 | -1.245929487717433 | -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 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400947 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400946 | -0.425959838400947 | -0.425959838400947 | -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 | 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 | -1.023163702783028 | -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 | -1.023163702783028 | -1.023163702783034 | -1.023163702783028 | -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 | 2.6e-13 | 7.6e+00 | -1.084720514104845 | -1.0847205141050149 | 0 | -1.084720514104731 | -1.084720514105015 | -1.084720514104731 | -1.084720514105015 | -1.084720514105015 | -1.084720514104731 | -1.084720514104959 | -1.084720514104788 | -1.084720514105072 | -1.084720514105072 | -1.084720514105129 | -1.084720514105129 | -1.084720514105300 | -1.084720514105243 | -1.084720514104959 | -1.084720514104959 | -1.084720514104959 | -1.084720514104788 | -1.084720514104731 | -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 | 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 | -0.445548301020569 | -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 | -0.445548301020569 | -0.445548301020534 | -0.445548301020569 | -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 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307338 | -0.448621623307337 | -0.448621623307337 | -0.448621623307337 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | 5.8e-16 | 1.0e+00 | -15.287642442896628 | -15.287642442896628 | 0 | -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 | -15.287642442896628 | -15.287642442896619 | -15.287642442896628 | -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 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793627 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793626 | 6.596674009793627 | Fist/regtest-1-3/multipole_charge2.inp | |
| Fist/regtest-1-3/multipole_charge3.inp | 11 | 1.0e-14 | 6.5e-16 | 1.0e+00 | 2.733060249900690 | 2.73306024990069 | 0 | 2.733060249900690 | 2.733060249900688 | 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 | -15.287641646632428 | 0 | -15.287641646632418 | -15.287641646632428 | -15.287641646632421 | -15.287641646632419 | -15.287641646632421 | -15.287641646632403 | -15.287641646632418 | -15.287641646632435 | -15.287641646632453 | -15.287641646632471 | -15.287641646632455 | -15.287641646632460 | -15.287641646632466 | -15.287641646632446 | -15.287641646632421 | -15.287641646632421 | -15.287641646632425 | -15.287641646632435 | -15.287641646632403 | -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 | 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 | 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 | 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 | 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 | 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 | 0.113890035603410 | 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 | 0.113890035603410 | 0.113890035603409 | 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 | 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 | 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 | Fist/regtest-1-4/deca_ala_noavg.inp | |
| Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | 42 | 1.0e-02 | 2.9e-04 | 3.5e+01 | 0.0000000140 | 1.3961e-08 | 0 | 0.000000013963 | 0.000000013961 | 0.000000013963 | 0.000000013965 | 0.000000013965 | 0.000000013963 | 0.000000013963 | 0.000000013961 | 0.000000013959 | 0.000000013959 | 0.000000013961 | 0.000000013961 | 0.000000013957 | 0.000000013957 | 0.000000013963 | 0.000000013963 | 0.000000013963 | 0.000000013961 | 0.000000013963 | 0.000000013961 | 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 | 2.2e-04 | 2.7e+01 | 3.6300000000000001e-08 | 3.6255999999999997e-08 | 0 | 0.000000036253 | 0.000000036264 | 0.000000036253 | 0.000000036257 | 0.000000036257 | 0.000000036253 | 0.000000036256 | 0.000000036251 | 0.000000036256 | 0.000000036256 | 0.000000036256 | 0.000000036256 | 0.000000036252 | 0.000000036252 | 0.000000036256 | 0.000000036256 | 0.000000036256 | 0.000000036251 | 0.000000036253 | 0.000000036256 | 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 | 1.9e-04 | 2.1e+01 | 5.1399999999999997e-08 | 5.1375000000000002e-08 | 0 | 0.000000051385 | 0.000000051385 | 0.000000051385 | 0.000000051375 | 0.000000051375 | 0.000000051385 | 0.000000051375 | 0.000000051383 | 0.000000051375 | 0.000000051375 | 0.000000051375 | 0.000000051375 | 0.000000051381 | 0.000000051381 | 0.000000051375 | 0.000000051375 | 0.000000051375 | 0.000000051383 | 0.000000051385 | 0.000000051375 | Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp | |
| Fist/regtest-1-4/multipole_charge.dbg_st.inp | 42 | 1.0e-03 | 5.8e-04 | 1.7e+00 | 0.000000001737 | 1.738e-09 | 0 | 0.000000001737 | 0.000000001738 | 0.000000001737 | 0.000000001738 | 0.000000001738 | 0.000000001737 | 0.000000001738 | 0.000000001737 | 0.000000001738 | 0.000000001738 | 0.000000001738 | 0.000000001738 | 0.000000001739 | 0.000000001739 | 0.000000001738 | 0.000000001738 | 0.000000001738 | 0.000000001737 | 0.000000001737 | 0.000000001738 | 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 | 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 | 2.2e-14 | 4.1e+00 | 0.045112873818485999 | 0.045112873818485999 | 0 | 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 | 0.045112873818487 | 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 | 8.3e-14 | 4.8e+00 | -2.0682219291060728 | -2.068221929106187 | 0 | -2.068221929106016 | -2.068221929106073 | -2.068221929106016 | -2.068221929106187 | -2.068221929106187 | -2.068221929106016 | -2.068221929106187 | -2.068221929106016 | -2.068221929106130 | -2.068221929106130 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106187 | -2.068221929106016 | -2.068221929106016 | -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 | 4.0e-04 | 1.5e+01 | 0.0000000326 | 3.2578999999999997e-08 | 0 | 0.000000032576 | 0.000000032592 | 0.000000032576 | 0.000000032581 | 0.000000032581 | 0.000000032576 | 0.000000032581 | 0.000000032574 | 0.000000032580 | 0.000000032580 | 0.000000032579 | 0.000000032579 | 0.000000032579 | 0.000000032579 | 0.000000032581 | 0.000000032581 | 0.000000032581 | 0.000000032574 | 0.000000032576 | 0.000000032579 | 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 | -0.386352316921445 | -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 | Fist/regtest-1-4/multipole_dipole.dbg_f.inp | |
| Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | 11 | 1.0e-14 | 2.6e-15 | 1.0e+00 | -0.386351982869722 | -0.386351982869722 | 0 | -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 | -0.386351982869722 | -0.386351982869721 | -0.386351982869722 | -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 | 7.2e-14 | 8.3e+00 | -0.38754686934573401 | -0.387546869345748 | 0 | -0.387546869345726 | -0.387546869345741 | -0.387546869345726 | -0.387546869345762 | -0.387546869345762 | -0.387546869345726 | -0.387546869345776 | -0.387546869345734 | -0.387546869345762 | -0.387546869345762 | -0.387546869345748 | -0.387546869345748 | -0.387546869345748 | -0.387546869345769 | -0.387546869345776 | -0.387546869345776 | -0.387546869345776 | -0.387546869345734 | -0.387546869345726 | -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 | 1.9e-04 | 5.3e+03 | 0.0000000107 | 1.0656e-08 | 0 | 0.000000010655 | 0.000000010654 | 0.000000010655 | 0.000000010656 | 0.000000010656 | 0.000000010655 | 0.000000010656 | 0.000000010655 | 0.000000010657 | 0.000000010657 | 0.000000010658 | 0.000000010658 | 0.000000010655 | 0.000000010655 | 0.000000010656 | 0.000000010656 | 0.000000010656 | 0.000000010655 | 0.000000010655 | 0.000000010658 | 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 | Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+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 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp | 11 | 1.0e-12 | 1.7e-13 | 6.0e+00 | -1.0264752856214729 | -1.026475285621586 | 0 | -1.026475285621473 | -1.026475285621586 | -1.026475285621473 | -1.026475285621586 | -1.026475285621586 | -1.026475285621473 | -1.026475285621643 | -1.026475285621473 | -1.026475285621643 | -1.026475285621643 | -1.026475285621586 | -1.026475285621643 | -1.026475285621700 | -1.026475285621757 | -1.026475285621643 | -1.026475285621643 | -1.026475285621643 | -1.026475285621473 | -1.026475285621473 | -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 | 6.9e-05 | 1.0e+02 | 5.7900000000000002e-08 | 5.7907999999999998e-08 | 0 | 0.000000057912 | 0.000000057912 | 0.000000057912 | 0.000000057907 | 0.000000057907 | 0.000000057912 | 0.000000057907 | 0.000000057912 | 0.000000057908 | 0.000000057908 | 0.000000057907 | 0.000000057907 | 0.000000057911 | 0.000000057911 | 0.000000057907 | 0.000000057907 | 0.000000057907 | 0.000000057912 | 0.000000057912 | 0.000000057907 | 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 | 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 | 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 | 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 | 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 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-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 | -0.396436685101E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | -0.396436685102E-03 | 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 | 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 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432806E-03 | -0.396497432807E-03 | -0.396497432807E-03 | -0.396497432807E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-10/nh3-meta-1.inp | |
| Fist/regtest-10/nh3-meta-2.inp | 2 | 2.0e-10 | 2.3e-11 | 8.6e+00 | 0.0064611945330999999 | 0.0064611945329500001 | 0 | 0.646119453310E-02 | 0.646119453295E-02 | 0.646119453310E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453310E-02 | 0.646119453297E-02 | 0.646119453298E-02 | 0.646119453293E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453294E-02 | 0.646119453297E-02 | 0.646119453297E-02 | 0.646119453300E-02 | 0.646119453310E-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 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807804E-02 | 0.256487807804E-02 | 0.256487807803E-02 | 0.256487807803E-02 | 0.256487807803E-02 | Fist/regtest-10/nh3-meta-3.inp | |
| Fist/regtest-10/nh3-meta-4.inp | 2 | 1.0e-11 | 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 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525814E-01 | 0.152944525815E-01 | 0.152944525815E-01 | 0.152944525814E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233164E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233163E-04 | -0.215250233164E-04 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/Si_tersoff.inp | |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | 2.7e-07 | 7.3e+02 | -0.1961397953 | -0.1961397913 | 0 | -0.1961397925 | -0.1961397757 | -0.1961397913 | -0.1961397810 | -0.1961397834 | -0.1961398027 | -0.1961397721 | -0.1961397779 | -0.1961397930 | -0.1961398028 | -0.1961398357 | -0.1961398281 | -0.1961398450 | -0.1961398147 | -0.1961397873 | -0.1961397764 | -0.1961397811 | -0.1961397852 | -0.1961397942 | -0.1961397706 | Fist/regtest-12/argon_opt_cell.inp | |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | 1.6e-05 | 4.9e+00 | -0.19517552769999999 | -0.19517555549999999 | 0 | -0.1951723735 | -0.1951755643 | -0.1951755527 | -0.1951755555 | -0.1951755535 | -0.1951724746 | -0.1951755654 | -0.1951755577 | -0.1951755608 | -0.1951755617 | -0.1951729785 | -0.1951728503 | -0.1951755514 | -0.1951728451 | -0.1951755576 | -0.1951755602 | -0.1951755627 | -0.1951755514 | -0.1951755507 | -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 | 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 | 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 | 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 | 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 | Fist/regtest-12/ch4legendre.inp | |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0044422066059699996 | 0.0044422066059699996 | 0 | 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 | 0.444220660597E-02 | 0.444220660597E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-12/nh3_r4x6_ext.inp | |
| Fist/regtest-12/nptf_ortho.inp | 2 | 4.0e-09 | 4.0e-09 | 1.0e+00 | -1.68009364663 | -1.6800936466 | 1 | -0.168009364820E+01 | -0.168009365334E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364660E+01 | -0.168009364820E+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 | -0.168009364660E+01 | -0.168009364820E+01 | -0.168009364820E+01 | -0.168009364660E+01 | Fist/regtest-12/nptf_ortho.inp | |
| Fist/regtest-12/nptf_ortho_screen.inp | 2 | 8.0e-09 | 4.4e-09 | 1.8e+00 | -1.68087079556 | -1.6808707952299999 | 0 | -0.168087079778E+01 | -0.168087080261E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079523E+01 | -0.168087079778E+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 | -0.168087079523E+01 | -0.168087079778E+01 | -0.168087079778E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.705966204145E-03 | 0.705966204145E-03 | 0.705966204146E-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 | 0.705966204145E-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 | 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 | Fist/regtest-12/water_3_dist_inter.inp | |
| Fist/regtest-12/water_3_dist_inter2.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.00015041643107799999 | -0.00015041643107799999 | 0 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | -0.150416431078E-03 | Fist/regtest-12/water_3_dist_inter2.inp | |
| Fist/regtest-12/water_3_dist_mix.inp | 2 | 1.0e-14 | 0.0e+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 | 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 | -0.00014518997390299999 | 0 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973903E-03 | -0.145189973903E-03 | -0.145189973904E-03 | -0.145189973904E-03 | -0.145189973903E-03 | 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 | 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 | 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 | Fist/regtest-12/water_3_rg3x3_ext.inp | |
| Fist/regtest-12/water_massive.inp | 2 | 2.0e-09 | 1.1e-09 | 1.8e+00 | -6.4367113013499999 | -6.43671130284 | 0 | -0.643671130135E+01 | -0.643671130988E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130284E+01 | -0.643671130135E+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 | -0.643671130284E+01 | -0.643671130135E+01 | -0.643671130135E+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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-13/check_ex_14.inp | |
| Fist/regtest-13/pc-222.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.176219641248E+02 | -17.621964124800002 | 0 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+02 | -0.176219641248E+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 | 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 | 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 | 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 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 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 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771051 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771052 | 1.313453412771051 | 1.313453412771051 | 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 | 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 | 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 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 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 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929873 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929874 | 1.750198649929873 | 1.750198649929873 | 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 | 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 | 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 | 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 | Fist/regtest-14/argon-gle.inp | |
| Fist/regtest-14/argon-gle_r.inp | 2 | 2.0e-11 | 1.2e-11 | 1.7e+00 | -0.170320310331E+00 | -0.17032031033299999 | 0 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310331E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+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 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310333E+00 | -0.170320310332E+00 | -0.170320310331E+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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-14/imp_test_22.inp | |
| Fist/regtest-14/lamol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.808816509404E+00 | 0.80881650940399996 | 0 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+00 | 0.808816509404E+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 | 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 | 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 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623525 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623511 | 17.200199874623529 | 17.200199874623529 | 17.200199874623529 | 17.200199874623511 | 17.200199874623529 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-15/metadyn5.inp | |
| Fist/regtest-15/metadyn6.inp | 2 | 1.0e-11 | 5.2e-12 | 1.9e+00 | -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 | -0.190599068491E-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 | 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 | Fist/regtest-15/metadyn8.inp | |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | 7.0e-11 | 2.8e+00 | -0.0075284445289499997 | -0.0075284445288999998 | 0 | -0.752844452909E-02 | -0.752844452837E-02 | -0.752844452919E-02 | -0.752844452858E-02 | -0.752844452885E-02 | -0.752844452884E-02 | -0.752844452890E-02 | -0.752844452860E-02 | -0.752844452890E-02 | -0.752844452875E-02 | -0.752844452909E-02 | -0.752844452890E-02 | -0.752844452888E-02 | -0.752844452900E-02 | -0.752844452910E-02 | -0.752844452926E-02 | -0.752844452925E-02 | -0.752844452933E-02 | -0.752844452883E-02 | -0.752844452871E-02 | Fist/regtest-15/mtd_test0.inp | |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | 3.4e-10 | 2.3e+00 | -0.0087614863493099999 | -0.0087614863496899998 | 0 | -0.876148634969E-02 | -0.876148635271E-02 | -0.876148634748E-02 | -0.876148635105E-02 | -0.876148635022E-02 | -0.876148634947E-02 | -0.876148635007E-02 | -0.876148634803E-02 | -0.876148635091E-02 | -0.876148635163E-02 | -0.876148634832E-02 | -0.876148634814E-02 | -0.876148634945E-02 | -0.876148634886E-02 | -0.876148634951E-02 | -0.876148635020E-02 | -0.876148635098E-02 | -0.876148634759E-02 | -0.876148634830E-02 | -0.876148634999E-02 | Fist/regtest-15/mtd_test0_cuthill.inp | |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | 3.1e-12 | 3.3e+00 | -0.0098079474489199993 | -0.0098079474489199993 | 0 | -0.980794744893E-02 | -0.980794744890E-02 | -0.980794744895E-02 | -0.980794744889E-02 | -0.980794744893E-02 | -0.980794744892E-02 | -0.980794744891E-02 | -0.980794744893E-02 | -0.980794744894E-02 | -0.980794744892E-02 | -0.980794744892E-02 | -0.980794744891E-02 | -0.980794744891E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744894E-02 | -0.980794744892E-02 | -0.980794744894E-02 | -0.980794744895E-02 | -0.980794744890E-02 | Fist/regtest-15/mtd_test0_cuthillslow.inp | |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | 2.4e-12 | 4.1e+00 | -0.827793953456E-02 | -0.0082779395345600002 | 0 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953454E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953458E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953456E-02 | -0.827793953457E-02 | -0.827793953455E-02 | -0.827793953456E-02 | -0.827793953456E-02 | -0.827793953455E-02 | -0.827793953455E-02 | -0.827793953457E-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 | -0.975271933343E-02 | -0.975271933344E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933340E-02 | -0.975271933338E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933343E-02 | -0.975271933340E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933342E-02 | -0.975271933340E-02 | -0.975271933342E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744327E-04 | -0.802202744327E-04 | -0.802202744326E-04 | -0.802202744326E-04 | -0.802202744326E-04 | 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 | 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 | 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 | 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 | -0.589934803323E+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 | -0.589934803323E+00 | -0.589934803324E+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 | 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 | 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 | Fist/regtest-2/H2O-32_ewald.inp | |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 2.6e-03 | 1.5e+00 | 1.9802000000000001e-06 | 1.9781959999999999e-06 | 0 | 0.000001978361 | 0.000001978113 | 0.000001978030 | 0.000001978030 | 0.000001978030 | 0.000001978113 | 0.000001978196 | 0.000001981839 | 0.000001983080 | 0.000001982170 | 0.000001983080 | 0.000001983329 | 0.000001982832 | 0.000001983411 | 0.000001978030 | 0.000001978196 | 0.000001977947 | 0.000001981839 | 0.000001978113 | 0.000001982418 | 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 | Fist/regtest-2/H2O_cs_intra_debug.inp | |
| Fist/regtest-2/H2O_cs_intra_geo_opt.inp | 11 | 1.0e-14 | 1.1e-15 | 1.0e+00 | -0.917699614533378 | -0.91769961453337801 | 0 | -0.917699614533378 | -0.917699614533377 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | -0.917699614533378 | 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 | 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 | 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 | Fist/regtest-2/sod2.inp | |
| Fist/regtest-2/water_IPBV.inp | 2 | 1.0e-09 | 9.3e-10 | 1.1e+00 | -7.7442661855899999 | -7.74426618721 | 0 | -0.774426618559E+01 | -0.774426618003E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618721E+01 | -0.774426618559E+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 | -0.774426618721E+01 | -0.774426618559E+01 | -0.774426618559E+01 | -0.774426618721E+01 | Fist/regtest-2/water_IPBV.inp | |
| Fist/regtest-2/water_IPBV_flex.inp | 2 | 9.0e-10 | 3.6e-10 | 2.5e+00 | -6.42809999235 | -6.4280999946400001 | 0 | -0.642809999235E+01 | -0.642809999475E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999464E+01 | -0.642809999235E+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 | -0.642809999464E+01 | -0.642809999235E+01 | -0.642809999235E+01 | -0.642809999464E+01 | Fist/regtest-2/water_IPBV_flex.inp | |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | 4.9e-06 | 1.0e+03 | -0.3582893449 | -0.3565450054 | 0 | -0.3565466437 | -0.3565467611 | -0.3565466437 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565450054 | -0.3565466437 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565466437 | -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 | 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 | 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 | 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 | -0.1090707150 | -0.109070715 | 0 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | -0.1090707150 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.612567549413E+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 | -0.612567549413E+00 | -0.612567549412E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-4/H2O-32_SPME_fp.inp | |
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.0e-02 | 1.2e-02 | 2.5e+00 | 0.00104137484729 | 0.0010311781176199999 | 0 | 0.104312613924E-02 | 0.104263045988E-02 | 0.104312613924E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.104312613924E-02 | 0.103117811762E-02 | 0.104312613924E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.103117811762E-02 | 0.104348759338E-02 | 0.104312613924E-02 | 0.103330417345E-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 | 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 | 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 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-03 | 0.232271778519E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778520E-03 | 0.232271778519E-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 | 0.769155421056E-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 | 0.769155421055E-03 | 0.769155421056E-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 | 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 | 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 | 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 | Fist/regtest-4/cyhex.inp | |
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 4.0e-12 | 0.0e+00 | 4.0e+02 | 0.00080042617086399995 | 0.00080042617086399995 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | Fist/regtest-4/ethene-ck-restraint.inp | |
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 4.0e-12 | 0.0e+00 | 4.0e+02 | 0.00080042617086399995 | 0.00080042617086399995 | 0 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | 0.800426170864E-03 | Fist/regtest-4/ethene-no-restraint.inp | |
| Fist/regtest-4/ethene-restraint.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.00081393113312400005 | 0.00081393113312400005 | 0 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | 0.813931133124E-03 | Fist/regtest-4/ethene-restraint.inp | |
| Fist/regtest-4/ethene-restraint2.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.813931133125E-03 | 0.00081393113312500001 | 0 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | 0.813931133125E-03 | Fist/regtest-4/ethene-restraint2.inp | |
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0064638931085700003 | 0.0064638931085700003 | 0 | 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 | 0.646389310857E-02 | 0.646389310857E-02 | Fist/regtest-4/ethene_colv0.inp | |
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0064656266809200004 | 0.0064656266809200004 | 0 | 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 | 0.646562668092E-02 | 0.646562668092E-02 | Fist/regtest-4/ethene_colv1.inp | |
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 0.0e+00 | 7.0e+04 | 0.0124972876295 | 0.0124972876295 | 0 | 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 | 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 | 0.0e+00 | 8.0e+04 | 0.0087716206527799993 | 0.0087716206527799993 | 0 | 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 | 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 | 0.0e+00 | 4.0e+05 | 0.00171895688846 | 0.00171895688846 | 0 | 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 | 0.171895688846E-02 | 0.171895688846E-02 | Fist/regtest-4/ethene_colv1_npt.inp | |
| Fist/regtest-4/ethene_colv2.inp | 2 | 3.0e-10 | 0.0e+00 | 3.0e+04 | 0.017674386846599999 | 0.017674386847000002 | 0 | 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 | 0.176743868470E-01 | 0.176743868470E-01 | Fist/regtest-4/ethene_colv2.inp | |
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 0.0039278397253399997 | 0.0039278397253399997 | 0 | 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 | 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 | 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 | 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 | -25.423499443424980 | -25.423499443424966 | -25.423499443424973 | -25.423499443424980 | -25.423499443424976 | -25.423499443424980 | -25.423499443424980 | -25.423499443424976 | -25.423499443424969 | -25.423499443424980 | -25.423499443424976 | -25.423499443424980 | -25.423499443424976 | -25.423499443424983 | -25.423499443424973 | -25.423499443424966 | -25.423499443424969 | -25.423499443424976 | -25.423499443424980 | -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 | 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 | 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 | 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 | 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 | 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 | 0.955868401522E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401521E-02 | 0.955868401522E-02 | 0.955868401521E-02 | 0.955868401521E-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 | Fist/regtest-4/nh3-meta-walks_2.inp | |
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 1.7e-10 | 4.1e+00 | 0.014663352649999999 | 0.014663352649999999 | 0 | 0.146633526500E-01 | 0.146633526475E-01 | 0.146633526518E-01 | 0.146633526518E-01 | 0.146633526497E-01 | 0.146633526513E-01 | 0.146633526489E-01 | 0.146633526502E-01 | 0.146633526506E-01 | 0.146633526501E-01 | 0.146633526483E-01 | 0.146633526491E-01 | 0.146633526491E-01 | 0.146633526492E-01 | 0.146633526521E-01 | 0.146633526489E-01 | 0.146633526489E-01 | 0.146633526513E-01 | 0.146633526519E-01 | 0.146633526488E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5-vib/N3dye_geoopt.inp | |
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 4.0e-06 | 2.5e+02 | 1503.8296069999999 | 1503.827691 | 0 | 1503.827067 | 1503.828386 | 1503.823243 | 1503.831771 | 1503.828584 | 1503.825736 | 1503.827126 | 1503.827345 | 1503.826431 | 1503.825053 | 1503.828257 | 1503.828948 | 1503.831232 | 1503.825941 | 1503.833680 | 1503.827030 | 1503.827852 | 1503.827969 | 1503.827691 | 1503.827796 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp | |
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 8.1e-09 | 2.5e+00 | 1721.1518249999999 | 1721.15183 | 0 | 1721.151832 | 1721.151829 | 1721.151839 | 1721.151821 | 1721.151828 | 1721.151836 | 1721.151832 | 1721.151831 | 1721.151834 | 1721.151837 | 1721.151829 | 1721.151827 | 1721.151823 | 1721.151834 | 1721.151816 | 1721.151832 | 1721.151830 | 1721.151830 | 1721.151829 | 1721.151829 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5-vib/wat_freq_norot.inp | |
| Fist/regtest-5-vib/wat_md_vib_init.inp | 70 | 1.0e-01 | 1.0e-02 | 9.8e+00 | 165.644 | 165.64377099999999 | 0 | 165.643778 | 165.643773 | 165.643778 | 165.643771 | 165.643771 | 167.335749 | 165.643771 | 167.335749 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 165.643771 | 167.335749 | 165.643778 | 165.643771 | Fist/regtest-5-vib/wat_md_vib_init.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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-5/JAC_gen.inp | |
| Fist/regtest-5/JAC_us.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -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 | -0.123302841454E+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 | 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 | 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 | 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 | 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 | 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 | 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 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848257E+00 | 0.218738848255E+00 | 0.218738848255E+00 | 0.218738848257E+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 | Fist/regtest-5/wat125.inp | |
| Fist/regtest-5/wat125_Tanneal.inp | 70 | 1.0e-02 | 0.0e+00 | 1.0e+12 | 125.767 | 125.76665800000001 | 0 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 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 | 443.01311700000002 | 0 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-6/cubane_15.inp | |
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0064656266809200004 | 0.0064656266809200004 | 0 | 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 | 0.646562668092E-02 | 0.646562668092E-02 | Fist/regtest-6/ethene_colv1_g.inp | |
| Fist/regtest-6/ethene_colv2_g.inp | 2 | 3.0e-10 | 0.0e+00 | 3.0e+04 | 0.017674386846599999 | 0.017674386847000002 | 0 | 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 | 0.176743868470E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | 11 | 2.0e-14 | 1.3e-15 | 2.0e+00 | -77.461096471996356 | -77.461096471996356 | 0 | -77.461096471996328 | -77.461096471996328 | -77.461096471996314 | -77.461096471996328 | -77.461096471996328 | -77.461096471996356 | -77.461096471996342 | -77.461096471996385 | -77.461096471996385 | -77.461096471996385 | -77.461096471996399 | -77.461096471996456 | -77.461096471996456 | -77.461096471996441 | -77.461096471996356 | -77.461096471996314 | -77.461096471996328 | -77.461096471996385 | -77.461096471996356 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | 1.5e-15 | 2.0e+00 | -77.461096471996356 | -77.461096471996356 | 0 | -77.461096471996356 | -77.461096471996314 | -77.461096471996314 | -77.461096471996328 | -77.461096471996328 | -77.461096471996356 | -77.461096471996328 | -77.461096471996385 | -77.461096471996413 | -77.461096471996413 | -77.461096471996470 | -77.461096471996441 | -77.461096471996399 | -77.461096471996399 | -77.461096471996314 | -77.461096471996328 | -77.461096471996328 | -77.461096471996385 | -77.461096471996356 | -77.461096471996385 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | 9.2e-16 | 1.0e+00 | -77.461096471996385 | -77.461096471996399 | 0 | -77.461096471996441 | -77.461096471996399 | -77.461096471996399 | -77.461096471996413 | -77.461096471996456 | -77.461096471996385 | -77.461096471996470 | -77.461096471996385 | -77.461096471996413 | -77.461096471996399 | -77.461096471996413 | -77.461096471996328 | -77.461096471996413 | -77.461096471996399 | -77.461096471996399 | -77.461096471996427 | -77.461096471996342 | -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 | 1.8e-15 | 1.0e+00 | -77.461096471996257 | -77.461096471996299 | 0 | -77.461096471996299 | -77.461096471996257 | -77.461096471996271 | -77.461096471996271 | -77.461096471996257 | -77.461096471996242 | -77.461096471996242 | -77.461096471996385 | -77.461096471996413 | -77.461096471996356 | -77.461096471996441 | -77.461096471996385 | -77.461096471996356 | -77.461096471996399 | -77.461096471996242 | -77.461096471996257 | -77.461096471996271 | -77.461096471996385 | -77.461096471996242 | -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 | -77.461096482422832 | -77.461096482422832 | -77.461096482422832 | -77.461096482422832 | -77.461096482422832 | -77.461096482422874 | -77.461096482422832 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482422846 | -77.461096482422832 | -77.461096482422832 | -77.461096482420359 | -77.461096482422874 | -77.461096482420359 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | 4.3e-13 | 2.3e+00 | -948.24095020004961 | -948.24095020003551 | 0 | -948.240950199977760 | -948.240950199937743 | -948.240950199949111 | -948.240950199958661 | -948.240950199936378 | -948.240950199940926 | -948.240950200035513 | -948.240950200144653 | -948.240950200347015 | -948.240950200108273 | -948.240950200260613 | -948.240950200292446 | -948.240950200441148 | -948.240950200173756 | -948.240950200050520 | -948.240950199971394 | -948.240950199962754 | -948.240950200039606 | -948.240950199941381 | -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 | 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 | 2.4837119999999999e-06 | 9 | 0.000002276054 | 0.000002285405 | 0.000002426919 | 0.000002257206 | 0.000002276192 | 0.000002483712 | 0.000002465304 | 0.000013713206 | 0.000013619904 | 0.000013975998 | 0.000013928103 | 0.000013676905 | 0.000013797125 | 0.000013890317 | 0.000002248087 | 0.000002455676 | 0.000002313463 | 0.000013713206 | 0.000002483712 | 0.000013703897 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549252 | -77.451036391549252 | -77.451036391549280 | -77.451036391549223 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549266 | -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 | -77.426819124310711 | -77.426819124310725 | -77.426819124310697 | -77.426819124310697 | -77.426819124310725 | -77.426819124310725 | -77.426819124310668 | -77.426819124310796 | -77.426819124310782 | -77.426819124310796 | -77.426819124310740 | -77.426819124310725 | -77.426819124310768 | -77.426819124310697 | -77.426819124310740 | -77.426819124310697 | -77.426819124310654 | -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 | 1.1e-15 | 1.0e+00 | -77.401272663672373 | -77.401272663672401 | 0 | -77.401272663672373 | -77.401272663672401 | -77.401272663672387 | -77.401272663672373 | -77.401272663672373 | -77.401272663672387 | -77.401272663672401 | -77.401272663672458 | -77.401272663672415 | -77.401272663672444 | -77.401272663672444 | -77.401272663672430 | -77.401272663672430 | -77.401272663672444 | -77.401272663672387 | -77.401272663672387 | -77.401272663672373 | -77.401272663672458 | -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 | -77.384190547741795 | -77.384190547741824 | -77.384190547741824 | -77.384190547741824 | -77.384190547741795 | -77.384190547741809 | -77.384190547742065 | -77.384190547742037 | -77.384190547742065 | -77.384190547742037 | -77.384190547742051 | -77.384190547742023 | -77.384190547742037 | -77.384190547741795 | -77.384190547741795 | -77.384190547741795 | -77.384190547742051 | -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 | -118.496049328333243 | -118.496049328333129 | -118.496049328333186 | -118.496049328333129 | -118.496049328333186 | -118.496049328333299 | -118.496049328333243 | -118.496049328333470 | -118.496049328333470 | -118.496049328333527 | -118.496049328333527 | -118.496049328333527 | -118.496049328333470 | -118.496049328333413 | -118.496049328333243 | -118.496049328333243 | -118.496049328333186 | -118.496049328333470 | -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 | 1.2e-15 | 1.0e+00 | -118.466826928839851 | -118.46682692883985 | 0 | -118.466826928839851 | -118.466826928839765 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839907 | -118.466826928839765 | -118.466826928839822 | -118.466826928839708 | -118.466826928839765 | -118.466826928839765 | -118.466826928839708 | -118.466826928839822 | -118.466826928839907 | -118.466826928839964 | -118.466826928839907 | -118.466826928839708 | -118.466826928839907 | -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 | 3.4e-15 | 1.0e+00 | -118.436664461699593 | -118.43666446169954 | 0 | -118.436664461699536 | -118.436664461699536 | -118.436664461699479 | -118.436664461699536 | -118.436664461699593 | -118.436664461699706 | -118.436664461699536 | -118.436664461699365 | -118.436664461699252 | -118.436664461699309 | -118.436664461699252 | -118.436664461699252 | -118.436664461699309 | -118.436664461699138 | -118.436664461699536 | -118.436664461699536 | -118.436664461699593 | -118.436664461699365 | -118.436664461699650 | -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 | -118.419916184934891 | -118.419916184935005 | -118.419916184935005 | -118.419916184935005 | -118.419916184934948 | -118.419916184934948 | -118.419916184934863 | -118.419916184934976 | -118.419916184934920 | -118.419916184934976 | -118.419916184934806 | -118.419916184934863 | -118.419916184934806 | -118.419916184934948 | -118.419916184934948 | -118.419916184934948 | -118.419916184934806 | -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 | -118.421184137358978 | -118.421184137358807 | -118.421184137358864 | -118.421184137358864 | -118.421184137358807 | -118.421184137358807 | -118.421184137358864 | -118.421184095763522 | -118.421184095763465 | -118.421184095763635 | -118.421184095763692 | -118.421184095763635 | -118.421184095763635 | -118.421184095763635 | -118.421184137358807 | -118.421184137358864 | -118.421184137358864 | -118.421184095763579 | -118.421184137358807 | -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 | -118.43760096278811 | 0 | -118.437600962788167 | -118.437600962788110 | -118.437600962788167 | -118.437600962788167 | -118.437600962788167 | -118.437600962788053 | -118.437600962788167 | -118.437600911559485 | -118.437600911559372 | -118.437600911559258 | -118.437600911559258 | -118.437600911559201 | -118.437600911559315 | -118.437600911559315 | -118.437600962788167 | -118.437600962788167 | -118.437600962788167 | -118.437600911559485 | -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 | -118.4369699187377 | 0 | -118.436969918737816 | -118.436969918737702 | -118.436969918737759 | -118.436969918737759 | -118.436969918737816 | -118.436969918737873 | -118.436969918737816 | -118.436969662520852 | -118.436969662520681 | -118.436969662520625 | -118.436969662520568 | -118.436969662520625 | -118.436969662520681 | -118.436969662520454 | -118.436969918737816 | -118.436969918737873 | -118.436969918737816 | -118.436969662520795 | -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 | -118.440298183958078 | -118.440298183958134 | -118.440298183958134 | -118.440298183958134 | -118.440298183958134 | -118.440298183958134 | -118.440297889293532 | -118.440297889293532 | -118.440297889293589 | -118.440297889293589 | -118.440297889293532 | -118.440297889293475 | -118.440297889293532 | -118.440298183958134 | -118.440298183958191 | -118.440298183958134 | -118.440297889293419 | -118.440298183958078 | -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 | -118.49604965305571 | 0 | -118.496049653055707 | -118.496049653055707 | -118.496049653055763 | -118.496049653055763 | -118.496049653055707 | -118.496049653055763 | -118.496049653055763 | -118.496049653055678 | -118.496049653055792 | -118.496049653055621 | -118.496049653055621 | -118.496049653055621 | -118.496049653055678 | -118.496049653055678 | -118.496049653055707 | -118.496049653055707 | -118.496049653055707 | -118.496049653055621 | -118.496049653055820 | -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 | 1.9e-15 | 1.0e+00 | -118.466826735735538 | -118.46682673573551 | 0 | -118.466826735735481 | -118.466826735735481 | -118.466826735735538 | -118.466826735735538 | -118.466826735735538 | -118.466826735735594 | -118.466826735735594 | -118.466826735735395 | -118.466826735735509 | -118.466826735735395 | -118.466826735735452 | -118.466826735735452 | -118.466826735735509 | -118.466826735735282 | -118.466826735735538 | -118.466826735735594 | -118.466826735735594 | -118.466826735735395 | -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 | -118.436663515106147 | -118.436663515105920 | -118.436663515105977 | -118.436663515106034 | -118.436663515105977 | -118.436663515106034 | -118.436663515106034 | -118.436663515106090 | -118.436663515106204 | -118.436663515106204 | -118.436663515106204 | -118.436663515106204 | -118.436663515106204 | -118.436663515106090 | -118.436663515105920 | -118.436663515106034 | -118.436663515105977 | -118.436663515106147 | -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 | -118.419914424522545 | -118.419914424522574 | -118.419914424522517 | -118.419914424522574 | -118.419914424522631 | -118.419914424522631 | -118.419914424522631 | -118.419914424522517 | -118.419914424522631 | -118.419914424522688 | -118.419914424522744 | -118.419914424522688 | -118.419914424522631 | -118.419914424522574 | -118.419914424522574 | -118.419914424522574 | -118.419914424522744 | -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 | 1.3e-15 | 1.0e+00 | -77.447361627232752 | -77.447361627232738 | 0 | -77.447361627232780 | -77.447361627232752 | -77.447361627232809 | -77.447361627232766 | -77.447361627232794 | -77.447361627232780 | -77.447361627232766 | -77.447361627232681 | -77.447361627232681 | -77.447361627232652 | -77.447361627232638 | -77.447361627232652 | -77.447361627232681 | -77.447361627232723 | -77.447361627232766 | -77.447361627232738 | -77.447361627232794 | -77.447361627232695 | -77.447361627232766 | -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 | -77.423550550309415 | -77.423550550309486 | -77.423550550309486 | -77.423550550309486 | -77.423550550309471 | -77.423550550309457 | -77.423550550309457 | -77.423550550309685 | -77.423550550309685 | -77.423550550309727 | -77.423550550309741 | -77.423550550309727 | -77.423550550309727 | -77.423550550309727 | -77.423550550309471 | -77.423550550309471 | -77.423550550309471 | -77.423550550309741 | -77.423550550309457 | -77.423550550309713 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp | 11 | 1.0e-14 | 2.6e-15 | 1.0e+00 | -118.496676418722132 | -118.49667641872225 | 0 | -118.496676418722132 | -118.496676418722188 | -118.496676418722132 | -118.496676418722245 | -118.496676418722245 | -118.496676418722188 | -118.496676418722245 | -118.496676418722501 | -118.496676418722330 | -118.496676418722330 | -118.496676418722444 | -118.496676418722387 | -118.496676418722387 | -118.496676418722444 | -118.496676418722188 | -118.496676418722188 | -118.496676418722245 | -118.496676418722558 | -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 | 4.3e-15 | 1.0e+00 | -118.46820095021982 | -118.46820095021997 | 0 | -118.468200950219966 | -118.468200950219909 | -118.468200950219966 | -118.468200950220023 | -118.468200950220023 | -118.468200950220080 | -118.468200950220023 | -118.468200950219511 | -118.468200950219568 | -118.468200950219568 | -118.468200950219568 | -118.468200950219568 | -118.468200950219511 | -118.468200950219568 | -118.468200950220080 | -118.468200950219966 | -118.468200950220023 | -118.468200950219511 | -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 | 9.2e-16 | 1.0e+00 | -77.451043466455289 | -77.451043466455303 | 0 | -77.451043466455332 | -77.451043466455317 | -77.451043466455317 | -77.451043466455317 | -77.451043466455317 | -77.451043466455303 | -77.451043466455317 | -77.451043466455232 | -77.451043466455303 | -77.451043466455246 | -77.451043466455260 | -77.451043466455246 | -77.451043466455260 | -77.451043466455260 | -77.451043466455317 | -77.451043466455317 | -77.451043466455303 | -77.451043466455232 | -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 | 1.1e-15 | 1.0e+00 | -77.422933585101291 | -77.422933585101333 | 0 | -77.422933585101319 | -77.422933585101319 | -77.422933585101319 | -77.422933585101291 | -77.422933585101319 | -77.422933585101262 | -77.422933585101333 | -77.422933585101404 | -77.422933585101404 | -77.422933585101418 | -77.422933585101362 | -77.422933585101376 | -77.422933585101362 | -77.422933585101333 | -77.422933585101305 | -77.422933585101347 | -77.422933585101291 | -77.422933585101347 | -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 | 3.1e-15 | 1.0e+00 | -118.508379553618425 | -118.50837955361837 | 0 | -118.508379553618425 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618369 | -118.508379553618482 | -118.508379553618425 | -118.508379553618170 | -118.508379553618113 | -118.508379553618113 | -118.508379553617999 | -118.508379553618113 | -118.508379553618170 | -118.508379553617999 | -118.508379553618425 | -118.508379553618425 | -118.508379553618425 | -118.508379553618170 | -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 | 4.3e-15 | 1.0e+00 | -118.506726020459837 | -118.50672602045989 | 0 | -118.506726020459837 | -118.506726020459780 | -118.506726020459837 | -118.506726020459894 | -118.506726020459894 | -118.506726020459837 | -118.506726020459837 | -118.506726020460405 | -118.506726020460007 | -118.506726020460121 | -118.506726020460178 | -118.506726020460178 | -118.506726020460121 | -118.506726020460064 | -118.506726020459780 | -118.506726020459780 | -118.506726020459894 | -118.506726020460349 | -118.506726020459894 | -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 | 2.4e-15 | 1.0e+00 | -77.451036422535751 | -77.451036422535751 | 0 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535907 | -77.451036422535935 | -77.451036422535907 | -77.451036422535935 | -77.451036422535893 | -77.451036422535935 | -77.451036422535879 | -77.451036422535751 | -77.451036422535751 | -77.451036422535751 | -77.451036422535893 | -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 | 5.5e-16 | 1.0e+00 | -77.426818554410275 | -77.426818554410275 | 0 | -77.426818554410261 | -77.426818554410275 | -77.426818554410289 | -77.426818554410303 | -77.426818554410289 | -77.426818554410289 | -77.426818554410289 | -77.426818554410247 | -77.426818554410303 | -77.426818554410289 | -77.426818554410261 | -77.426818554410318 | -77.426818554410247 | -77.426818554410247 | -77.426818554410261 | -77.426818554410261 | -77.426818554410275 | -77.426818554410247 | -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 | 5.5e-16 | 1.0e+00 | -77.401271299843842 | -77.401271299843856 | 0 | -77.401271299843842 | -77.401271299843842 | -77.401271299843842 | -77.401271299843842 | -77.401271299843856 | -77.401271299843827 | -77.401271299843842 | -77.401271299843870 | -77.401271299843884 | -77.401271299843899 | -77.401271299843870 | -77.401271299843884 | -77.401271299843884 | -77.401271299843884 | -77.401271299843842 | -77.401271299843856 | -77.401271299843813 | -77.401271299843870 | -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 | 9.2e-16 | 1.0e+00 | -77.384189078997920 | -77.38418907899792 | 0 | -77.384189078997920 | -77.384189078997920 | -77.384189078997935 | -77.384189078997920 | -77.384189078997920 | -77.384189078997920 | -77.384189078997949 | -77.384189078997892 | -77.384189078997863 | -77.384189078997892 | -77.384189078997878 | -77.384189078997863 | -77.384189078997849 | -77.384189078997892 | -77.384189078997920 | -77.384189078997920 | -77.384189078997963 | -77.384189078997892 | -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 | 2.2e-13 | 2.2e+00 | -77.223324647986928 | -77.223324647988449 | 0 | -77.223324647984953 | -77.223324647971111 | -77.223324647984754 | -77.223324647988449 | -77.223324647988449 | -77.223324647984811 | -77.223324647988477 | -77.223324647984725 | -77.223324647988491 | -77.223324647988491 | -77.223324647988434 | -77.223324647988477 | -77.223324647988491 | -77.223324647988520 | -77.223324647988392 | -77.223324647988505 | -77.223324647988520 | -77.223324647986914 | -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 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420388 | -77.461096482420388 | -77.461096482420359 | -77.461096482420345 | -77.461096482420373 | -77.461096482420373 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | 3.4e-14 | 2.1e+00 | -77.461096482422946 | -77.461096482422946 | 0 | -77.461096482422946 | -77.461096482422960 | -77.461096482422960 | -77.461096482422960 | -77.461096482422946 | -77.461096482423017 | -77.461096482422974 | -77.461096482420359 | -77.461096482420359 | -77.461096482420359 | -77.461096482420373 | -77.461096482420359 | -77.461096482420359 | -77.461096482420331 | -77.461096482422946 | -77.461096482422946 | -77.461096482422960 | -77.461096482420359 | -77.461096482423017 | -77.461096482420359 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | |
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp | 11 | 2.0e-13 | 7.6e-14 | 2.6e+00 | -118.53015882785337 | -118.5301588278536 | 0 | -118.530158827853768 | -118.530158827853825 | -118.530158827853597 | -118.530158827853938 | -118.530158827853882 | -118.530158827853711 | -118.530158827853825 | -118.530158827844701 | -118.530158827845554 | -118.530158827845327 | -118.530158827845270 | -118.530158827845383 | -118.530158827845383 | -118.530158827845270 | -118.530158827853768 | -118.530158827853825 | -118.530158827853825 | -118.530158827844588 | -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 | 2.4e-14 | 4.2e+02 | -118.530158827850585 | -118.53015882785178 | 0 | -118.530158827852233 | -118.530158827848936 | -118.530158827851778 | -118.530158827850300 | -118.530158827850300 | -118.530158827850187 | -118.530158827849675 | -118.530158827851977 | -118.530158827854535 | -118.530158827852773 | -118.530158827853001 | -118.530158827853285 | -118.530158827850556 | -118.530158827851409 | -118.530158827852517 | -118.530158827851949 | -118.530158827849505 | -118.530158827851466 | -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 | 5.8e-15 | 3.0e+00 | -118.530158827854791 | -118.53015882785479 | 0 | -118.530158827854677 | -118.530158827854677 | -118.530158827854791 | -118.530158827854734 | -118.530158827854819 | -118.530158827854734 | -118.530158827854791 | -118.530158827855473 | -118.530158827855132 | -118.530158827855246 | -118.530158827855331 | -118.530158827854677 | -118.530158827855075 | -118.530158827854734 | -118.530158827854819 | -118.530158827854734 | -118.530158827854677 | -118.530158827855075 | -118.530158827854876 | -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 | -77.461096432231173 | -77.461096432231159 | -77.461096432231159 | -77.461096432231159 | -77.461096432231145 | -77.461096432231173 | -77.461096432231145 | -77.461096432231230 | -77.461096432231329 | -77.461096432231344 | -77.461096432231258 | -77.461096432231287 | -77.461096432231258 | -77.461096432231287 | -77.461096432231159 | -77.461096432231145 | -77.461096432231159 | -77.461096432231230 | -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 | 3.1e-15 | 1.0e+04 | -77.448416774070523 | -77.448416774070537 | 0 | -77.448416774070552 | -77.448416774070523 | -77.448416774070537 | -77.448416774070523 | -77.448416774070523 | -77.448416774070552 | -77.448416774070537 | -77.448416774070438 | -77.448416774070765 | -77.448416774070751 | -77.448416774070779 | -77.448416774070495 | -77.448416774070694 | -77.448416774070708 | -77.448416774070495 | -77.448416774070523 | -77.448416774070523 | -77.448416774070438 | -77.448416774070552 | -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 | 2.5e-14 | 3.9e+00 | -77.448416774069074 | -77.448416774068264 | 0 | -77.448416774070225 | -77.448416774068264 | -77.448416774068647 | -77.448416774067880 | -77.448416774068662 | -77.448416774068065 | -77.448416774069017 | -77.448416774067397 | -77.448416774068122 | -77.448416774068207 | -77.448416774068292 | -77.448416774068079 | -77.448416774067596 | -77.448416774068136 | -77.448416774069528 | -77.448416774068505 | -77.448416774068534 | -77.448416774067383 | -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 | 3.9e-15 | 1.0e+00 | -77.448416774070864 | -77.448416774070665 | 0 | -77.448416774070679 | -77.448416774070651 | -77.448416774070665 | -77.448416774070580 | -77.448416774070580 | -77.448416774070651 | -77.448416774070566 | -77.448416774070964 | -77.448416774070921 | -77.448416774070893 | -77.448416774070949 | -77.448416774070878 | -77.448416774070907 | -77.448416774070907 | -77.448416774070623 | -77.448416774070623 | -77.448416774070566 | -77.448416774070907 | -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 | 1.3e-15 | 1.0e+00 | -77.447361627232752 | -77.447361627232752 | 0 | -77.447361627232766 | -77.447361627232752 | -77.447361627232752 | -77.447361627232766 | -77.447361627232723 | -77.447361627232780 | -77.447361627232766 | -77.447361627232681 | -77.447361627232695 | -77.447361627232681 | -77.447361627232709 | -77.447361627232652 | -77.447361627232652 | -77.447361627232652 | -77.447361627232780 | -77.447361627232766 | -77.447361627232766 | -77.447361627232695 | -77.447361627232766 | -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 | 1.7e-15 | 1.0e+00 | -118.468476040377197 | -118.4684760403772 | 0 | -118.468476040377197 | -118.468476040377141 | -118.468476040377141 | -118.468476040377197 | -118.468476040377197 | -118.468476040377197 | -118.468476040377197 | -118.468476040377283 | -118.468476040377396 | -118.468476040377226 | -118.468476040377169 | -118.468476040377112 | -118.468476040377226 | -118.468476040377112 | -118.468476040377197 | -118.468476040377197 | -118.468476040377197 | -118.468476040377283 | -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 | 1.1e-15 | 1.0e+00 | -77.400614122543701 | -77.400614122543743 | 0 | -77.400614122543701 | -77.400614122543729 | -77.400614122543757 | -77.400614122543786 | -77.400614122543757 | -77.400614122543729 | -77.400614122543686 | -77.400614122543772 | -77.400614122543814 | -77.400614122543757 | -77.400614122543828 | -77.400614122543729 | -77.400614122543743 | -77.400614122543729 | -77.400614122543743 | -77.400614122543729 | -77.400614122543658 | -77.400614122543743 | -77.400614122543743 | -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 | 9.2e-16 | 1.0e+00 | -77.451043466455289 | -77.451043466455303 | 0 | -77.451043466455317 | -77.451043466455317 | -77.451043466455303 | -77.451043466455317 | -77.451043466455317 | -77.451043466455303 | -77.451043466455317 | -77.451043466455232 | -77.451043466455289 | -77.451043466455260 | -77.451043466455260 | -77.451043466455260 | -77.451043466455246 | -77.451043466455289 | -77.451043466455317 | -77.451043466455303 | -77.451043466455317 | -77.451043466455232 | -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 | 3.6e-15 | 1.0e+00 | -118.461799043114780 | -118.46179904311478 | 0 | -118.461799043114723 | -118.461799043114752 | -118.461799043114723 | -118.461799043114780 | -118.461799043114780 | -118.461799043114723 | -118.461799043114780 | -118.461799043115150 | -118.461799043115150 | -118.461799043115036 | -118.461799043115150 | -118.461799043115093 | -118.461799043115093 | -118.461799043115150 | -118.461799043114780 | -118.461799043114780 | -118.461799043114780 | -118.461799043115150 | -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 | 1.8e-15 | 1.0e+00 | -77.400354384089582 | -77.400354384089653 | 0 | -77.400354384089553 | -77.400354384089610 | -77.400354384089553 | -77.400354384089582 | -77.400354384089582 | -77.400354384089653 | -77.400354384089582 | -77.400354384089724 | -77.400354384089795 | -77.400354384089795 | -77.400354384089795 | -77.400354384089738 | -77.400354384089752 | -77.400354384089738 | -77.400354384089596 | -77.400354384089553 | -77.400354384089553 | -77.400354384089724 | -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 | -77.451036391549252 | 0 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549266 | -77.451036391549266 | -77.451036391549238 | -77.451036391549280 | -77.451036391549266 | -77.451036391549238 | -77.451036391549266 | -77.451036391549252 | -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 | -118.463066793266279 | -118.463066793266307 | -118.463066793266279 | -118.463066793266393 | -118.463066793266336 | -118.463066793266279 | -118.463066793266336 | -118.463066793266449 | -118.463066793266506 | -118.463066793266449 | -118.463066793266506 | -118.463066793266506 | -118.463066793266393 | -118.463066793266449 | -118.463066793266279 | -118.463066793266393 | -118.463066793266393 | -118.463066793266449 | -118.463066793266279 | -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 | -77.402157165972937 | -77.402157165972909 | -77.402157165972909 | -77.402157165972881 | -77.402157165972881 | -77.402157165972923 | -77.402157165972895 | -77.402157165972994 | -77.402157165972966 | -77.402157165972966 | -77.402157165972952 | -77.402157165972952 | -77.402157165972966 | -77.402157165972980 | -77.402157165972923 | -77.402157165972909 | -77.402157165972909 | -77.402157165972994 | -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 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549238 | -77.451036391549252 | -77.451036391549252 | -77.451036391549238 | -77.451036391549223 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -77.451036391549252 | -77.451036391549266 | -77.451036391549266 | -77.451036391549266 | -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 | -118.463067373915550 | -118.463067373915550 | -118.463067373915607 | -118.463067373915607 | -118.463067373915493 | -118.463067373915464 | -118.463067373915095 | -118.463067373915152 | -118.463067373915209 | -118.463067373915209 | -118.463067373915209 | -118.463067373915209 | -118.463067373915095 | -118.463067373915550 | -118.463067373915578 | -118.463067373915521 | -118.463067373915095 | -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 | 9.2e-16 | 1.0e+00 | -77.402162598499288 | -77.402162598499302 | 0 | -77.402162598499288 | -77.402162598499316 | -77.402162598499316 | -77.402162598499331 | -77.402162598499316 | -77.402162598499316 | -77.402162598499331 | -77.402162598499274 | -77.402162598499231 | -77.402162598499231 | -77.402162598499231 | -77.402162598499288 | -77.402162598499231 | -77.402162598499231 | -77.402162598499316 | -77.402162598499331 | -77.402162598499345 | -77.402162598499274 | -77.402162598499302 | -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 | 2.4e-15 | 1.0e+00 | -118.471207246616927 | -118.47120724661698 | 0 | -118.471207246616984 | -118.471207246616899 | -118.471207246616927 | -118.471207246616984 | -118.471207246616984 | -118.471207246616984 | -118.471207246616984 | -118.471207246617269 | -118.471207246616927 | -118.471207246617098 | -118.471207246617041 | -118.471207246617041 | -118.471207246617041 | -118.471207246617041 | -118.471207246616927 | -118.471207246617041 | -118.471207246616984 | -118.471207246617155 | -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 | 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 | 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 | 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 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | |
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | 1.6e-14 | 5.8e+00 | -619.588154772236749 | -619.58815477223504 | 0 | -619.588154772236294 | -619.588154772238227 | -619.588154772236635 | -619.588154772238454 | -619.588154772238795 | -619.588154772235043 | -619.588154772238227 | -619.588154772226289 | -619.588154772231519 | -619.588154772232201 | -619.588154772229927 | -619.588154772232315 | -619.588154772228677 | -619.588154772233679 | -619.588154772237772 | -619.588154772237203 | -619.588154772236862 | -619.588154772225380 | -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 | 7.3e-16 | 1.0e+00 | -77.426302152735047 | -77.426302152735047 | 0 | -77.426302152735076 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735047 | -77.426302152735062 | -77.426302152735076 | -77.426302152735005 | -77.426302152734991 | -77.426302152734991 | -77.426302152734991 | -77.426302152735019 | -77.426302152734991 | -77.426302152735047 | -77.426302152735076 | -77.426302152735062 | -77.426302152735076 | -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 | -77.379440574247937 | -77.379440574247937 | -77.379440574247937 | -77.379440574247923 | -77.379440574247951 | -77.379440574247937 | -77.379440574248093 | -77.379440574248122 | -77.379440574248093 | -77.379440574248136 | -77.379440574248093 | -77.379440574248093 | -77.379440574248108 | -77.379440574247937 | -77.379440574247923 | -77.379440574247937 | -77.379440574248093 | -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 | 9.2e-16 | 1.0e+00 | -77.372160495540030 | -77.372160495540044 | 0 | -77.372160495540044 | -77.372160495540058 | -77.372160495540058 | -77.372160495540044 | -77.372160495540058 | -77.372160495540058 | -77.372160495540044 | -77.372160495540030 | -77.372160495539973 | -77.372160495540001 | -77.372160495540030 | -77.372160495539973 | -77.372160495539987 | -77.372160495540072 | -77.372160495540072 | -77.372160495540058 | -77.372160495540058 | -77.372160495540015 | -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 | 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 | 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 | 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 | 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 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791223E-04 | -0.217671791224E-04 | -0.217671791224E-04 | -0.217671791223E-04 | 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 | 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 | 0.326955141886E-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 | 0.326955141886E-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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.051399456590101 | -0.051399456590100 | -0.051399456590101 | -0.051399456590101 | -0.051399456590100 | -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 | 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 | 1.5e-14 | 2.0e+00 | -0.067825285296427 | -0.067825285296426993 | 0 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296428 | -0.067825285296427 | -0.067825285296427 | -0.067825285296428 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | -0.067825285296427 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535282 | -0.040180698535281 | -0.040180698535282 | -0.040180698535281 | -0.040180698535281 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 7.0e-14 | 1.4e+00 | -0.014239528328878001 | -0.014239528328878001 | 0 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328879 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -0.014239528328878 | -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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-field/efield_md.inp | |
| Fist/regtest-gal19/test_gal.inp | 11 | 8.0e-12 | 3.8e-14 | 2.1e+02 | -2.717713309171477 | -2.7177133091714589 | 0 | -2.717713309171363 | -2.717713309171448 | -2.717713309171417 | -2.717713309171455 | -2.717713309171491 | -2.717713309171474 | -2.717713309171455 | -2.717713309171474 | -2.717713309171427 | -2.717713309171477 | -2.717713309171420 | -2.717713309171409 | -2.717713309171512 | -2.717713309171356 | -2.717713309171420 | -2.717713309171484 | -2.717713309171459 | -2.717713309171474 | -2.717713309171474 | -2.717713309171477 | Fist/regtest-gal19/test_gal.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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-gauss/pntcs-pntcs.inp | |
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 4.8e-15 | 1.0e+00 | -35.644084174653557 | -35.644084174653628 | 0 | -35.644084174653486 | -35.644084174653536 | -35.644084174653486 | -35.644084174653528 | -35.644084174653557 | -35.644084174653564 | -35.644084174653663 | -35.644084174653706 | -35.644084174653699 | -35.644084174653770 | -35.644084174653713 | -35.644084174653685 | -35.644084174653699 | -35.644084174653798 | -35.644084174653500 | -35.644084174653585 | -35.644084174653628 | -35.644084174653742 | -35.644084174653457 | -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 | 2.5e-11 | 3.2e+01 | -35.644084152053679 | -35.64408415176873 | 0 | -35.644084152123568 | -35.644084150863996 | -35.644084151981161 | -35.644084151144675 | -35.644084151501524 | -35.644084151601717 | -35.644084152004531 | -35.644084150925892 | -35.644084152106473 | -35.644084151372617 | -35.644084151614550 | -35.644084151018362 | -35.644084151768730 | -35.644084152089555 | -35.644084151959582 | -35.644084151945464 | -35.644084151795226 | -35.644084151042819 | -35.644084152034608 | -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 | 7.7e-14 | 1.3e+02 | -35.644084203937524 | -35.64408420393891 | 0 | -35.644084203937894 | -35.644084203938647 | -35.644084203939350 | -35.644084203938469 | -35.644084203937986 | -35.644084203939272 | -35.644084203938910 | -35.644084203938434 | -35.644084203939947 | -35.644084203939016 | -35.644084203936160 | -35.644084203938768 | -35.644084203938142 | -35.644084203939158 | -35.644084203938924 | -35.644084203939300 | -35.644084203938448 | -35.644084203937531 | -35.644084203939904 | -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 | 2.8e-10 | 7.2e+00 | -35.644084203808582 | -35.644084204795028 | 0 | -35.644084203102665 | -35.644084203914176 | -35.644084204856455 | -35.644084204937130 | -35.644084204968856 | -35.644084204606798 | -35.644084205253165 | -35.644084204941599 | -35.644084204795028 | -35.644084194924396 | -35.644084205183660 | -35.644084195635791 | -35.644084205006799 | -35.644084204354378 | -35.644084205401612 | -35.644084203234961 | -35.644084204083676 | -35.644084196630772 | -35.644084205412547 | -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 | 1.0e-12 | 9.9e+01 | -1210.562919201514887 | -1210.5629192017927 | 0 | -1210.562919201191789 | -1210.562919201850264 | -1210.562919201860268 | -1210.562919202931198 | -1210.562919202003059 | -1210.562919202088324 | -1210.562919201333671 | -1210.562919201305704 | -1210.562919201729301 | -1210.562919203013280 | -1210.562919201493514 | -1210.562919201938485 | -1210.562919201776822 | -1210.562919201863224 | -1210.562919201538307 | -1210.562919201544219 | -1210.562919201163822 | -1210.562919202089006 | -1210.562919202424382 | -1210.562919201792738 | Fist/regtest-opt/cell_opt_constraint_none.inp | |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | 6.0e-13 | 1.7e+02 | -1210.460826328278017 | -1210.4608263283567 | 0 | -1210.460826328226858 | -1210.460826328178655 | -1210.460826328303028 | -1210.460826328424446 | -1210.460826328356688 | -1210.460826328313715 | -1210.460826328079065 | -1210.460826328276880 | -1210.460826328826670 | -1210.460826328441954 | -1210.460826328334633 | -1210.460826328938083 | -1210.460826328613393 | -1210.460826329088150 | -1210.460826328414896 | -1210.460826328888743 | -1210.460826328876465 | -1210.460826328279609 | -1210.460826328136363 | -1210.460826328739586 | Fist/regtest-opt/cell_opt_constraint_xy.inp | |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | 1.5e-13 | 6.7e+02 | -1210.524637046745283 | -1210.5246370469258 | 0 | -1210.524637046964926 | -1210.524637046954012 | -1210.524637046914677 | -1210.524637046950829 | -1210.524637046962425 | -1210.524637046745966 | -1210.524637046947191 | -1210.524637046745283 | -1210.524637046956968 | -1210.524637046954240 | -1210.524637046971520 | -1210.524637046903308 | -1210.524637046930593 | -1210.524637046939233 | -1210.524637046906491 | -1210.524637046925818 | -1210.524637046901944 | -1210.524637046746193 | -1210.524637046745966 | -1210.524637046745738 | Fist/regtest-opt/cell_opt_constraint_z.inp | |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | 3.6e-15 | 1.0e+00 | -35.644084205321462 | -35.644084205321576 | 0 | -35.644084205321448 | -35.644084205321633 | -35.644084205321604 | -35.644084205321590 | -35.644084205321548 | -35.644084205321619 | -35.644084205321661 | -35.644084205321477 | -35.644084205321519 | -35.644084205321512 | -35.644084205321526 | -35.644084205321519 | -35.644084205321498 | -35.644084205321576 | -35.644084205321604 | -35.644084205321654 | -35.644084205321668 | -35.644084205321491 | -35.644084205321583 | -35.644084205321562 | Fist/regtest-opt/cell_opt_direct_bfgs.inp | |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 5.2e-15 | 1.0e+00 | -35.644084205340675 | -35.644084205340718 | 0 | -35.644084205340647 | -35.644084205340718 | -35.644084205340569 | -35.644084205340683 | -35.644084205340675 | -35.644084205340683 | -35.644084205340747 | -35.644084205340718 | -35.644084205340832 | -35.644084205340903 | -35.644084205340839 | -35.644084205340889 | -35.644084205340711 | -35.644084205340796 | -35.644084205340675 | -35.644084205340732 | -35.644084205340761 | -35.644084205340747 | -35.644084205340690 | -35.644084205340647 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 2.0e-14 | 3.6e-15 | 2.0e+00 | -35.644084195146633 | -35.644084195146682 | 0 | -35.644084195146633 | -35.644084195146668 | -35.644084195146654 | -35.644084195146682 | -35.644084195146718 | -35.644084195146640 | -35.644084195146803 | -35.644084195146654 | -35.644084195146775 | -35.644084195146682 | -35.644084195146618 | -35.644084195146576 | -35.644084195146625 | -35.644084195146718 | -35.644084195146618 | -35.644084195146810 | -35.644084195146718 | -35.644084195146796 | -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 | 4.2e-12 | 2.4e+00 | -35.644084204213243 | -35.644084204248387 | 0 | -35.644084204248387 | -35.644084204106520 | -35.644084204099066 | -35.644084204265233 | -35.644084204265106 | -35.644084204264772 | -35.644084204264061 | -35.644084204246376 | -35.644084204215609 | -35.644084204264367 | -35.644084204250504 | -35.644084204259897 | -35.644084204204823 | -35.644084204222168 | -35.644084204200077 | -35.644084204264786 | -35.644084204214842 | -35.644084204216718 | -35.644084204265283 | -35.644084204257624 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp | |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.8e-09 | 2.2e+00 | -35.644084195558335 | -35.644084195520456 | 0 | -35.644084191163401 | -35.644084197128990 | -35.644084182836323 | -35.644084197572241 | -35.644084202409317 | -35.644084196158886 | -35.644084204974703 | -35.644084173266478 | -35.644084191496816 | -35.644084198215374 | -35.644084187228472 | -35.644084195520456 | -35.644084131959609 | -35.644084147628000 | -35.644084197455321 | -35.644084201495275 | -35.644084191977285 | -35.644084177566093 | -35.644084195688301 | -35.644084196328798 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | 6.6e-11 | 1.5e+00 | -129.12247913626771 | -129.12247913587612 | 0 | -129.122479135724575 | -129.122479134691645 | -129.122479137025891 | -129.122479134056022 | -129.122479133934490 | -129.122479135876119 | -129.122479134598052 | -129.122479137187725 | -129.122479140248686 | -129.122479144453820 | -129.122479139809741 | -129.122479139214533 | -129.122479138866424 | -129.122479136809005 | -129.122479134234652 | -129.122479134947639 | -129.122479135791991 | -129.122479138908659 | -129.122479134467710 | -129.122479136154254 | Fist/regtest-opt/cell_sym_cubic.inp | |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | 8.6e-11 | 4.7e+01 | -129.05206532770148 | -129.05206532982899 | 0 | -129.052065335018597 | -129.052065330728567 | -129.052065322698667 | -129.052065325978418 | -129.052065328270146 | -129.052065335514726 | -129.052065325833468 | -129.052065332525899 | -129.052065335678435 | -129.052065333712136 | -129.052065329828991 | -129.052065334652525 | -129.052065327861072 | -129.052065327049348 | -129.052065334057147 | -129.052065328418621 | -129.052065330001568 | -129.052065327100422 | -129.052065318845564 | -129.052065340927300 | Fist/regtest-opt/cell_sym_hexagonal.inp | |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | 7.3e-10 | 4.1e+00 | -129.28637033131494 | -129.28637031812909 | 0 | -129.286370290448701 | -129.286370327280252 | -129.286370298358491 | -129.286370318129087 | -129.286370331309882 | -129.286370223810621 | -129.286370301880822 | -129.286370281437712 | -129.286370338428554 | -129.286370346429123 | -129.286370346579133 | -129.286370296675045 | -129.286370362797101 | -129.286370345061869 | -129.286370297655850 | -129.286370332561063 | -129.286370280912394 | -129.286370297745520 | -129.286370337215317 | -129.286370305914829 | Fist/regtest-opt/cell_sym_monoclinic.inp | |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | 9.3e-13 | 3.2e+03 | -129.23692670296523 | -129.23692670286491 | 0 | -129.236926702920726 | -129.236926702864906 | -129.236926702938632 | -129.236926702904327 | -129.236926702910807 | -129.236926702924791 | -129.236926702933204 | -129.236926702779556 | -129.236926702841657 | -129.236926702812440 | -129.236926702788281 | -129.236926702744768 | -129.236926702827532 | -129.236926702757529 | -129.236926702902508 | -129.236926702926439 | -129.236926702893612 | -129.236926702808347 | -129.236926702949290 | -129.236926702824007 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | 7.5e-10 | 5.3e+00 | -129.28637032411459 | -129.2863703231819 | 0 | -129.286370330442622 | -129.286370292810602 | -129.286370342394207 | -129.286370289066497 | -129.286370323181899 | -129.286370226367836 | -129.286370336913819 | -129.286370329412875 | -129.286370361593271 | -129.286370386873017 | -129.286370258483515 | -129.286370350127527 | -129.286370315447130 | -129.286370325771856 | -129.286370318329972 | -129.286370299787819 | -129.286370323273616 | -129.286370337374848 | -129.286370322639556 | -129.286370305491175 | Fist/regtest-opt/cell_sym_none.inp | |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | 7.0e-12 | 1.4e+00 | -129.28636945323004 | -129.28636945348003 | 0 | -129.286369453752854 | -129.286369453583745 | -129.286369453705049 | -129.286369453614469 | -129.286369453687030 | -129.286369453595199 | -129.286369453480035 | -129.286369452984729 | -129.286369452588303 | -129.286369452821532 | -129.286369452782594 | -129.286369452645488 | -129.286369452578072 | -129.286369452579635 | -129.286369453604436 | -129.286369453604124 | -129.286369453573087 | -129.286369453119988 | -129.286369453629675 | -129.286369453100860 | Fist/regtest-opt/cell_sym_orthorhombic.inp | |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | 8.7e-14 | 1.2e+00 | -129.03437105082563 | -129.03437105082867 | 0 | -129.034371050828668 | -129.034371050829719 | -129.034371050829947 | -129.034371050829435 | -129.034371050827815 | -129.034371050829463 | -129.034371050829208 | -129.034371050817469 | -129.034371050820113 | -129.034371050824092 | -129.034371050823466 | -129.034371050822870 | -129.034371050826309 | -129.034371050825143 | -129.034371050829179 | -129.034371050828838 | -129.034371050829321 | -129.034371050820909 | -129.034371050831453 | -129.034371050821733 | Fist/regtest-opt/cell_sym_rhombohedral.inp | |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | 9.6e-10 | 2.1e+00 | -129.2369243617301 | -129.23692436530445 | 0 | -129.236924365304446 | -129.236924364348454 | -129.236924330573089 | -129.236924329162008 | -129.236924330387239 | -129.236924333138518 | -129.236924353593196 | -129.236924485054715 | -129.236924461659441 | -129.236924458758835 | -129.236924448635108 | -129.236924487574612 | -129.236924489492452 | -129.236924441665167 | -129.236924321509292 | -129.236924315062993 | -129.236924362936662 | -129.236924467528468 | -129.236924374202971 | -129.236924444425256 | Fist/regtest-opt/cell_sym_tetragonal.inp | |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | 9.9e-10 | 2.0e+00 | -129.2369243617301 | -129.23692437244932 | 0 | -129.236924362604839 | -129.236924360724117 | -129.236924337041614 | -129.236924325199169 | -129.236924332899832 | -129.236924333138518 | -129.236924346068065 | -129.236924485054715 | -129.236924466585435 | -129.236924455988685 | -129.236924501030813 | -129.236924426547148 | -129.236924456529806 | -129.236924462309105 | -129.236924340890369 | -129.236924372449323 | -129.236924353397143 | -129.236924467528468 | -129.236924374202971 | -129.236924444425256 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp | |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | 7.8e-09 | 2.6e+00 | -129.22195126442756 | -129.22195128232326 | 0 | -129.221951287086938 | -129.221951278519953 | -129.221951279413503 | -129.221951288243673 | -129.221951282323261 | -129.221950279054965 | -129.221951288971013 | -129.221951279392016 | -129.221950279000794 | -129.221951288214200 | -129.221951290584116 | -129.221951290301519 | -129.221951274071984 | -129.221951293273605 | -129.221951286026126 | -129.221951287442806 | -129.221951279660516 | -129.221951280685744 | -129.221951269888592 | -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 | -129.12318608682153 | 0 | -129.123186086823182 | -129.123186086819288 | -129.123186086823068 | -129.123186086818976 | -129.123186086821420 | -129.123186086817554 | -129.123186086823324 | -129.123186086818208 | -129.123186086825285 | -129.123186086826564 | -129.123186086826536 | -129.123186086821534 | -129.123186086820226 | -129.123186086825314 | -129.123186086822386 | -129.123186086819885 | -129.123186086816304 | -129.123186086826053 | -129.123186086819146 | -129.123186086823921 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp | |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | 8.4e-10 | 2.4e+00 | -129.28637032103501 | -129.28637031337939 | 0 | -129.286370313379393 | -129.286370302343528 | -129.286370350486322 | -129.286370319356450 | -129.286370204657402 | -129.286370226367836 | -129.286370318702950 | -129.286370329412875 | -129.286370281008402 | -129.286370339474786 | -129.286370318772015 | -129.286370294939132 | -129.286370301129608 | -129.286370338759809 | -129.286370369722903 | -129.286370300051743 | -129.286370305711330 | -129.286370337374848 | -129.286370322639556 | -129.286370305491175 | Fist/regtest-opt/cell_sym_triclinic.inp | |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -34.187394923767854 | -34.187394923767869 | 0 | -34.187394923767854 | -34.187394923767854 | -34.187394923767869 | -34.187394923767854 | -34.187394923767854 | -34.187394923767854 | -34.187394923767862 | -34.187394923767897 | -34.187394923767918 | -34.187394923767911 | -34.187394923767890 | -34.187394923767911 | -34.187394923767911 | -34.187394923767911 | -34.187394923767854 | -34.187394923767847 | -34.187394923767862 | -34.187394923767926 | -34.187394923767854 | -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 | 9.4e-09 | 2.1e+00 | -34.187395701823966 | -34.187395721365661 | 0 | -34.187395701723510 | -34.187395701754902 | -34.187395694412601 | -34.187395701663597 | -34.187395704202693 | -34.187395400491972 | -34.187395712351822 | -34.187395826147267 | -34.187395822176562 | -34.187395710292975 | -34.187395850501353 | -34.187395759163714 | -34.187395759860763 | -34.187395732880169 | -34.187395721365661 | -34.187395705775685 | -34.187395732835419 | -34.187395823888139 | -34.187395702698112 | -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 | 1.5e+00 | -34.187395859433593 | -34.187395859430048 | 0 | -34.187395859430048 | -34.187395859426353 | -34.187395859431945 | -34.187395859435455 | -34.187395859425934 | -34.187395859426083 | -34.187395859435959 | -34.187395859426928 | -34.187395859451968 | -34.187395859429479 | -34.187395859425251 | -34.187395859432435 | -34.187395859435107 | -34.187395859435767 | -34.187395859440691 | -34.187395859435959 | -34.187395859426658 | -34.187395859426509 | -34.187395859426090 | -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 | -34.187395863800518 | 0 | -34.187395853316467 | -34.187395865908407 | -34.187395863800518 | -34.187395844301918 | -34.187395866659813 | -34.187395862493197 | -34.187395845868323 | -34.187395866771936 | -34.187395866690935 | -34.187395865205310 | -34.187395852230409 | -34.187395864360433 | -34.187395862766202 | -34.187395864478709 | -34.187395863692444 | -34.187395861297560 | -34.187395858436361 | -34.187395866761541 | -34.187395865820903 | -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 | 3.1e-15 | 1.0e+00 | -34.187395867233498 | -34.187395867233505 | 0 | -34.187395867233512 | -34.187395867233519 | -34.187395867233526 | -34.187395867233533 | -34.187395867233526 | -34.187395867233505 | -34.187395867233505 | -34.187395867233434 | -34.187395867233462 | -34.187395867233441 | -34.187395867233434 | -34.187395867233427 | -34.187395867233441 | -34.187395867233434 | -34.187395867233526 | -34.187395867233512 | -34.187395867233505 | -34.187395867233398 | -34.187395867233519 | -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 | 2.3e-15 | 1.0e+00 | -34.187395869049013 | -34.187395869049027 | 0 | -34.187395869049027 | -34.187395869049034 | -34.187395869049041 | -34.187395869049034 | -34.187395869049041 | -34.187395869049041 | -34.187395869049020 | -34.187395869049006 | -34.187395869049027 | -34.187395869049006 | -34.187395869049006 | -34.187395869049013 | -34.187395869049006 | -34.187395869049027 | -34.187395869049034 | -34.187395869049034 | -34.187395869049013 | -34.187395869048991 | -34.187395869049055 | -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 | -34.18739586939126 | 0 | -34.187395869391345 | -34.187395869391281 | -34.187395869392120 | -34.187395868578776 | -34.187395869391530 | -34.187395868578641 | -34.187395868578783 | -34.187395869390173 | -34.187395869392518 | -34.187395869389768 | -34.187395869391260 | -34.187395868578768 | -34.187395869392610 | -34.187395868578783 | -34.187395868578818 | -34.187395869391281 | -34.187395869391338 | -34.187395869391466 | -34.187395868578641 | -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 | 2.7e-15 | 1.0e+00 | -34.18739586621215 | -34.187395866212178 | 0 | -34.187395866212192 | -34.187395866212192 | -34.187395866212150 | -34.187395866212150 | -34.187395866212199 | -34.187395866212178 | -34.187395866212206 | -34.187395866212100 | -34.187395866212164 | -34.187395866212249 | -34.187395866212142 | -34.187395866212093 | -34.187395866212107 | -34.187395866212086 | -34.187395866212206 | -34.187395866212178 | -34.187395866212114 | -34.187395866212114 | -34.187395866212221 | -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 | 1.2e-09 | 3.4e+00 | -34.187395819688689 | -34.187395819092757 | 0 | -34.187395833842835 | -34.187395801750540 | -34.187395784081730 | -34.187395805677710 | -34.187395829094534 | -34.187395778916525 | -34.187395817790886 | -34.187395835932264 | -34.187395778808835 | -34.187395823926650 | -34.187395819799619 | -34.187395833845244 | -34.187395835832042 | -34.187395835106329 | -34.187395817865450 | -34.187395819092757 | -34.187395818765502 | -34.187395835881006 | -34.187395782490263 | -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 | 1.9e-15 | 1.0e+00 | -34.165775691654950 | -34.165775691654964 | 0 | -34.165775691654936 | -34.165775691654957 | -34.165775691654957 | -34.165775691654964 | -34.165775691654950 | -34.165775691654943 | -34.165775691654964 | -34.165775691655007 | -34.165775691655014 | -34.165775691655028 | -34.165775691655014 | -34.165775691655014 | -34.165775691655000 | -34.165775691654993 | -34.165775691654950 | -34.165775691654950 | -34.165775691654964 | -34.165775691655007 | -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 | 5.0e-15 | 2.0e+00 | -34.165775860241943 | -34.165775860241943 | 0 | -34.165775860241965 | -34.165775860241901 | -34.165775860241929 | -34.165775860241936 | -34.165775860241880 | -34.165775860241922 | -34.165775860241943 | -34.165775860242114 | -34.165775860241915 | -34.165775860242078 | -34.165775860242043 | -34.165775860242071 | -34.165775860242057 | -34.165775860241951 | -34.165775860241887 | -34.165775860241972 | -34.165775860241901 | -34.165775860241958 | -34.165775860241922 | -34.165775860241943 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | |
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-11 | 1.9e-15 | 1.0e+03 | -34.165775838192260 | -34.165775838192282 | 0 | -34.165775838192275 | -34.165775838192260 | -34.165775838192282 | -34.165775838192268 | -34.165775838192218 | -34.165775838192239 | -34.165775838192253 | -34.165775838192303 | -34.165775838192282 | -34.165775838192332 | -34.165775838192310 | -34.165775838192296 | -34.165775838192317 | -34.165775838192310 | -34.165775838192239 | -34.165775838192296 | -34.165775838192282 | -34.165775838192310 | -34.165775838192282 | -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 | -34.165775835825684 | 0 | -34.165775835825677 | -34.165775835825670 | -34.165775835825691 | -34.165775835825698 | -34.165775835825713 | -34.165775835825713 | -34.165775835825706 | -34.165775835825720 | -34.165775835825755 | -34.165775835825670 | -34.165775835825755 | -34.165775835825663 | -34.165775835825713 | -34.165775835825684 | -34.165775835825663 | -34.165775835825663 | -34.165775835825670 | -34.165775835825656 | -34.165775835825713 | -34.165775835825684 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp | |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | 2.3e-15 | 1.0e+00 | -34.165775670048319 | -34.165775670048305 | 0 | -34.165775670048298 | -34.165775670048284 | -34.165775670048298 | -34.165775670048255 | -34.165775670048319 | -34.165775670048276 | -34.165775670048255 | -34.165775670048362 | -34.165775670048248 | -34.165775670048369 | -34.165775670048305 | -34.165775670048376 | -34.165775670048284 | -34.165775670048319 | -34.165775670048319 | -34.165775670048291 | -34.165775670048291 | -34.165775670048383 | -34.165775670048319 | -34.165775670048362 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp | |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | 2.2e-15 | 1.0e+00 | -35.282422070543703 | -35.282422070543703 | 0 | -35.282422070543745 | -35.282422070543696 | -35.282422070543667 | -35.282422070543710 | -35.282422070543717 | -35.282422070543724 | -35.282422070543738 | -35.282422070543646 | -35.282422070543696 | -35.282422070543710 | -35.282422070543689 | -35.282422070543625 | -35.282422070543653 | -35.282422070543710 | -35.282422070543703 | -35.282422070543731 | -35.282422070543760 | -35.282422070543696 | -35.282422070543667 | -35.282422070543632 | Fist/regtest-opt/geo_opt_bfgs.inp | |
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 4.8e-15 | 2.0e+00 | -35.282422123859703 | -35.282422123859675 | 0 | -35.282422123859668 | -35.282422123859675 | -35.282422123859675 | -35.282422123859689 | -35.282422123859682 | -35.282422123859661 | -35.282422123859632 | -35.282422123859583 | -35.282422123859767 | -35.282422123859831 | -35.282422123859845 | -35.282422123859703 | -35.282422123859618 | -35.282422123859625 | -35.282422123859561 | -35.282422123859675 | -35.282422123859668 | -35.282422123859590 | -35.282422123859611 | -35.282422123859774 | Fist/regtest-opt/geo_opt_cg_2pnt.inp | |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-12 | 3.6e-15 | 1.0e+02 | -35.2824221258401 | -35.2824221258401 | 0 | -35.282422125840156 | -35.282422125840107 | -35.282422125840100 | -35.282422125840128 | -35.282422125840128 | -35.282422125840156 | -35.282422125840128 | -35.282422125839986 | -35.282422125840050 | -35.282422125839972 | -35.282422125840029 | -35.282422125840029 | -35.282422125840007 | -35.282422125840021 | -35.282422125840114 | -35.282422125840142 | -35.282422125840156 | -35.282422125840071 | -35.282422125840093 | -35.282422125840000 | Fist/regtest-opt/geo_opt_cg_fit.inp | |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | 4.8e-15 | 1.0e+00 | -35.282422125930793 | -35.282422125930736 | 0 | -35.282422125930701 | -35.282422125930715 | -35.282422125930694 | -35.282422125930736 | -35.282422125930729 | -35.282422125930701 | -35.282422125930736 | -35.282422125930836 | -35.282422125930850 | -35.282422125930829 | -35.282422125930907 | -35.282422125930907 | -35.282422125930815 | -35.282422125930829 | -35.282422125930694 | -35.282422125930722 | -35.282422125930772 | -35.282422125930871 | -35.282422125930694 | -35.282422125930857 | Fist/regtest-opt/geo_opt_cg_gold.inp | |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | 1.2e-15 | 1.0e+00 | -35.282422125160856 | -35.28242212516092 | 0 | -35.282422125160885 | -35.282422125160878 | -35.282422125160892 | -35.282422125160906 | -35.282422125160913 | -35.282422125160906 | -35.282422125160942 | -35.282422125160956 | -35.282422125160920 | -35.282422125160920 | -35.282422125160934 | -35.282422125160906 | -35.282422125160920 | -35.282422125160920 | -35.282422125160920 | -35.282422125160920 | -35.282422125160934 | -35.282422125160934 | -35.282422125160885 | -35.282422125160920 | Fist/regtest-opt/geo_opt_lbfgs.inp | |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | 5.2e-15 | 1.0e+06 | -136.663104867266583 | -136.66310486726624 | 0 | -136.663104867266242 | -136.663104867265957 | -136.663104867266753 | -136.663104867265929 | -136.663104867266128 | -136.663104867265730 | -136.663104867266298 | -136.663104867265730 | -136.663104867266469 | -136.663104867266412 | -136.663104867266355 | -136.663104867266128 | -136.663104867266753 | -136.663104867266668 | -136.663104867265844 | -136.663104867266384 | -136.663104867266583 | -136.663104867266242 | -136.663104867265531 | -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 | 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 | 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 | -0.264972264736E+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 | -0.264972264736E+01 | -0.264972264737E+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 | -0.710872118265617 | -0.710872118265618 | -0.710872118265617 | -0.710872118265617 | -0.710872118265618 | -0.710872118265617 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265616 | -0.710872118265617 | -0.710872118265617 | -0.710872118265617 | -0.710872118265616 | -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 | -0.252779471272457 | -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 | -0.252779471272457 | -0.252779471272459 | -0.252779471272457 | -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 | 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 | 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 | 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 | 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 | 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 | Fist/regtest-pol/flibe.inp | |
| Fist/regtest-pol/nacl_cg.inp | 11 | 6.0e-14 | 3.1e-14 | 2.0e+00 | -160.30385418395463 | -160.30385418395474 | 0 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954797 | -160.303854183954741 | -160.303854183949824 | -160.303854183949824 | -160.303854183949824 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183949881 | -160.303854183954741 | -160.303854183954741 | -160.303854183954741 | -160.303854183949824 | -160.303854183954797 | -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 | -160.303854183864075 | -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 | -160.303854183864075 | -160.303854183861290 | -160.303854183864075 | -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 | 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 | 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 | 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 | 20978908949.261909 | 20978908949.2619 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261906 | 20978908949.261909 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261906 | 20978908949.261909 | 20978908949.261909 | 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 | 21229174127.2382 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238155 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238159 | 21229174127.238155 | 21229174127.238155 | 21229174127.238155 | 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 | 21561533688.6407 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640671 | 21561533688.640675 | 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 | 21304439095.7777 | 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 | 21455488291.4507 | 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 | 1910924.89494384 | 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 | 1910924.8949438382 | 1910924.8949438259 | 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 | 272584373.292413 | 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 | 272584373.29241335 | 272584373.29241341 | 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 | 272584373.292413 | 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 | 272584373.29241335 | 272584373.29241341 | 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 | 272584373.292413 | 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 | 272584373.29241335 | 272584373.29241341 | 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 | 272584373.292413 | 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 | 272584373.29241335 | 272584373.29241341 | 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 | 272584373.292413 | 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 | 272584373.29241335 | 272584373.29241341 | 272584373.29241335 | 272584373.29241335 | LIBTEST/dbcsr_types_05.inp | |
| LIBTEST/grid_ref_backend_nonortho.inp | 1 | 5.0e-13 | 2.9e-13 | 1.7e+00 | -18.04976254476928 | -18.04976254477414 | 0 | -18.04976254477365 | -18.04976254477143 | -18.04976254477582 | -18.04976254477479 | -18.04976254477256 | -18.04976254477319 | -18.04976254477360 | -18.04976254477480 | -18.04976254477435 | -18.04976254477504 | -18.04976254477507 | -18.04976254477414 | -18.04976254477305 | -18.04976254477409 | -18.04976254477445 | -18.04976254477362 | -18.04976254477454 | -18.04976254477478 | -18.04976254476884 | -18.04976254477310 | LIBTEST/grid_ref_backend_nonortho.inp | |
| LIBTEST/grid_ref_backend_ortho.inp | 1 | 2.0e-14 | 8.4e-16 | 2.0e+00 | -21.04944231395059 | -21.049442313950369 | 0 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395035 | -21.04944231395036 | -21.04944231395036 | -21.04944231395037 | -21.04944231395037 | -21.04944231395036 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395036 | -21.04944231395035 | -21.04944231395036 | -21.04944231395036 | LIBTEST/grid_ref_backend_ortho.inp | |
| LIBTEST/grid_validate_nonortho.inp | 1 | 5.0e-13 | 2.8e-13 | 1.8e+00 | -18.04976254476928 | -18.049762544773881 | 0 | -18.04976254477365 | -18.04976254477145 | -18.04976254477582 | -18.04976254477388 | -18.04976254477259 | -18.04976254477319 | -18.04976254477527 | -18.04976254477480 | -18.04976254477439 | -18.04976254477504 | -18.04976254477504 | -18.04976254477425 | -18.04976254476880 | -18.04976254477410 | -18.04976254477386 | -18.04976254477361 | -18.04976254477364 | -18.04976254477478 | -18.04976254476884 | -18.04976254477310 | LIBTEST/grid_validate_nonortho.inp | |
| LIBTEST/grid_validate_ortho.inp | 1 | 2.0e-14 | 8.4e-16 | 2.0e+00 | -21.04944231395059 | -21.049442313950369 | 0 | -21.04944231395036 | -21.04944231395036 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395035 | -21.04944231395037 | -21.04944231395036 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395037 | -21.04944231395036 | -21.04944231395038 | -21.04944231395037 | -21.04944231395036 | -21.04944231395035 | -21.04944231395036 | -21.04944231395036 | LIBTEST/grid_validate_ortho.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 | 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 | 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 | 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 | MC/regtest/MC_QS.inp | |
| MC/regtest/MC_QS_cluster.inp | 1 | 1.0e-10 | 2.3e-15 | 1.0e+04 | -123.507143733373496 | -123.50714373283114 | 0 | -123.50714373283117 | -123.50714373283142 | -123.50714373283117 | -123.50714373283139 | -123.50714373283142 | -123.50714373283111 | -123.50714373283105 | -123.50714373283120 | -123.50714373283114 | -123.50714373283108 | -123.50714373283111 | -123.50714373283105 | -123.50714373283112 | -123.50714373283110 | -123.50714373283094 | -123.50714373283115 | -123.50714373283114 | -123.50714373283122 | -123.50714373283112 | -123.50714373283114 | 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 | 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 | 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 | 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 | 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 | MC/regtest/virial.inp | |
| NEB/regtest-1/2gly_B-NEB.inp | 10 | 3.0e-11 | 1.1e-11 | 2.7e+00 | -0.25722568775297999 | -0.25722568775242999 | 0 | -0.25722568775308 | -0.25722568775182 | -0.25722568775135 | -0.25722568774981 | -0.25722568774982 | -0.25722568775511 | -0.25722568775309 | -0.25722568775511 | -0.25722568774960 | -0.25722568775480 | -0.25722568775243 | -0.25722568775009 | -0.25722568775374 | -0.25722568775114 | -0.25722568775013 | -0.25722568775310 | -0.25722568775309 | -0.25722568775253 | -0.25722568775334 | -0.25722568775068 | NEB/regtest-1/2gly_B-NEB.inp | |
| NEB/regtest-1/2gly_CI-NEB.inp | 10 | 5.0e-12 | 1.7e-12 | 2.9e+00 | -0.18925537289823 | -0.18925537289845001 | 0 | -0.18925537289822 | -0.18925537289878 | -0.18925537289845 | -0.18925537289845 | -0.18925537289844 | -0.18925537289845 | -0.18925537289846 | -0.18925537289845 | -0.18925537289846 | -0.18925537289865 | -0.18925537289846 | -0.18925537289845 | -0.18925537289845 | -0.18925537289845 | -0.18925537289844 | -0.18925537289845 | -0.18925537289846 | -0.18925537289846 | -0.18925537289847 | -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 | 49.324084228912803 | 0 | 49.27319370383622 | 49.32408422891280 | 49.32408422891080 | 49.27319370383391 | 49.27319370383391 | 49.32408422891449 | 49.27319370383506 | 49.32408422891449 | 49.27319370383506 | 49.32408422891431 | 49.32408422891560 | 49.32408422891560 | 49.32408422891560 | 49.32408422891560 | 49.32408422891158 | 49.27319370383506 | 49.27319370383506 | 49.32408422891447 | 49.27319370383144 | 49.32408422891413 | NEB/regtest-1/2gly_EB-NEB.inp | |
| NEB/regtest-1/2gly_IT-NEB.inp | 10 | 7.0e-12 | 1.2e-12 | 5.6e+00 | 0.38518828458623 | 0.38518828458658 | 0 | 0.38518828458623 | 0.38518828458706 | 0.38518828458658 | 0.38518828458659 | 0.38518828458659 | 0.38518828458659 | 0.38518828458658 | 0.38518828458659 | 0.38518828458658 | 0.38518828458693 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 0.38518828458658 | NEB/regtest-1/2gly_IT-NEB.inp | |
| NEB/regtest-2/2gly_DIIS-DNEB.inp | 10 | 8.0e-12 | 1.7e-12 | 4.6e+00 | -1.9198933736066299 | -1.91989337360658 | 0 | -1.91989337360663 | -1.91989337360662 | -1.91989337360664 | -1.91989337360566 | -1.91989337360566 | -1.91989337360982 | -1.91989337360657 | -1.91989337360982 | -1.91989337360658 | -1.91989337360428 | -1.91989337360325 | -1.91989337360324 | -1.91989337360326 | -1.91989337360326 | -1.91989337360665 | -1.91989337360659 | -1.91989337360657 | -1.91989337360982 | -1.91989337360661 | -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 | -2.6272600252110498 | 0 | -2.62726002521108 | -2.62726002521104 | -2.62726002521098 | -2.62726002521099 | -2.62726002521102 | -2.62726002520184 | -2.62726002521106 | -2.62726002520184 | -2.62726002521105 | -2.62726002522034 | -2.62726002522033 | -2.62726002522032 | -2.62726002522030 | -2.62726002522030 | -2.62726002521105 | -2.62726002521101 | -2.62726002521104 | -2.62726002520182 | -2.62726002521105 | -2.62726002521114 | NEB/regtest-2/2gly_DIIS-NEB.inp | |
| NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | 10 | 2.0e-10 | 2.1e-11 | 9.4e+00 | -1.27851383602517 | -1.27851383604438 | 0 | -1.27851383602517 | -1.27851383607154 | -1.27851383604438 | -1.27851383604486 | -1.27851383604486 | -1.27851383604437 | -1.27851383604438 | -1.27851383604437 | -1.27851383604438 | -1.27851383606358 | -1.27851383604438 | -1.27851383604438 | -1.27851383604438 | -1.27851383604438 | -1.27851383604437 | -1.27851383604438 | -1.27851383604438 | -1.27851383604437 | -1.27851383604388 | -1.27851383604438 | NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | |
| NEB/regtest-2/2gly_DIIS-SD-2.inp | 10 | 1.0e-08 | 4.0e-09 | 2.5e+00 | -1.0649077579087201 | -1.0649077579086601 | 0 | -1.06490775819531 | -1.06490775762238 | -1.06490775790874 | -1.06490775790862 | -1.06490775790854 | -1.06490775790866 | -1.06490775360936 | -1.06490775790866 | -1.06490775360943 | -1.06490775750375 | -1.06490775790862 | -1.06490775790867 | -1.06490775790866 | -1.06490775790867 | -1.06490775486853 | -1.06490775360933 | -1.06490775360930 | -1.06490775790882 | -1.06490775790866 | -1.06490775790871 | NEB/regtest-2/2gly_DIIS-SD-2.inp | |
| NEB/regtest-2/2gly_DIIS-SD-NEB.inp | 10 | 5.0e-10 | 1.2e-10 | 4.0e+00 | -0.92697352461672 | -0.92697352460280003 | 0 | -0.92697352461673 | -0.92697352458878 | -0.92697352460280 | -0.92697352460281 | -0.92697352460280 | -0.92697352460279 | -0.92697352471837 | -0.92697352460279 | -0.92697352471838 | -0.92697352458296 | -0.92697352460278 | -0.92697352460278 | -0.92697352460278 | -0.92697352460278 | -0.92697352468452 | -0.92697352471837 | -0.92697352471837 | -0.92697352460276 | -0.92697352460281 | -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 | 1.75820641299356 | 0 | 1.75820641299271 | 1.75820641299294 | 1.75820641299356 | 1.75820641299356 | 1.75820641299356 | 1.75820641299369 | 1.75820641299356 | 1.75820641299369 | 1.75820641299356 | 1.75820641299357 | 1.75820641299428 | 1.75820641299428 | 1.75820641299428 | 1.75820641299428 | 1.75820641299316 | 1.75820641299356 | 1.75820641299356 | 1.75820641299369 | 1.75820641299357 | 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 | 0.38518828458707 | 0.38518828458658 | 0.38518828458659 | 0.38518828458659 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458692 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458658 | 0.38518828458659 | 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 | -0.25218198664269 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664280 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -0.25218198664306 | -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 | 4.6e-10 | 1.1e+03 | -1.79824935465504 | -1.79824935455892 | 0 | -1.79824935535028 | -1.79824935501281 | -1.79824935455892 | -1.79824935525759 | -1.79824935538388 | -1.79824935493042 | -1.79824935430708 | -1.79824935492524 | -1.79824935393581 | -1.79824935409848 | -1.79824935465429 | -1.79824935400184 | -1.79824935526599 | -1.79824935414999 | -1.79824935388981 | -1.79824935520322 | -1.79824935439378 | -1.79824935523049 | -1.79824935433849 | -1.79824935430577 | NEB/regtest-4/2gly_IT-NEB-CV-res.inp | |
| NEB/regtest-4/2gly_IT-NEB-CV.inp | 10 | 1.0e-06 | 1.4e-10 | 7.0e+03 | -1.7874528752835901 | -1.78745287524476 | 0 | -1.78745287548426 | -1.78745287540763 | -1.78745287528359 | -1.78745287543266 | -1.78745287548310 | -1.78745287537804 | -1.78745287521262 | -1.78745287524476 | -1.78745287499119 | -1.78745287503794 | -1.78745287517418 | -1.78745287501990 | -1.78745287533089 | -1.78745287505572 | -1.78745287511714 | -1.78745287543659 | -1.78745287524270 | -1.78745287532426 | -1.78745287521748 | -1.78745287509865 | NEB/regtest-4/2gly_IT-NEB-CV.inp | |
| NEB/regtest-4/NEB-MIXED.inp | 10 | 8.0e-14 | 7.7e-15 | 8.0e+00 | -25.757218922609201 | -25.75721892260902 | 0 | -25.75721892260902 | -25.75721892260898 | -25.75721892260900 | -25.75721892260901 | -25.75721892260902 | -25.75721892260921 | -25.75721892260902 | -25.75721892260921 | -25.75721892260902 | -25.75721892260901 | -25.75721892260900 | -25.75721892260911 | -25.75721892260904 | -25.75721892260898 | -25.75721892260902 | -25.75721892260903 | -25.75721892260899 | -25.75721892260920 | -25.75721892260922 | -25.75721892260920 | NEB/regtest-4/NEB-MIXED.inp | |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp | 10 | 5.0e-06 | 2.2e-06 | 2.3e+00 | -462.84445967163998 | -462.84484896011134 | 0 | -462.84446776266878 | -462.84408767280053 | -462.84384365142483 | -462.84543754466642 | -462.84507563195820 | -462.84464286960116 | -462.84484896011134 | -462.84464286960116 | -462.84496564277453 | -462.84525974357462 | -462.84531309475284 | -462.84522099455921 | -462.84520111997494 | -462.84554579356842 | -462.84457692683577 | -462.84520075983693 | -462.84463321457076 | -462.84444346893628 | -462.84441041072540 | -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 | 4.7e-12 | 2.1e+00 | -462.84379294835571 | -462.84379294882041 | 0 | -462.84379294837584 | -462.84379294736385 | -462.84379294666536 | -462.84379295074331 | -462.84379294988361 | -462.84379294882041 | -462.84379294933217 | -462.84379294882041 | -462.84379294961832 | -462.84379295032028 | -462.84379295044721 | -462.84379295022683 | -462.84379295017976 | -462.84379295099961 | -462.84379294865494 | -462.84379295017908 | -462.84379294879602 | -462.84379294831325 | -462.84379294822901 | -462.84379294831734 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp | |
| NNP/regtest-1/H2O-64_C-NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124235844E+04 | 3751.2423584399999 | 0 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | 0.375124235844E+04 | NNP/regtest-1/H2O-64_C-NNP_MD.inp | |
| NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124232248E+04 | 3751.24232248 | 0 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | 0.375124232248E+04 | NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp | |
| NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124124406E+04 | 3751.2412440600001 | 0 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | 0.375124124406E+04 | NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp | |
| NNP/regtest-1/H2O-64_NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124218267E+04 | 3751.2421826700001 | 0 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | 0.375124218267E+04 | NNP/regtest-1/H2O-64_NNP_MD.inp | |
| NNP/regtest-1/H2O_C-NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.586488095231E+02 | 58.648809523099999 | 0 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | 0.586488095231E+02 | NNP/regtest-1/H2O_C-NNP_MD.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 | 2.8127812079331805E-003 | 2.812781207933180E-003 | 2.8127812079331805E-003 | 2.8127812079331740E-003 | 2.8127812079331740E-003 | 2.8127812079331727E-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 | 2.8127812079331740E-003 | 2.8127812079331727E-003 | 2.8127812079331727E-003 | 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 | 9.752748812453808E-003 | 9.7527488124538424E-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 | 9.7527488124538198E-003 | Pimd/regtest-1/h2o_pint_constraints_nose.inp | |
| Pimd/regtest-1/h2o_pint_exact_harm.inp | 9 | 3.0e-14 | 6.4e-15 | 3.0e+00 | 2.8542777100474888E-003 | 0.0028542777100474962 | 0 | 2.8542777100474866E-003 | 2.854277710047489E-003 | 2.8542777100474866E-003 | 2.8542777100474962E-003 | 2.8542777100474962E-003 | 2.8542777100474888E-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 | 2.8542777100474962E-003 | 2.8542777100474888E-003 | 2.8542777100474888E-003 | 2.8542777100474962E-003 | Pimd/regtest-1/h2o_pint_exact_harm.inp | |
| Pimd/regtest-1/h2o_pint_fist_nose.inp | 9 | 2.0e-14 | 6.3e-15 | 2.0e+00 | 1.0721132870718006E-002 | 0.010721132870718077 | 0 | 1.0721132870718009E-002 | 1.072113287071807E-002 | 1.0721132870718009E-002 | 1.0721132870718070E-002 | 1.0721132870718077E-002 | 1.0721132870718063E-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 | 1.0721132870718041E-002 | 1.0721132870718077E-002 | 1.0721132870718077E-002 | 1.0721132870718056E-002 | 1.0721132870718063E-002 | 1.0721132870718077E-002 | Pimd/regtest-1/h2o_pint_fist_nose.inp | |
| Pimd/regtest-1/h2o_pint_fist_nose_restart.inp | 9 | 2.0e-14 | 5.2e-15 | 2.0e+00 | 1.0723685835629522E-002 | 0.010723685835629521 | 0 | 1.0723685835629493E-002 | 1.072368583562948E-002 | 1.0723685835629493E-002 | 1.0723685835629529E-002 | 1.0723685835629529E-002 | 1.0723685835629521E-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 | 1.0723685835629465E-002 | 1.0723685835629529E-002 | 1.0723685835629529E-002 | 1.0723685835629521E-002 | 1.0723685835629521E-002 | 1.0723685835629529E-002 | Pimd/regtest-1/h2o_pint_fist_nose_restart.inp | |
| Pimd/regtest-1/h2o_pint_qs_nose.inp | 9 | 1.0e-14 | 4.6e-15 | 1.0e+00 | -17.129537082566628 | -17.129537082566621 | 0 | -17.129537082566628 | -17.1295370825667 | -17.129537082566589 | -17.129537082566639 | -17.129537082566667 | -17.129537082566628 | -17.129537082566603 | -17.129537082566621 | -17.129537082566575 | -17.129537082566596 | -17.129537082566561 | -17.129537082566568 | -17.129537082566603 | -17.129537082566639 | -17.129537082566628 | -17.129537082566639 | -17.129537082566596 | -17.129537082566589 | -17.129537082566660 | -17.129537082566596 | Pimd/regtest-1/h2o_pint_qs_nose.inp | |
| Pimd/regtest-1/h2o_pint_qs_nose_restart.inp | 9 | 2.0e-09 | 6.6e-12 | 3.0e+02 | -17.1295368929579 | -17.129536882732651 | 0 | -17.129536882732651 | -17.1295368827327 | -17.129536882732651 | -17.129536882732708 | -17.129536882732680 | -17.129536882732680 | -17.129536882732712 | -17.129536882619846 | -17.129536882619856 | -17.129536882619888 | -17.129536882619874 | -17.129536882619849 | -17.129536882619853 | -17.129536882619835 | -17.129536882732705 | -17.129536882732594 | -17.129536882732697 | -17.129536882619817 | -17.129536882732687 | -17.129536882619867 | Pimd/regtest-1/h2o_pint_qs_nose_restart.inp | |
| Pimd/regtest-1/h2o_pint_qs_nve.inp | 9 | 1.0e-14 | 4.4e-15 | 1.0e+00 | -17.137404051037059 | -17.137404051037048 | 0 | -17.137404051037048 | -17.1374040510371 | -17.137404051037009 | -17.137404051037045 | -17.137404051037088 | -17.137404051037052 | -17.137404051037073 | -17.137404051037066 | -17.137404051037045 | -17.137404051037016 | -17.137404051037056 | -17.137404051037031 | -17.137404051037123 | -17.137404051036995 | -17.137404051037048 | -17.137404051037041 | -17.137404051037016 | -17.137404051037080 | -17.137404051036988 | -17.137404051037098 | 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 | 1.150348772527786E-002 | 1.1503487725277851E-002 | 1.1503487725277858E-002 | 1.1503487725277858E-002 | 1.1503487725277883E-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 | 1.1503487725277858E-002 | 1.1503487725277883E-002 | 1.1503487725277883E-002 | 1.1503487725277858E-002 | Pimd/regtest-1/h2o_pint_rpmd.inp | |
| Pimd/regtest-1/he32_only.inp | 40 | 2.0e-14 | 1.3e-14 | 1.5e+00 | -2.1415575929544138E-005 | -2.1415575929544179e-05 | 0 | -2.1415575929544138E-005 | -2.141557592954389E-005 | -2.1415575929544138E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544192E-005 | -2.1415575929544158E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544185E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544158E-005 | -2.1415575929544138E-005 | -2.1415575929544179E-005 | Pimd/regtest-1/he32_only.inp | |
| Pimd/regtest-1/he32_only_restart.inp | 40 | 2.0e-13 | 1.2e-13 | 1.7e+00 | -1.4377236656991897E-005 | -1.4377236656991897e-05 | 0 | -1.4377236656991880E-005 | -1.437723665699362E-005 | -1.4377236656991880E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991888E-005 | -1.4377236656991897E-005 | -1.4377236656991888E-005 | -1.4377236656991897E-005 | -1.4377236656991897E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991926E-005 | -1.4377236656991902E-005 | -1.4377236656991897E-005 | -1.4377236656991897E-005 | -1.4377236656991897E-005 | -1.4377236656991888E-005 | -1.4377236656991880E-005 | -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 | 1.070816683083071E-003 | 1.0708166830830596E-003 | 1.0708166830830544E-003 | 1.0708166830830544E-003 | 1.0708166830830854E-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 | 1.0708166830830544E-003 | 1.0708166830830854E-003 | 1.0708166830830854E-003 | 1.0708166830830544E-003 | Pimd/regtest-1/water-in-helium-lastforce.inp | |
| Pimd/regtest-1/water-in-helium-restart.inp | 9 | 1.0e-13 | 2.8e-14 | 3.5e+00 | 1.0716120146125518E-003 | 0.0010716120146125447 | 0 | 1.0716120146125410E-003 | 1.071612014612575E-003 | 1.0716120146125410E-003 | 1.0716120146125447E-003 | 1.0716120146125447E-003 | 1.0716120146125484E-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 | 1.0716120146125447E-003 | 1.0716120146125484E-003 | 1.0716120146125484E-003 | 1.0716120146125447E-003 | Pimd/regtest-1/water-in-helium-restart.inp | |
| Pimd/regtest-1/water-in-helium.inp | 9 | 7.0e-14 | 1.6e-14 | 4.3e+00 | 1.0717546824070511E-003 | 0.0010717546824070656 | 0 | 1.0717546824070623E-003 | 1.071754682407083E-003 | 1.0717546824070623E-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 | 1.0717546824070656E-003 | Pimd/regtest-1/water-in-helium.inp | |
| Pimd/regtest-2/centroid_velocity_init.inp | 9 | 1.0e-14 | 6.7e-16 | 1.0e+00 | 0.32999751991202331 | 0.3299975199120232 | 0 | 0.32999751991202331 | 0.329997519912023 | 0.32999751991202331 | 0.32999751991202314 | 0.32999751991202314 | 0.32999751991202325 | 0.32999751991202320 | 0.32999751991202325 | 0.32999751991202320 | 0.32999751991202314 | 0.32999751991202314 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202309 | 0.32999751991202320 | 0.32999751991202320 | 0.32999751991202325 | 0.32999751991202325 | 0.32999751991202314 | Pimd/regtest-2/centroid_velocity_init.inp | |
| Pimd/regtest-2/he32_density.inp | 40 | 2.0e-14 | 1.3e-14 | 1.5e+00 | -2.1415575929544138E-005 | -2.1415575929544179e-05 | 0 | -2.1415575929544138E-005 | -2.141557592954389E-005 | -2.1415575929544138E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544158E-005 | -2.1415575929544192E-005 | -2.1415575929544158E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544179E-005 | -2.1415575929544185E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544192E-005 | -2.1415575929544158E-005 | -2.1415575929544138E-005 | -2.1415575929544179E-005 | Pimd/regtest-2/he32_density.inp | |
| Pimd/regtest-2/he32_only_worm.inp | 40 | 1.0e-11 | 6.6e-16 | 1.0e+03 | 3.2848032583585659E-004 | 0.00032848032583585626 | 0 | 3.2848032583585626E-004 | 3.284803258358565E-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 | 3.2848032583585626E-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 | 3.2848032583585626E-004 | Pimd/regtest-2/he32_only_worm.inp | |
| Pimd/regtest-2/he32_only_worm_restart.inp | 40 | 1.0e-11 | 1.7e-16 | 1.0e+03 | 3.1056893819001927E-004 | 0.00031056893819001905 | 0 | 3.1056893819001900E-004 | 3.105689381900191E-004 | 3.1056893819001900E-004 | 3.1056893819001905E-004 | 3.1056893819001905E-004 | 3.1056893819001900E-004 | 3.1056893819001905E-004 | 3.1056893819001900E-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 | 3.1056893819001900E-004 | 3.1056893819001905E-004 | Pimd/regtest-2/he32_only_worm_restart.inp | |
| Pimd/regtest-2/w512_pint_gle.inp | 9 | 3.0e-13 | 4.7e-14 | 6.4e+00 | -3.5646497002020765 | -3.5646497002021662 | 0 | -3.5646497002022692 | -3.56464970020227 | -3.5646497002021555 | -3.5646497002022657 | -3.5646497002022657 | -3.5646497002020938 | -3.5646497002021662 | -3.5646497002020938 | -3.5646497002021733 | -3.5646497002021449 | -3.5646497002022088 | -3.5646497002021773 | -3.5646497002021493 | -3.5646497002020001 | -3.5646497002021849 | -3.5646497002022515 | -3.5646497002022444 | -3.5646497002020956 | -3.5646497002020774 | -3.5646497002020596 | Pimd/regtest-2/w512_pint_gle.inp | |
| Pimd/regtest-2/w512_pint_nose.inp | 9 | 8.0e-14 | 1.8e-14 | 4.5e+00 | 9.5780711530210407 | 9.5780711530210212 | 0 | 9.5780711530208507 | 9.57807115302093 | 9.5780711530210567 | 9.5780711530209430 | 9.5780711530209004 | 9.5780711530210212 | 9.5780711530210212 | 9.5780711530210212 | 9.5780711530209519 | 9.5780711530210443 | 9.5780711530210372 | 9.5780711530208826 | 9.5780711530208613 | 9.5780711530210603 | 9.5780711530209572 | 9.5780711530209093 | 9.5780711530209164 | 9.5780711530210212 | 9.5780711530210212 | 9.5780711530210425 | Pimd/regtest-2/w512_pint_nose.inp | |
| Pimd/regtest-2/w512_pint_piglet.inp | 9 | 1.0e-11 | 9.3e-15 | 1.0e+03 | 218.99114652708764 | 218.99114652708704 | 0 | 218.99114652708769 | 218.991146527087 | 218.99114652708820 | 218.99114652708630 | 218.99114652708653 | 218.99114652708553 | 218.99114652708775 | 218.99114652708553 | 218.99114652708704 | 218.99114652708732 | 218.99114652708676 | 218.99114652708809 | 218.99114652708653 | 218.99114652708670 | 218.99114652708738 | 218.99114652708715 | 218.99114652708744 | 218.99114652708553 | 218.99114652708909 | 218.99114652708823 | Pimd/regtest-2/w512_pint_piglet.inp | |
| Pimd/regtest-2/w512_pint_pile.inp | 9 | 3.0e-12 | 1.8e-13 | 1.7e+01 | 3.1079980573539614 | 3.1079980573536399 | 0 | 3.1079980573535368 | 3.10799805735364 | 3.1079980573539494 | 3.1079980573535360 | 3.1079980573534645 | 3.1079980573539614 | 3.1079980573533654 | 3.1079980573539614 | 3.1079980573537918 | 3.1079980573533654 | 3.1079980573536918 | 3.1079980573535781 | 3.1079980573535355 | 3.1079980573530808 | 3.1079980573536599 | 3.1079980573535781 | 3.1079980573535217 | 3.1079980573539574 | 3.1079980573539614 | 3.1079980573539192 | Pimd/regtest-2/w512_pint_pile.inp | |
| Pimd/regtest-2/w512_pint_qtb_fp0.inp | 9 | 3.0e-12 | 1.4e-13 | 2.1e+01 | 3.1097152626523572 | 3.1097152626525926 | 0 | 3.1097152626528040 | 3.10971526265261 | 3.1097152626525624 | 3.1097152626528763 | 3.1097152626528479 | 3.1097152626523572 | 3.1097152626521516 | 3.1097152626523572 | 3.1097152626527200 | 3.1097152626527489 | 3.1097152626528475 | 3.1097152626529043 | 3.1097152626525926 | 3.1097152626523217 | 3.1097152626525633 | 3.1097152626527911 | 3.1097152626522084 | 3.1097152626523497 | 3.1097152626523572 | 3.1097152626523363 | Pimd/regtest-2/w512_pint_qtb_fp0.inp | |
| Pimd/regtest-2/w512_pint_qtb_fp1-1.restart | 9 | 4.0e-10 | 1.3e-11 | 3.1e+01 | 8.5170440538048666 | 8.5170440538050727 | 0 | 8.5170440538049377 | 8.51704405391494 | 8.5170440538052929 | 8.5170440538052112 | 8.5170440538051899 | 8.5170440538047920 | 8.5170440538050727 | 8.5170440538048666 | 8.5170440538048169 | 8.5170440538051153 | 8.5170440538046748 | 8.5170440538047458 | 8.5170440538051864 | 8.5170440538051579 | 8.5170440538051473 | 8.5170440538051153 | 8.5170440538052006 | 8.5170440538048879 | 8.5170440538047920 | 8.5170440538048844 | Pimd/regtest-2/w512_pint_qtb_fp1-1.restart | |
| Pimd/regtest-2/w512_pint_qtb_fp1.inp | 9 | 3.0e-11 | 2.8e-13 | 1.1e+02 | 3.1102704018032394 | 3.1102704018035432 | 0 | 3.1102704018031293 | 3.11027040180441 | 3.1102704018035690 | 3.1102704018035432 | 3.1102704018036054 | 3.1102704018032385 | 3.1102704018031160 | 3.1102704018032385 | 3.1102704018037981 | 3.1102704018033283 | 3.1102704018038976 | 3.1102704018037555 | 3.1102704018039544 | 3.1102704018030298 | 3.1102704018035379 | 3.1102704018039971 | 3.1102704018036560 | 3.1102704018032412 | 3.1102704018032385 | 3.1102704018032439 | Pimd/regtest-2/w512_pint_qtb_fp1.inp | |
| Pimd/regtest-2/water-in-helium-striding.inp | 9 | 1.0e-11 | 8.1e-15 | 1.0e+03 | 9.2149634888323367E-002 | 0.092149634888322951 | 0 | 9.2149634888323062E-002 | 9.214963488832284E-002 | 9.2149634888323062E-002 | 9.2149634888322743E-002 | 9.2149634888322743E-002 | 9.2149634888322771E-002 | 9.2149634888322951E-002 | 9.2149634888322771E-002 | 9.2149634888322951E-002 | 9.2149634888322535E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888323700E-002 | 9.2149634888322396E-002 | 9.2149634888322951E-002 | 9.2149634888322951E-002 | 9.2149634888322771E-002 | 9.2149634888323367E-002 | 9.2149634888323700E-002 | Pimd/regtest-2/water-in-helium-striding.inp | |
| Pimd/regtest-2/water-in-helium-worm.inp | 9 | 1.0e-11 | 2.3e-13 | 4.3e+01 | -4.2435303435780906E-004 | -0.00042435303435776743 | 0 | -4.2435303435783866E-004 | -4.243530343578650E-004 | -4.2435303435783866E-004 | -4.2435303435776743E-004 | -4.2435303435776743E-004 | -4.2435303435780906E-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 | -4.2435303435776743E-004 | -4.2435303435780906E-004 | -4.2435303435780906E-004 | -4.2435303435776743E-004 | Pimd/regtest-2/water-in-helium-worm.inp | |
| Pimd/regtest-2/water-micro-helium-therminit.inp | 9 | 1.0e-13 | 2.2e-14 | 4.5e+00 | 1.0713749938279485E-003 | 0.0010713749938279322 | 0 | 1.0713749938279483E-003 | 1.071374993827956E-003 | 1.0713749938279483E-003 | 1.0713749938279322E-003 | 1.0713749938279322E-003 | 1.0713749938279218E-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 | 1.0713749938279322E-003 | 1.0713749938279218E-003 | 1.0713749938279218E-003 | 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 | 7.2e+00 | 1.0713489620190466E-003 | 0.0010713489620190631 | 0 | 1.0713489620190581E-003 | 1.071348962019067E-003 | 1.0713489620190581E-003 | 1.0713489620190631E-003 | 1.0713489620190631E-003 | 1.0713489620190562E-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 | 1.0713489620190631E-003 | 1.0713489620190562E-003 | 1.0713489620190562E-003 | 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 | 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 | -4.07355023693330 | -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 | -4.10500910796088 | -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 | -4.10500910796088 | -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 | 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 | 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 | -4.07355023693330 | -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 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261567 | -4.10169797261566 | -4.10169797261566 | -4.10169797261567 | QMMM/DFTB/regtest/wdimmc_nonscc.inp | |
| QMMM/DFTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 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 | -4.07060757309577 | -4.07060757309577 | -4.07060757309577 | QMMM/DFTB/regtest/wdimmc_scc.inp | |
| QMMM/QS/regtest-1/Ar-qmmm.inp | 1 | 3.0e-11 | 4.4e-12 | 6.8e+00 | -5.23877205327694 | -5.23877205314664 | 0 | -5.23877205314774 | -5.23877205315455 | -5.23877205314660 | -5.23877205315650 | -5.23877205316973 | -5.23877205314649 | -5.23877205314664 | -5.23877205314711 | -5.23877205314649 | -5.23877205314649 | -5.23877205314622 | -5.23877205314702 | -5.23877205314622 | -5.23877205314659 | -5.23877205314602 | -5.23877205314664 | -5.23877205314664 | -5.23877205314863 | -5.23877205314608 | -5.23877205314686 | QMMM/QS/regtest-1/Ar-qmmm.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 1 | 2.0e-13 | 6.6e-15 | 2.0e+01 | -16.70851092184132 | -16.708510921842741 | 0 | -16.70851092184273 | -16.70851092184284 | -16.70851092184274 | -16.70851092184285 | -16.70851092184285 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184274 | -16.70851092184273 | -16.70851092184274 | QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp | 1 | 2.0e-13 | 2.4e-14 | 8.3e+00 | -16.76034008277382 | -16.760340082777141 | 0 | -16.76034008277713 | -16.76034008277680 | -16.76034008277714 | -16.76034008277674 | -16.76034008277674 | -16.76034008277712 | -16.76034008277715 | -16.76034008277714 | -16.76034008277714 | -16.76034008277715 | -16.76034008277714 | -16.76034008277715 | -16.76034008277714 | -16.76034008277711 | -16.76034008277714 | -16.76034008277714 | -16.76034008277715 | -16.76034008277713 | -16.76034008277713 | -16.76034008277714 | 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 | QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | 1 | 3.0e-13 | 2.9e-14 | 1.0e+01 | -16.85836829399367 | -16.85836829399485 | 0 | -16.85836829399436 | -16.85836829399484 | -16.85836829399485 | -16.85836829399519 | -16.85836829399529 | -16.85836829399436 | -16.85836829399485 | -16.85836829399485 | -16.85836829399485 | -16.85836829399436 | -16.85836829399436 | -16.85836829399436 | -16.85836829399485 | -16.85836829399436 | -16.85836829399485 | -16.85836829399485 | -16.85836829399485 | -16.85836829399473 | -16.85836829399485 | -16.85836829399496 | QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 1 | 9.0e-13 | 2.1e-13 | 4.3e+00 | -16.67363982385439 | -16.673639823852159 | 0 | -16.67363982385216 | -16.67363982384866 | -16.67363982385216 | -16.67363982384867 | -16.67363982384867 | -16.67363982385216 | -16.67363982385215 | -16.67363982385216 | -16.67363982385215 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385216 | -16.67363982385215 | -16.67363982385216 | -16.67363982385215 | 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 | QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp | 7 | 6.0e-12 | 1.2e-11 | 5.1e-01 | -17.1591059585 | -17.159105958600001 | 3 | -17.1591059586 | -17.1591059584 | -17.1591059586 | -17.1591059584 | -17.1591059584 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | -17.1591059586 | 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 | 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 | QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | 7 | 6.0e-12 | 5.7e-12 | 1.0e+00 | -17.4328106395 | -17.4328106396 | 0 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106396 | -17.4328106396 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106395 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106395 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106396 | QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp | 7 | 6.0e-12 | 5.7e-12 | 1.0e+00 | -17.4328106395 | -17.4328106396 | 0 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106396 | -17.4328106396 | -17.4328106395 | -17.4328106395 | -17.4328106396 | -17.4328106395 | -17.4328106395 | -17.4328106395 | -17.4328106396 | -17.4328106395 | -17.4328106396 | -17.4328106395 | -17.4328106395 | -17.4328106396 | -17.4328106396 | -17.4328106396 | -17.4328106396 | QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | 1 | 2.0e-13 | 1.4e-13 | 1.4e+00 | -16.86188849951898 | -16.86188849952044 | 0 | -16.86188849951836 | -16.86188849952044 | -16.86188849952111 | -16.86188849952032 | -16.86188849952002 | -16.86188849952111 | -16.86188849951837 | -16.86188849952111 | -16.86188849952111 | -16.86188849952111 | -16.86188849952111 | -16.86188849951822 | -16.86188849951836 | -16.86188849951836 | -16.86188849951837 | -16.86188849952111 | -16.86188849951809 | -16.86188849951846 | -16.86188849952111 | -16.86188849952111 | QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 1 | 3.0e-13 | 2.3e-14 | 1.3e+01 | -16.83342020737120 | -16.833420207372701 | 0 | -16.83342020737270 | -16.83342020737232 | -16.83342020737273 | -16.83342020737233 | -16.83342020737231 | -16.83342020737277 | -16.83342020737275 | -16.83342020737270 | -16.83342020737270 | -16.83342020737270 | -16.83342020737270 | -16.83342020737277 | -16.83342020737270 | -16.83342020737270 | -16.83342020737271 | -16.83342020737274 | -16.83342020737274 | -16.83342020737278 | -16.83342020737277 | -16.83342020737274 | 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 | QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | 1 | 2.0e-13 | 1.2e-13 | 1.6e+00 | -16.86188849951898 | -16.861888499520319 | 0 | -16.86188849951846 | -16.86188849952044 | -16.86188849952111 | -16.86188849952032 | -16.86188849952002 | -16.86188849952111 | -16.86188849951836 | -16.86188849952111 | -16.86188849952111 | -16.86188849951836 | -16.86188849952111 | -16.86188849951822 | -16.86188849951836 | -16.86188849951845 | -16.86188849951846 | -16.86188849951905 | -16.86188849952111 | -16.86188849951846 | -16.86188849952111 | -16.86188849952111 | QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 1 | 2.0e-13 | 1.8e-13 | 1.1e+00 | -16.78375982393304 | -16.78375982393608 | 0 | -16.78375982393609 | -16.78375982393533 | -16.78375982393311 | -16.78375982393532 | -16.78375982393425 | -16.78375982393608 | -16.78375982393564 | -16.78375982393608 | -16.78375982393348 | -16.78375982393609 | -16.78375982393608 | -16.78375982393609 | -16.78375982393311 | -16.78375982393567 | -16.78375982393609 | -16.78375982393609 | -16.78375982393609 | -16.78375982393609 | -16.78375982393608 | -16.78375982393568 | QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | 1 | 2.0e-13 | 1.1e-13 | 1.9e+00 | -16.89896479548539 | -16.898964795486609 | 0 | -16.89896479548687 | -16.89896479548660 | -16.89896479548827 | -16.89896479548661 | -16.89896479548841 | -16.89896479548617 | -16.89896479548691 | -16.89896479548688 | -16.89896479548617 | -16.89896479548629 | -16.89896479548617 | -16.89896479548617 | -16.89896479548617 | -16.89896479548629 | -16.89896479548693 | -16.89896479548827 | -16.89896479548684 | -16.89896479548684 | -16.89896479548675 | -16.89896479548617 | QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 1 | 2.0e-13 | 9.7e-14 | 2.1e+00 | -16.87501328403041 | -16.87501328403069 | 0 | -16.87501328403233 | -16.87501328403179 | -16.87501328403042 | -16.87501328403069 | -16.87501328403069 | -16.87501328403209 | -16.87501328403015 | -16.87501328403209 | -16.87501328403037 | -16.87501328403020 | -16.87501328403233 | -16.87501328403209 | -16.87501328403020 | -16.87501328403042 | -16.87501328403037 | -16.87501328403209 | -16.87501328403021 | -16.87501328403015 | -16.87501328403209 | -16.87501328403156 | QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 1 | 2.0e-13 | 6.6e-15 | 2.0e+01 | -16.69361998788292 | -16.69361998788434 | 0 | -16.69361998788434 | -16.69361998788444 | -16.69361998788434 | -16.69361998788445 | -16.69361998788445 | -16.69361998788433 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788435 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | -16.69361998788434 | QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp | 1 | 7.0e-13 | 4.5e-14 | 1.6e+01 | -50.19552620361094 | -50.195526203579362 | 0 | -50.19552620357936 | -50.19552620358155 | -50.19552620357936 | -50.19552620358161 | -50.19552620358160 | -50.19552620357937 | -50.19552620357932 | -50.19552620357936 | -50.19552620357933 | -50.19552620357935 | -50.19552620357934 | -50.19552620357932 | -50.19552620357933 | -50.19552620357933 | -50.19552620357936 | -50.19552620357932 | -50.19552620357932 | -50.19552620357938 | -50.19552620357936 | -50.19552620357933 | 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 | -16.8984814276 | -16.8984814276 | 0 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | -16.8984814276 | QMMM/QS/regtest-1/H2O-qmmm-none-1.inp | |
| QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp | 1 | 6.0e-13 | 2.2e-14 | 2.7e+01 | -33.47241414134874 | -33.472414141364297 | 0 | -33.47241414136430 | -33.47241414136504 | -33.47241414136430 | -33.47241414136504 | -33.47241414136504 | -33.47241414136430 | -33.47241414136428 | -33.47241414136430 | -33.47241414136430 | -33.47241414136429 | -33.47241414136429 | -33.47241414136430 | -33.47241414136430 | -33.47241414136429 | -33.47241414136430 | -33.47241414136428 | -33.47241414136430 | -33.47241414136429 | -33.47241414136430 | -33.47241414136429 | QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp | |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp | 1 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91328069126081 | -12.913280691255331 | 0 | -12.91328069125532 | -12.91328069125411 | -12.91328069125533 | -12.91328069125412 | -12.91328069125412 | -12.91328069125533 | -12.91328069125533 | -12.91328069125533 | -12.91328069125532 | -12.91328069125533 | -12.91328069125533 | -12.91328069125532 | -12.91328069125533 | -12.91328069125533 | -12.91328069125533 | -12.91328069125533 | -12.91328069125533 | -12.91328069125532 | -12.91328069125533 | -12.91328069125532 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91297474165067 | -12.912974741645201 | 0 | -12.91297474164520 | -12.91297474164398 | -12.91297474164520 | -12.91297474164400 | -12.91297474164399 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | -12.91297474164520 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91332340555361 | -12.913323405548169 | 0 | -12.91332340554816 | -12.91332340554694 | -12.91332340554817 | -12.91332340554695 | -12.91332340554695 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554816 | -12.91332340554817 | -12.91332340554816 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554817 | -12.91332340554816 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91325023093564 | -12.91325023093019 | 0 | -12.91325023093018 | -12.91325023092897 | -12.91325023093019 | -12.91325023092898 | -12.91325023092898 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093018 | -12.91325023093019 | -12.91325023093018 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093019 | -12.91325023093018 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91299456139047 | -12.91299456138502 | 0 | -12.91299456138502 | -12.91299456138379 | -12.91299456138502 | -12.91299456138381 | -12.91299456138382 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | -12.91299456138502 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91325018773841 | -12.91325018773296 | 0 | -12.91325018773296 | -12.91325018773173 | -12.91325018773296 | -12.91325018773175 | -12.91325018773175 | -12.91325018773296 | -12.91325018773296 | -12.91325018773295 | -12.91325018773296 | -12.91325018773296 | -12.91325018773295 | -12.91325018773295 | -12.91325018773296 | -12.91325018773295 | -12.91325018773295 | -12.91325018773296 | -12.91325018773296 | -12.91325018773295 | -12.91325018773295 | -12.91325018773296 | 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-12 | 9.5e-14 | 2.1e+01 | -12.91325925146546 | -12.91325925146001 | 0 | -12.91325925146001 | -12.91325925145878 | -12.91325925146000 | -12.91325925145880 | -12.91325925145880 | -12.91325925146000 | -12.91325925146001 | -12.91325925146001 | -12.91325925146001 | -12.91325925146001 | -12.91325925146000 | -12.91325925146001 | -12.91325925146000 | -12.91325925146000 | -12.91325925146001 | -12.91325925146001 | -12.91325925146001 | -12.91325925146000 | -12.91325925146000 | -12.91325925146001 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.913367183821659 | -12.91336718381622 | 0 | -12.91336718381622 | -12.91336718381500 | -12.91336718381622 | -12.91336718381502 | -12.91336718381501 | -12.91336718381622 | -12.91336718381623 | -12.91336718381623 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | -12.91336718381622 | 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 | 2.0e-12 | 9.4e-14 | 2.1e+01 | -12.9133675363151 | -12.913367536309661 | 0 | -12.91336753630966 | -12.91336753630845 | -12.91336753630966 | -12.91336753630846 | -12.91336753630845 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630966 | -12.91336753630967 | -12.91336753630966 | -12.91336753630966 | -12.91336753630967 | -12.91336753630966 | 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 | 2.0e-12 | 9.6e-14 | 2.1e+01 | -12.90417644796692 | -12.904176447961319 | 0 | -12.90417644796132 | -12.90417644796008 | -12.90417644796132 | -12.90417644796009 | -12.90417644796009 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796132 | -12.90417644796131 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.90712061196071 | -12.907120611955129 | 0 | -12.90712061195513 | -12.90712061195390 | -12.90712061195513 | -12.90712061195392 | -12.90712061195392 | -12.90712061195513 | -12.90712061195514 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | -12.90712061195514 | -12.90712061195513 | -12.90712061195513 | -12.90712061195513 | 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 | 2.0e-12 | 1.2e-13 | 1.7e+01 | -12.90733560862245 | -12.907335608614449 | 0 | -12.90733560861446 | -12.90733560861296 | -12.90733560861444 | -12.90733560861298 | -12.90733560861297 | -12.90733560861445 | -12.90733560861445 | -12.90733560861446 | -12.90733560861445 | -12.90733560861444 | -12.90733560861445 | -12.90733560861444 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | -12.90733560861445 | 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 | 8.0e-13 | 1.1e-13 | 7.1e+00 | -12.92642686633922 | -12.926426866336151 | 0 | -12.92642686633616 | -12.92642686633469 | -12.92642686633615 | -12.92642686633469 | -12.92642686633470 | -12.92642686633615 | -12.92642686633615 | -12.92642686633616 | -12.92642686633616 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633615 | -12.92642686633616 | -12.92642686633615 | -12.92642686633615 | 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-12 | 1.0e-13 | 9.8e+00 | -12.922306022304049 | -12.922306022299299 | 0 | -12.92230602229930 | -12.92230602229798 | -12.92230602229929 | -12.92230602229799 | -12.92230602229800 | -12.92230602229930 | -12.92230602229930 | -12.92230602229930 | -12.92230602229930 | -12.92230602229930 | -12.92230602229929 | -12.92230602229929 | -12.92230602229929 | -12.92230602229929 | -12.92230602229930 | -12.92230602229930 | -12.92230602229930 | -12.92230602229929 | -12.92230602229930 | -12.92230602229930 | 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 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91849696653665 | -12.918496966531331 | 0 | -12.91849696653133 | -12.91849696653009 | -12.91849696653134 | -12.91849696653010 | -12.91849696653011 | -12.91849696653134 | -12.91849696653134 | -12.91849696653133 | -12.91849696653134 | -12.91849696653133 | -12.91849696653133 | -12.91849696653134 | -12.91849696653133 | -12.91849696653133 | -12.91849696653134 | -12.91849696653134 | -12.91849696653134 | -12.91849696653133 | -12.91849696653134 | -12.91849696653133 | 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 | 2.0e-12 | 9.5e-14 | 2.1e+01 | -12.91621682584684 | -12.91621682584141 | 0 | -12.91621682584141 | -12.91621682584018 | -12.91621682584141 | -12.91621682584020 | -12.91621682584020 | -12.91621682584141 | -12.91621682584141 | -12.91621682584141 | -12.91621682584140 | -12.91621682584141 | -12.91621682584141 | -12.91621682584140 | -12.91621682584141 | -12.91621682584140 | -12.91621682584141 | -12.91621682584141 | -12.91621682584141 | -12.91621682584141 | -12.91621682584141 | -12.91621682584141 | 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 | 2.0e-12 | 9.4e-14 | 2.1e+01 | -12.914371661785999 | -12.914371661780519 | 0 | -12.91437166178051 | -12.91437166177930 | -12.91437166178052 | -12.91437166177932 | -12.91437166177932 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178051 | -12.91437166178051 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | -12.91437166178052 | 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 | 1.0e-12 | 9.5e-14 | 1.0e+01 | -12.91834967974590 | -12.918349679740491 | 0 | -12.91834967974049 | -12.91834967973926 | -12.91834967974049 | -12.91834967973927 | -12.91834967973927 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | -12.91834967974049 | 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 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91820135888607 | -12.918201358880671 | 0 | -12.91820135888067 | -12.91820135887943 | -12.91820135888067 | -12.91820135887945 | -12.91820135887945 | -12.91820135888067 | -12.91820135888067 | -12.91820135888067 | -12.91820135888067 | -12.91820135888066 | -12.91820135888066 | -12.91820135888066 | -12.91820135888067 | -12.91820135888066 | -12.91820135888067 | -12.91820135888067 | -12.91820135888067 | -12.91820135888066 | -12.91820135888067 | -12.91820135888066 | 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-12 | 9.6e-14 | 1.0e+01 | -12.9184714476065 | -12.91847144760113 | 0 | -12.91847144760113 | -12.91847144759989 | -12.91847144760113 | -12.91847144759990 | -12.91847144759990 | -12.91847144760113 | -12.91847144760114 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | -12.91847144760114 | -12.91847144760114 | -12.91847144760113 | -12.91847144760113 | -12.91847144760113 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp | 1 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91841635717047 | -12.91841635716511 | 0 | -12.91841635716511 | -12.91841635716387 | -12.91841635716511 | -12.91841635716389 | -12.91841635716388 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716510 | -12.91841635716510 | -12.91841635716511 | -12.91841635716510 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | -12.91841635716511 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp | 1 | 1.0e-12 | 9.5e-14 | 1.1e+01 | -12.91812153532482 | -12.91812153531944 | 0 | -12.91812153531944 | -12.91812153531821 | -12.91812153531944 | -12.91812153531822 | -12.91812153531821 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531945 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | -12.91812153531945 | -12.91812153531944 | -12.91812153531944 | -12.91812153531944 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp | 1 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91839103491836 | -12.91839103491299 | 0 | -12.91839103491299 | -12.91839103491175 | -12.91839103491299 | -12.91839103491176 | -12.91839103491177 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491300 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | -12.91839103491299 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp | 1 | 1.0e-12 | 9.5e-14 | 1.0e+01 | -12.91855954617379 | -12.918559546168421 | 0 | -12.91855954616842 | -12.91855954616719 | -12.91855954616843 | -12.91855954616720 | -12.91855954616720 | -12.91855954616842 | -12.91855954616843 | -12.91855954616842 | -12.91855954616842 | -12.91855954616843 | -12.91855954616843 | -12.91855954616842 | -12.91855954616842 | -12.91855954616842 | -12.91855954616842 | -12.91855954616843 | -12.91855954616842 | -12.91855954616842 | -12.91855954616843 | -12.91855954616843 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp | 1 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91861259602525 | -12.918612596019891 | 0 | -12.91861259601990 | -12.91861259601865 | -12.91861259601990 | -12.91861259601867 | -12.91861259601866 | -12.91861259601990 | -12.91861259601990 | -12.91861259601990 | -12.91861259601989 | -12.91861259601989 | -12.91861259601990 | -12.91861259601989 | -12.91861259601989 | -12.91861259601990 | -12.91861259601989 | -12.91861259601990 | -12.91861259601989 | -12.91861259601989 | -12.91861259601990 | -12.91861259601989 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp | 1 | 1.0e-12 | 9.6e-14 | 1.0e+01 | -12.91839462799581 | -12.918394627990439 | 0 | -12.91839462799044 | -12.91839462798920 | -12.91839462799044 | -12.91839462798922 | -12.91839462798922 | -12.91839462799045 | -12.91839462799045 | -12.91839462799045 | -12.91839462799044 | -12.91839462799044 | -12.91839462799044 | -12.91839462799044 | -12.91839462799044 | -12.91839462799044 | -12.91839462799044 | -12.91839462799045 | -12.91839462799045 | -12.91839462799045 | -12.91839462799044 | -12.91839462799044 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp | 1 | 2.0e-12 | 9.4e-14 | 2.1e+01 | -12.90734521130708 | -12.907345211301539 | 0 | -12.90734521130155 | -12.90734521130032 | -12.90734521130154 | -12.90734521130033 | -12.90734521130033 | -12.90734521130155 | -12.90734521130155 | -12.90734521130155 | -12.90734521130154 | -12.90734521130154 | -12.90734521130154 | -12.90734521130155 | -12.90734521130154 | -12.90734521130155 | -12.90734521130154 | -12.90734521130155 | -12.90734521130155 | -12.90734521130154 | -12.90734521130155 | -12.90734521130154 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp | 1 | 2.0e-12 | 9.2e-14 | 2.2e+01 | -12.912834083299121 | -12.912834083293671 | 0 | -12.91283408329367 | -12.91283408329248 | -12.91283408329367 | -12.91283408329249 | -12.91283408329249 | -12.91283408329368 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329366 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | -12.91283408329367 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp | 1 | 2.0e-12 | 1.0e-13 | 2.0e+01 | -12.91058208430419 | -12.910582084298319 | 0 | -12.91058208429832 | -12.91058208429703 | -12.91058208429832 | -12.91058208429704 | -12.91058208429705 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429832 | -12.91058208429833 | -12.91058208429833 | -12.91058208429831 | -12.91058208429832 | -12.91058208429832 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp | 1 | 4.0e-13 | 1.2e-13 | 3.5e+00 | -12.94682754743678 | -12.94682754744067 | 0 | -12.94682754744067 | -12.94682754743918 | -12.94682754744066 | -12.94682754743917 | -12.94682754743918 | -12.94682754744068 | -12.94682754744067 | -12.94682754744068 | -12.94682754744067 | -12.94682754744066 | -12.94682754744066 | -12.94682754744066 | -12.94682754744067 | -12.94682754744066 | -12.94682754744067 | -12.94682754744067 | -12.94682754744067 | -12.94682754744067 | -12.94682754744067 | -12.94682754744066 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp | 1 | 1.0e-12 | 9.9e-14 | 1.0e+01 | -12.92452860733718 | -12.9245286073321 | 0 | -12.92452860733210 | -12.92452860733082 | -12.92452860733209 | -12.92452860733083 | -12.92452860733082 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733209 | -12.92452860733209 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733210 | -12.92452860733209 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp | 1 | 1.0e-12 | 9.5e-14 | 1.0e+01 | -12.92123918724425 | -12.92123918723888 | 0 | -12.92123918723887 | -12.92123918723765 | -12.92123918723888 | -12.92123918723766 | -12.92123918723765 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723887 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | -12.92123918723888 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp | 1 | 2.0e-12 | 9.4e-14 | 2.1e+01 | -12.91960951301941 | -12.919609513013979 | 0 | -12.91960951301399 | -12.91960951301276 | -12.91960951301398 | -12.91960951301277 | -12.91960951301277 | -12.91960951301399 | -12.91960951301399 | -12.91960951301399 | -12.91960951301398 | -12.91960951301398 | -12.91960951301398 | -12.91960951301398 | -12.91960951301398 | -12.91960951301398 | -12.91960951301399 | -12.91960951301399 | -12.91960951301399 | -12.91960951301398 | -12.91960951301399 | -12.91960951301398 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp | |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp | 1 | 2.0e-12 | 9.4e-14 | 2.1e+01 | -12.91867786991166 | -12.918677869906229 | 0 | -12.91867786990624 | -12.91867786990501 | -12.91867786990624 | -12.91867786990502 | -12.91867786990502 | -12.91867786990624 | -12.91867786990624 | -12.91867786990623 | -12.91867786990623 | -12.91867786990624 | -12.91867786990624 | -12.91867786990623 | -12.91867786990623 | -12.91867786990623 | -12.91867786990623 | -12.91867786990624 | -12.91867786990624 | -12.91867786990624 | -12.91867786990623 | -12.91867786990623 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp | |
| QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -27.4305594836 | -27.4305594836 | 0 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | -27.4305594836 | QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 1 | 5.0e-14 | 7.1e-15 | 5.0e+00 | -27.99541166137045 | -27.995411661371559 | 0 | -27.99541166137156 | -27.99541166137136 | -27.99541166137156 | -27.99541166137137 | -27.99541166137138 | -27.99541166137156 | -27.99541166137156 | -27.99541166137156 | -27.99541166137156 | -27.99541166137155 | -27.99541166137157 | -27.99541166137156 | -27.99541166137157 | -27.99541166137155 | -27.99541166137156 | -27.99541166137156 | -27.99541166137155 | -27.99541166137156 | -27.99541166137156 | -27.99541166137156 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 1 | 5.0e-14 | 1.0e-14 | 5.0e+00 | -27.99615935897715 | -27.996159358978531 | 0 | -27.99615935897852 | -27.99615935897825 | -27.99615935897852 | -27.99615935897826 | -27.99615935897826 | -27.99615935897853 | -27.99615935897853 | -27.99615935897855 | -27.99615935897855 | -27.99615935897854 | -27.99615935897854 | -27.99615935897853 | -27.99615935897853 | -27.99615935897855 | -27.99615935897852 | -27.99615935897853 | -27.99615935897853 | -27.99615935897855 | -27.99615935897852 | -27.99615935897854 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 7 | 2.0e-12 | 1.7e-12 | 1.2e+00 | -58.7819435511 | -58.781943551099999 | 0 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435512 | -58.7819435512 | -58.7819435511 | -58.7819435512 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | -58.7819435511 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -69.4186451942 | -69.418645194199996 | 0 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | -69.4186451942 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 1 | 2.0e-13 | 6.9e-14 | 2.9e+00 | -14.20640099562919 | -14.20640099562951 | 0 | -14.20640099562912 | -14.20640099562871 | -14.20640099562908 | -14.20640099562917 | -14.20640099562971 | -14.20640099562986 | -14.20640099562856 | -14.20640099562951 | -14.20640099563040 | -14.20640099562903 | -14.20640099562993 | -14.20640099562878 | -14.20640099563047 | -14.20640099562897 | -14.20640099562960 | -14.20640099563049 | -14.20640099562899 | -14.20640099562998 | -14.20640099562924 | -14.20640099563045 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5644203760 | -14.564420375999999 | 0 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | -14.5644203760 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 1 | 2.0e-13 | 4.5e-14 | 4.5e+00 | -16.28646466174783 | -16.28646466174818 | 0 | -16.28646466174765 | -16.28646466174811 | -16.28646466174784 | -16.28646466174756 | -16.28646466174818 | -16.28646466174891 | -16.28646466174755 | -16.28646466174889 | -16.28646466174835 | -16.28646466174801 | -16.28646466174848 | -16.28646466174888 | -16.28646466174819 | -16.28646466174819 | -16.28646466174868 | -16.28646466174755 | -16.28646466174755 | -16.28646466174818 | -16.28646466174748 | -16.28646466174888 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 1 | 2.0e-13 | 1.6e-13 | 1.2e+00 | -14.20640099562936 | -14.20640099563068 | 0 | -14.20640099563038 | -14.20640099562837 | -14.20640099563039 | -14.20640099562860 | -14.20640099562865 | -14.20640099563079 | -14.20640099563088 | -14.20640099563006 | -14.20640099563074 | -14.20640099563068 | -14.20640099563090 | -14.20640099563068 | -14.20640099563089 | -14.20640099563088 | -14.20640099563067 | -14.20640099563069 | -14.20640099563067 | -14.20640099563009 | -14.20640099563049 | -14.20640099563070 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 1 | 2.0e-13 | 1.6e-13 | 1.3e+00 | -14.20640099562948 | -14.20640099563041 | 0 | -14.20640099563032 | -14.20640099562851 | -14.20640099563037 | -14.20640099562818 | -14.20640099562871 | -14.20640099563037 | -14.20640099563044 | -14.20640099563041 | -14.20640099563022 | -14.20640099563053 | -14.20640099563059 | -14.20640099563026 | -14.20640099563089 | -14.20640099563069 | -14.20640099563055 | -14.20640099563072 | -14.20640099563044 | -14.20640099563045 | -14.20640099563038 | -14.20640099563087 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 1 | 2.0e-13 | 9.4e-14 | 2.1e+00 | -14.20640099562919 | -14.20640099562951 | 0 | -14.20640099562927 | -14.20640099562969 | -14.20640099563043 | -14.20640099562984 | -14.20640099562944 | -14.20640099562938 | -14.20640099562878 | -14.20640099562951 | -14.20640099563043 | -14.20640099562891 | -14.20640099562993 | -14.20640099562893 | -14.20640099563047 | -14.20640099562897 | -14.20640099562960 | -14.20640099562818 | -14.20640099562878 | -14.20640099562998 | -14.20640099562944 | -14.20640099563045 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 1 | 2.0e-13 | 7.2e-14 | 2.8e+00 | -14.93841856836989 | -14.938418568370739 | 0 | -14.93841856836988 | -14.93841856837000 | -14.93841856837065 | -14.93841856836967 | -14.93841856837081 | -14.93841856837108 | -14.93841856836995 | -14.93841856837110 | -14.93841856836990 | -14.93841856837058 | -14.93841856837095 | -14.93841856837005 | -14.93841856837117 | -14.93841856837079 | -14.93841856837053 | -14.93841856837074 | -14.93841856837081 | -14.93841856837074 | -14.93841856837101 | -14.93841856837082 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5593809076 | -14.5593809076 | 0 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | -14.5593809076 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | |
| QMMM/QS/regtest-3/constr.inp | 7 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -28.231415141199999 | -28.231415141100001 | 0 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | -28.2314151411 | QMMM/QS/regtest-3/constr.inp | |
| QMMM/QS/regtest-3/constr_hb_mm.inp | 1 | 2.0e-13 | 1.4e-13 | 1.4e+00 | -30.72831524249530 | -30.72831524249867 | 0 | -30.72831524249861 | -30.72831524249429 | -30.72831524249862 | -30.72831524249462 | -30.72831524249463 | -30.72831524249867 | -30.72831524249982 | -30.72831524249861 | -30.72831524249982 | -30.72831524249982 | -30.72831524249982 | -30.72831524249982 | -30.72831524249983 | -30.72831524249878 | -30.72831524249857 | -30.72831524249982 | -30.72831524249982 | -30.72831524249861 | -30.72831524249863 | -30.72831524249982 | QMMM/QS/regtest-3/constr_hb_mm.inp | |
| QMMM/QS/regtest-3/constr_hb_qm.inp | 1 | 9.0e-14 | 7.3e-14 | 1.2e+00 | -30.55019251858206 | -30.55019251858397 | 0 | -30.55019251858447 | -30.55019251858173 | -30.55019251858447 | -30.55019251858202 | -30.55019251858202 | -30.55019251858446 | -30.55019251858398 | -30.55019251858446 | -30.55019251858397 | -30.55019251858396 | -30.55019251858396 | -30.55019251858397 | -30.55019251858397 | -30.55019251858398 | -30.55019251858399 | -30.55019251858397 | -30.55019251858397 | -30.55019251858446 | -30.55019251858446 | -30.55019251858397 | QMMM/QS/regtest-3/constr_hb_qm.inp | |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 1 | 2.0e-13 | 2.3e-14 | 8.8e+00 | -487.25602648630161 | -487.25602648636425 | 0 | -487.25602648636436 | -487.25602648637522 | -487.25602648636425 | -487.25602648637528 | -487.25602648637511 | -487.25602648636431 | -487.25602648636431 | -487.25602648636425 | -487.25602648636425 | -487.25602648636425 | -487.25602648636425 | -487.25602648636425 | -487.25602648636425 | -487.25602648636425 | -487.25602648636436 | -487.25602648636431 | -487.25602648636431 | -487.25602648636425 | -487.25602648636419 | -487.25602648636425 | QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 1 | 3.0e-13 | 1.7e-13 | 1.8e+00 | -487.31898448582240 | -487.31898448595393 | 0 | -487.31898448595382 | -487.31898448587265 | -487.31898448595382 | -487.31898448587265 | -487.31898448587282 | -487.31898448595393 | -487.31898448595388 | -487.31898448595399 | -487.31898448595388 | -487.31898448595405 | -487.31898448595405 | -487.31898448595399 | -487.31898448595388 | -487.31898448595405 | -487.31898448595393 | -487.31898448595376 | -487.31898448595388 | -487.31898448595410 | -487.31898448595393 | -487.31898448595405 | QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | 1 | 2.0e-13 | 1.2e-15 | 2.0e+01 | -488.02714102063817 | -488.02714102071297 | 0 | -488.02714102071303 | -488.02714102071337 | -488.02714102071292 | -488.02714102071354 | -488.02714102071349 | -488.02714102071292 | -488.02714102071303 | -488.02714102071297 | -488.02714102071286 | -488.02714102071292 | -488.02714102071297 | -488.02714102071286 | -488.02714102071297 | -488.02714102071297 | -488.02714102071309 | -488.02714102071303 | -488.02714102071309 | -488.02714102071297 | -488.02714102071303 | -488.02714102071286 | QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | |
| QMMM/QS/regtest-3/water_3_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171314409828E+02 | -17.131440982800001 | 0 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | -0.171314409828E+02 | QMMM/QS/regtest-3/water_3_dist.inp | |
| QMMM/QS/regtest-4/acn-conn-1.inp | 1 | 4.0e-09 | 7.2e-11 | 5.6e+01 | -291.98859134043812 | -291.98859225567259 | 0 | -291.98859224802783 | -291.98859225567259 | -291.98859224767523 | -291.98859224788077 | -291.98859224797479 | -291.98859224833785 | -291.98859224817448 | -291.98859227610603 | -291.98859227589378 | -291.98859227620130 | -291.98859227620864 | -291.98859227620920 | -291.98859227591436 | -291.98859227643737 | -291.98859224770706 | -291.98859224814652 | -291.98859224816408 | -291.98859227596500 | -291.98859224805392 | -291.98859227655481 | QMMM/QS/regtest-4/acn-conn-1.inp | |
| QMMM/QS/regtest-4/acn-qmmm-re.inp | 1 | 1.0e-12 | 3.2e-13 | 3.1e+00 | -14.78512402427952 | -14.78512402427963 | 0 | -14.78512402427735 | -14.78512402428008 | -14.78512402427906 | -14.78512402428031 | -14.78512402427944 | -14.78512402428063 | -14.78512402427963 | -14.78512402427823 | -14.78512402428028 | -14.78512402427856 | -14.78512402428092 | -14.78512402427937 | -14.78512402428170 | -14.78512402427486 | -14.78512402427977 | -14.78512402428182 | -14.78512402427834 | -14.78512402427827 | -14.78512402427996 | -14.78512402428235 | QMMM/QS/regtest-4/acn-qmmm-re.inp | |
| QMMM/QS/regtest-4/crys_per_qmmm.inp | 1 | 7.0e-12 | 3.6e-13 | 2.0e+01 | -0.08375440741138 | -0.083754407411380002 | 0 | -0.08375440741138 | -0.08375440741135 | -0.08375440741138 | -0.08375440741135 | -0.08375440741135 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | -0.08375440741138 | QMMM/QS/regtest-4/crys_per_qmmm.inp | |
| QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | 1 | 4.0e-11 | 1.7e-11 | 2.4e+00 | -0.03306937253896 | -0.033069372539620001 | 0 | -0.03306937254006 | -0.03306937253962 | -0.03306937253985 | -0.03306937253976 | -0.03306937253982 | -0.03306937253981 | -0.03306937253979 | -0.03306937253907 | -0.03306937253922 | -0.03306937253925 | -0.03306937253925 | -0.03306937253914 | -0.03306937253941 | -0.03306937253926 | -0.03306937253977 | -0.03306937253979 | -0.03306937253979 | -0.03306937253926 | -0.03306937253957 | -0.03306937253916 | QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | |
| QMMM/QS/regtest-4/crys_per_qmmm_none.inp | 1 | 7.0e-12 | 3.6e-13 | 2.0e+01 | -0.08375440741161 | -0.083754407411579995 | 0 | -0.08375440741158 | -0.08375440741155 | -0.08375440741158 | -0.08375440741155 | -0.08375440741155 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | -0.08375440741158 | QMMM/QS/regtest-4/crys_per_qmmm_none.inp | |
| QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | 1 | 4.0e-11 | 2.0e-11 | 2.0e+00 | -0.03306936689191 | -0.03306936689257 | 0 | -0.03306936689265 | -0.03306936689257 | -0.03306936689250 | -0.03306936689286 | -0.03306936689281 | -0.03306936689281 | -0.03306936689286 | -0.03306936689191 | -0.03306936689213 | -0.03306936689206 | -0.03306936689206 | -0.03306936689201 | -0.03306936689209 | -0.03306936689200 | -0.03306936689271 | -0.03306936689286 | -0.03306936689286 | -0.03306936689191 | -0.03306936689279 | -0.03306936689210 | QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | |
| QMMM/QS/regtest-4/wat_nacl.inp | 11 | 2.0e-13 | 1.2e-13 | 1.6e+00 | -16.691503876246994 | -16.691503876245211 | 0 | -16.691503876245207 | -16.691503876247250 | -16.691503876245207 | -16.691503876247257 | -16.691503876247261 | -16.691503876245214 | -16.691503876245211 | -16.691503876245207 | -16.691503876245214 | -16.691503876245211 | -16.691503876245207 | -16.691503876245207 | -16.691503876245211 | -16.691503876245211 | -16.691503876245207 | -16.691503876245211 | -16.691503876245207 | -16.691503876245207 | -16.691503876245211 | -16.691503876245211 | QMMM/QS/regtest-4/wat_nacl.inp | |
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | 75 | 5.0e-10 | 3.1e-12 | 1.6e+02 | 0.318940758387 | 0.31894075838800001 | 0 | 0.318940758387 | 0.318940758388 | 0.318940758389 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758387 | 0.318940758389 | 0.318940758388 | 0.318940758388 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | ||||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | 75 | 5.0e-10 | 3.1e-12 | 1.6e+02 | 0.318940758387 | 0.31894075838800001 | 0 | 0.318940758387 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758388 | 0.318940758387 | 0.318940758388 | 0.318940758388 | 0.318940758388 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | ||||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | 11 | 1.0e-09 | 7.4e-11 | 1.4e+01 | -2.564762048904492 | -2.564762048133777 | 0 | -2.564762048140902 | -2.564762048124460 | -2.564762048152617 | -2.564762048167648 | -2.564762048087188 | -2.564762048322885 | -2.564762048084096 | -2.564762048105904 | -2.564762048074238 | -2.564762048133777 | -2.564762048137434 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | ||||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | 11 | 2.0e-09 | 6.0e-11 | 3.3e+01 | -2.564762048791228 | -2.5647620481244 | 0 | -2.564762048170546 | -2.564762048149126 | -2.564762048118856 | -2.564762048091814 | -2.564762048043206 | -2.564762047969820 | -2.564762048185290 | -2.564762048147919 | -2.564762048191248 | -2.564762048103854 | -2.564762048124400 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | ||||||||||
| QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp | 1 | 2.0e-11 | 7.1e-12 | 2.8e+00 | -2.95332848940723 | -2.9533284894281802 | 0 | -2.95332848942785 | -2.95332848942846 | -2.95332848942738 | -2.95332848942853 | -2.95332848942894 | -2.95332848942818 | -2.95332848942807 | -2.95332848940727 | -2.95332848942836 | -2.95332848942807 | -2.95332848942852 | QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp | ||||||||||
| QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | 7 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -28.042197352500001 | -28.042197352599999 | 0 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | -28.0421973526 | QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | ||
| QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | 1 | 2.0e-13 | 1.2e-13 | 1.7e+00 | -156.88271046728136 | -156.88271046730753 | 0 | -156.88271046730762 | -156.88271046728914 | -156.88271046730773 | -156.88271046728948 | -156.88271046728957 | -156.88271046730785 | -156.88271046730742 | -156.88271046730790 | -156.88271046730745 | -156.88271046730776 | -156.88271046730776 | -156.88271046730759 | -156.88271046730762 | -156.88271046730753 | -156.88271046730762 | -156.88271046730748 | -156.88271046730748 | -156.88271046730745 | -156.88271046730731 | QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | ||
| QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | 1 | 7.0e-14 | 7.8e-15 | 7.0e+00 | -16.93909155475008 | -16.939091554750139 | 0 | -16.93909155475013 | -16.93909155475027 | -16.93909155475013 | -16.93909155475026 | -16.93909155475027 | -16.93909155475014 | -16.93909155475013 | -16.93909155475014 | -16.93909155475013 | -16.93909155475012 | -16.93909155475014 | -16.93909155475016 | -16.93909155475015 | -16.93909155475015 | -16.93909155475014 | -16.93909155475014 | -16.93909155475013 | -16.93909155475015 | -16.93909155475015 | QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | ||
| QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | 2 | 1.0e-11 | 5.7e-12 | 1.8e+00 | -17.6043379384 | -17.6043379384 | 0 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379385E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379385E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | -0.176043379384E+02 | QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | ||
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp | 1 | 4.0e-12 | 2.3e-13 | 1.7e+01 | -1.11673069976103 | -1.11673069976303 | 0 | -1.11673069976325 | -1.11673069976329 | -1.11673069976293 | -1.11673069976304 | -1.11673069976302 | -1.11673069976293 | -1.11673069976303 | -1.11673069976293 | -1.11673069976303 | -1.11673069976303 | -1.11673069976293 | -1.11673069976303 | -1.11673069976293 | -1.11673069976303 | -1.11673069976293 | -1.11673069976303 | -1.11673069976303 | -1.11673069976293 | -1.11673069976303 | -1.11673069976293 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp | |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp | 1 | 4.0e-12 | 2.0e-13 | 2.0e+01 | -1.11673069976103 | -1.1167306997630999 | 0 | -1.11673069976302 | -1.11673069976310 | -1.11673069976292 | -1.11673069976304 | -1.11673069976304 | -1.11673069976292 | -1.11673069976331 | -1.11673069976302 | -1.11673069976331 | -1.11673069976332 | -1.11673069976331 | -1.11673069976304 | -1.11673069976302 | -1.11673069976331 | -1.11673069976331 | -1.11673069976331 | -1.11673069976331 | -1.11673069976304 | -1.11673069976331 | -1.11673069976302 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp | |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp | 1 | 4.0e-12 | 2.1e-13 | 1.9e+01 | -1.15440438005054 | -1.15440438005069 | 0 | -1.15440438005047 | -1.15440438005082 | -1.15440438005047 | -1.15440438005082 | -1.15440438005060 | -1.15440438005047 | -1.15440438005069 | -1.15440438005047 | -1.15440438005069 | -1.15440438005069 | -1.15440438005069 | -1.15440438005069 | -1.15440438005069 | -1.15440438005047 | -1.15440438005069 | -1.15440438005067 | -1.15440438005067 | -1.15440438005045 | -1.15440438005069 | -1.15440438005069 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp | |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp | 1 | 4.0e-12 | 3.2e-13 | 1.2e+01 | -1.11673069976121 | -1.1167306997631099 | 0 | -1.11673069976311 | -1.11673069976347 | -1.11673069976344 | -1.11673069976321 | -1.11673069976321 | -1.11673069976311 | -1.11673069976311 | -1.11673069976344 | -1.11673069976311 | -1.11673069976311 | -1.11673069976311 | -1.11673069976321 | -1.11673069976321 | -1.11673069976321 | -1.11673069976321 | -1.11673069976311 | -1.11673069976311 | -1.11673069976311 | -1.11673069976311 | -1.11673069976311 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp | |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp | 1 | 2.0e-13 | 3.6e-14 | 5.6e+00 | -1.11520145054562 | -1.11520145054564 | 0 | -1.11520145054560 | -1.11520145054562 | -1.11520145054564 | -1.11520145054560 | -1.11520145054560 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054564 | -1.11520145054565 | -1.11520145054564 | -1.11520145054564 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp | |
| QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp | 1 | 6.0e-13 | 1.9e-13 | 3.1e+00 | -28.00745026098060 | -28.00745026097341 | 0 | -28.00745026096798 | -28.00745026097667 | -28.00745026097086 | -28.00745026097419 | -28.00745026096967 | -28.00745026097532 | -28.00745026097093 | -28.00745026097080 | -28.00745026097341 | -28.00745026097351 | -28.00745026097249 | -28.00745026097153 | -28.00745026097280 | -28.00745026097561 | -28.00745026097121 | -28.00745026097715 | -28.00745026097104 | -28.00745026097464 | -28.00745026097492 | -28.00745026097586 | QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp | |
| QMMM/QS/regtest-shell-pol/input_rigid.inp | 11 | 1.0e-11 | 2.9e-12 | 3.4e+00 | -178.836492429973987 | -178.83649242906381 | 0 | -178.836492429534530 | -178.836492428825096 | -178.836492429524100 | -178.836492429569091 | -178.836492429580460 | -178.836492429537572 | -178.836492429505967 | -178.836492428947054 | -178.836492429063810 | -178.836492429011173 | -178.836492429017966 | -178.836492429033854 | -178.836492428966693 | -178.836492428976698 | -178.836492429558319 | -178.836492429506507 | -178.836492429505029 | -178.836492428928295 | -178.836492429590379 | -178.836492428991818 | QMMM/QS/regtest-shell-pol/input_rigid.inp | |
| QMMM/QS/regtest-shell-pol/input_shell.inp | 11 | 1.0e-11 | 3.9e-12 | 2.5e+00 | -178.836492433542986 | -178.83649243306306 | 0 | -178.836492433120839 | -178.836492432359734 | -178.836492433080764 | -178.836492433122743 | -178.836492433145168 | -178.836492433085084 | -178.836492433063057 | -178.836492432480355 | -178.836492432619366 | -178.836492432561442 | -178.836492432560476 | -178.836492432579377 | -178.836492432545896 | -178.836492432515968 | -178.836492433113193 | -178.836492433069623 | -178.836492433081531 | -178.836492432489592 | -178.836492433134282 | -178.836492432557435 | QMMM/QS/regtest-shell-pol/input_shell.inp | |
| QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.663397284084E+03 | -663.39728408400003 | 0 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | -0.663397284084E+03 | QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp | |
| QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -481.71605988300001 | -481.71605988300001 | 0 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | -0.481716059883E+03 | QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp | |
| QMMM/SE/regtest/h2_dbg_-2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.74473538369448 | -14.744735383694479 | 0 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | -14.74473538369448 | QMMM/SE/regtest/h2_dbg_-2.inp | |
| QMMM/SE/regtest/h2_dbg_-2_2.inp | 3 | 1.0e-14 | 1.8e-16 | 1.0e+00 | -316.51427641772011 | -316.51427641772011 | 0 | -316.51427641772011 | -316.51427641772005 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | -316.51427641772011 | QMMM/SE/regtest/h2_dbg_-2_2.inp | |
| QMMM/SE/regtest/h2_dbg_0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.752127006152E-02 | -0.0075212700615200001 | 0 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | -0.752127006152E-02 | QMMM/SE/regtest/h2_dbg_0.inp | |
| QMMM/SE/regtest/h2_dbg_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.744910443617E-01 | 0.074491044361699996 | 0 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | 0.744910443617E-01 | QMMM/SE/regtest/h2_dbg_1.inp | |
| QMMM/SE/regtest/mol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.713831957463E+02 | -71.383195746300004 | 0 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | -0.713831957463E+02 | QMMM/SE/regtest/mol.inp | |
| QMMM/SE/regtest/mol_CSVR_gen1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.376904929147E+02 | -37.690492914700002 | 0 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | -0.376904929147E+02 | QMMM/SE/regtest/mol_CSVR_gen1.inp | |
| QMMM/SE/regtest/mol_CSVR_gen2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.376750907406E+02 | -37.675090740599998 | 0 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | -0.376750907406E+02 | QMMM/SE/regtest/mol_CSVR_gen2.inp | |
| QMMM/SE/regtest/mol_CSVR_gen3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.377007451987E+02 | -37.700745198699998 | 0 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | -0.377007451987E+02 | QMMM/SE/regtest/mol_CSVR_gen3.inp | |
| QMMM/SE/regtest/mol_sph_cut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707096968263E+02 | -70.709696826300004 | 0 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | -0.707096968263E+02 | QMMM/SE/regtest/mol_sph_cut.inp | |
| QMMM/SE/regtest/water_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127773471727E+02 | -12.777347172700001 | 0 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | -0.127773471727E+02 | QMMM/SE/regtest/water_3.inp | |
| QMMM/SE/regtest/water_3_NOwalls.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127907027267E+02 | -12.790702726699999 | 0 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | -0.127907027267E+02 | QMMM/SE/regtest/water_3_NOwalls.inp | |
| QMMM/SE/regtest/water_3_fdbg.inp | 3 | 1.0e-14 | 3.3e-16 | 1.0e+00 | -348.94150458005100 | -348.941504580051 | 0 | -348.94150458005100 | -348.94150458005100 | -348.94150458005100 | -348.94150458005089 | -348.94150458005095 | -348.94150458005106 | -348.94150458005100 | -348.94150458005089 | -348.94150458005100 | -348.94150458005100 | -348.94150458005100 | -348.94150458005100 | -348.94150458005100 | -348.94150458005095 | -348.94150458005095 | -348.94150458005100 | -348.94150458005100 | -348.94150458005089 | -348.94150458005100 | -348.94150458005095 | QMMM/SE/regtest/water_3_fdbg.inp | |
| QMMM/SE/regtest/water_3_fdbg_inv.inp | 3 | 1.0e-14 | 6.5e-16 | 1.0e+00 | -352.12828908277055 | -352.12828908277049 | 0 | -352.12828908277044 | -352.12828908277072 | -352.12828908277038 | -352.12828908277049 | -352.12828908277044 | -352.12828908277044 | -352.12828908277049 | -352.12828908277044 | -352.12828908277049 | -352.12828908277044 | -352.12828908277049 | -352.12828908277044 | -352.12828908277049 | -352.12828908277038 | -352.12828908277049 | -352.12828908277049 | -352.12828908277049 | -352.12828908277044 | -352.12828908277044 | -352.12828908277061 | QMMM/SE/regtest/water_3_fdbg_inv.inp | |
| QMMM/SE/regtest/water_3_full.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.8190719912 | -12.8190719912 | 0 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | -12.8190719912 | QMMM/SE/regtest/water_3_full.inp | |
| QMMM/SE/regtest/water_3_full_num.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.8190719693 | -12.819071969299999 | 0 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | -12.8190719693 | QMMM/SE/regtest/water_3_full_num.inp | |
| QMMM/SE/regtest/water_3_walls.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127764135533E+02 | -12.776413553299999 | 0 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | -0.127764135533E+02 | QMMM/SE/regtest/water_3_walls.inp | |
| QMMM/SE/regtest/water_3_walls_q.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127866977452E+02 | -12.7866977452 | 0 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | -0.127866977452E+02 | QMMM/SE/regtest/water_3_walls_q.inp | |
| QMMM/SE/regtest/zwitt.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -0.336338875788E+02 | -33.6338875788 | 0 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | -0.336338875788E+02 | QMMM/SE/regtest/zwitt.inp | |
| QMMM/SE/regtest_2/Si_tersoff_qmmm.inp | 3 | 2.0e-13 | 4.0e-14 | 5.0e+00 | -3418.0680930896369 | -3418.0680930895878 | 0 | -3418.06809308969923 | -3418.06809308966194 | -3418.06809308960010 | -3418.06809308964330 | -3418.06809308961238 | -3418.06809308966194 | -3418.06809308957509 | -3418.06809308958782 | -3418.06809308963102 | -3418.06809308945139 | -3418.06809308965558 | -3418.06809308948868 | -3418.06809308947641 | -3418.06809308955690 | -3418.06809308953189 | -3418.06809308957509 | -3418.06809308957509 | -3418.06809308958782 | -3418.06809308972379 | -3418.06809308947641 | QMMM/SE/regtest_2/Si_tersoff_qmmm.inp | |
| QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.913069017786E+01 | -9.13069017786 | 0 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | -0.913069017786E+01 | QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp | |
| QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.913127863162E+01 | -9.1312786316200008 | 0 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | -0.913127863162E+01 | QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp | |
| QMMM/SE/regtest_2/water_colv_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128071776255E+02 | -12.8071776255 | 0 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | -0.128071776255E+02 | QMMM/SE/regtest_2/water_colv_excl_mm.inp | |
| QMMM/SE/regtest_2/water_colv_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128078086386E+02 | -12.807808638599999 | 0 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | -0.128078086386E+02 | QMMM/SE/regtest_2/water_colv_excl_qm.inp | |
| QMMM/SE/regtest_2/water_fixd_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128094856912E+02 | -12.809485691200001 | 0 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | -0.128094856912E+02 | QMMM/SE/regtest_2/water_fixd_excl_mm.inp | |
| QMMM/SE/regtest_2/water_fixd_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128087667071E+02 | -12.8087667071 | 0 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | -0.128087667071E+02 | QMMM/SE/regtest_2/water_fixd_excl_qm.inp | |
| QMMM/SE/regtest_2/water_g3x3_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128057061878E+02 | -12.8057061878 | 0 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | -0.128057061878E+02 | QMMM/SE/regtest_2/water_g3x3_excl_mm.inp | |
| QMMM/SE/regtest_2/water_g3x3_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128090813557E+02 | -12.8090813557 | 0 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | -0.128090813557E+02 | QMMM/SE/regtest_2/water_g3x3_excl_qm.inp | |
| QMMM/xTB/regtest/epc_1.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.77019903377017 | -5.7701990337701696 | 0 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | QMMM/xTB/regtest/epc_1.inp | |
| QMMM/xTB/regtest/epc_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723705101102 | 0 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | QMMM/xTB/regtest/epc_2.inp | |
| QMMM/xTB/regtest/epc_3.inp | 1 | 1.0e-14 | 1.7e-15 | 1.0e+00 | -5.77019903377017 | -5.7701990337701696 | 0 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | -5.77019903377016 | -5.77019903377017 | -5.77019903377017 | -5.77019903377016 | QMMM/xTB/regtest/epc_3.inp | |
| QMMM/xTB/regtest/epc_4.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.77021119370205 | -5.7702111937020497 | 0 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370206 | -5.77021119370205 | -5.77021119370205 | -5.77021119370206 | -5.77021119370205 | -5.77021119370206 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | -5.77021119370205 | QMMM/xTB/regtest/epc_4.inp | |
| QMMM/xTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723705101102 | 0 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | QMMM/xTB/regtest/wdim_nonscc.inp | |
| QMMM/xTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723705101102 | 0 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | -5.77017237051011 | QMMM/xTB/regtest/wdim_scc.inp | |
| QMMM/xTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.76659939309740 | -5.7665993930974002 | 0 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | QMMM/xTB/regtest/wdimmc_nonscc.inp | |
| QMMM/xTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 1.8e-15 | 1.0e+00 | -5.76659939309740 | -5.7665993930974002 | 0 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | -5.76659939309739 | -5.76659939309740 | -5.76659939309740 | -5.76659939309739 | QMMM/xTB/regtest/wdimmc_scc.inp | |
| QS/C.inp | 1 | 7.0e-12 | 1.8e-15 | 7.0e+02 | -5.3386305984555102 | -5.33863059845552 | 0 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845551 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | -5.33863059845552 | QS/C.inp | |
| QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | 1 | 1.0e-13 | 1.5e-14 | 6.7e+00 | -7.36936246287967 | -7.3693624628798098 | 0 | -7.36936246287976 | -7.36936246287981 | -7.36936246287973 | -7.36936246287974 | -7.36936246287972 | -7.36936246287974 | -7.36936246287982 | -7.36936246287976 | -7.36936246287983 | -7.36936246287981 | -7.36936246287986 | -7.36936246287973 | -7.36936246287981 | -7.36936246287980 | -7.36936246287987 | -7.36936246287983 | -7.36936246287983 | -7.36936246287970 | -7.36936246287989 | QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | ||
| QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | 1 | 1.0e-13 | 1.4e-14 | 7.3e+00 | -7.36936246287966 | -7.3693624628798 | 0 | -7.36936246287976 | -7.36936246287981 | -7.36936246287972 | -7.36936246287974 | -7.36936246287973 | -7.36936246287973 | -7.36936246287983 | -7.36936246287977 | -7.36936246287984 | -7.36936246287982 | -7.36936246287985 | -7.36936246287973 | -7.36936246287980 | -7.36936246287980 | -7.36936246287985 | -7.36936246287982 | -7.36936246287982 | -7.36936246287970 | -7.36936246287990 | QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | ||
| QS/regtest-admm-1/CH3-BP-NONE.inp | 1 | 5.0e-13 | 3.0e-14 | 1.7e+01 | -7.36784986947964 | -7.3678498694798096 | 0 | -7.36784986947976 | -7.36784986947981 | -7.36784986947969 | -7.36784986947970 | -7.36784986947974 | -7.36784986947978 | -7.36784986947989 | -7.36784986947978 | -7.36784986947987 | -7.36784986947986 | -7.36784986947993 | -7.36784986947971 | -7.36784986947981 | -7.36784986947979 | -7.36784986947987 | -7.36784986947989 | -7.36784986947990 | -7.36784986947962 | -7.36784986948003 | QS/regtest-admm-1/CH3-BP-NONE.inp | ||
| QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | 1 | 5.0e-14 | 1.3e-15 | 5.0e+00 | -7.39804794172732 | -7.3980479417273601 | 0 | -7.39804794172736 | -7.39804794172737 | -7.39804794172736 | -7.39804794172737 | -7.39804794172737 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | -7.39804794172736 | QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | ||
| QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | 1 | 5.0e-13 | 2.8e-13 | 1.8e+00 | -38.83705343348557 | -38.837053433484392 | 0 | -38.83705343348307 | -38.83705343348813 | -38.83705343347800 | -38.83705343348115 | -38.83705343348576 | -38.83705343348348 | -38.83705343348127 | -38.83705343348421 | -38.83705343348439 | -38.83705343348911 | -38.83705343349523 | -38.83705343349330 | -38.83705343349278 | -38.83705343349487 | -38.83705343348714 | -38.83705343348124 | -38.83705343348124 | -38.83705343348687 | -38.83705343347929 | QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | ||
| QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | 1 | 1.0e-13 | 3.3e-14 | 3.1e+00 | -7.40339636702633 | -7.4033963670264997 | 0 | -7.40339636702648 | -7.40339636702648 | -7.40339636702638 | -7.40339636702638 | -7.40339636702645 | -7.40339636702649 | -7.40339636702660 | -7.40339636702650 | -7.40339636702659 | -7.40339636702655 | -7.40339636702661 | -7.40339636702637 | -7.40339636702651 | -7.40339636702647 | -7.40339636702655 | -7.40339636702660 | -7.40339636702658 | -7.40339636702628 | -7.40339636702674 | QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | ||
| QS/regtest-admm-1/H2O-admm-emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.167643118101E+02 | -16.764311810100001 | 0 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | -0.167643118101E+02 | QS/regtest-admm-1/H2O-admm-emd.inp | ||
| QS/regtest-admm-2/CH3-BP-CAUCHY.inp | 1 | 1.0e-13 | 1.4e-14 | 7.3e+00 | -7.36936246287966 | -7.3693624628798 | 0 | -7.36936246287976 | -7.36936246287981 | -7.36936246287972 | -7.36936246287975 | -7.36936246287972 | -7.36936246287974 | -7.36936246287982 | -7.36936246287977 | -7.36936246287982 | -7.36936246287982 | -7.36936246287985 |