| Total number of test-cases | 4034 | 100.0% |
| Tests which require flags | 1150 | 28.5% |
| Numeric tests, ie. type ≠ 0 | 3574 | 88.6% |
| Numeric tests with fixed reference | 3576 | 88.6% |
| Numeric tests with tolerance ≤ 10-14 | 966 | 23.9% |
| Numeric tests with tolerance ≤ 10-13 | 1378 | 34.2% |
| Numeric tests with tolerance ≤ 10-12 | 2122 | 52.6% |
| Numeric tests with tolerance ≤ 10-11 | 2348 | 58.2% |
| Numeric tests with tolerance ≤ 10-10 | 2541 | 63.0% |
| Numeric tests with tolerance ≤ 10-9 | 2718 | 67.4% |
| Numeric tests with tolerance ≤ 10-8 | 2949 | 73.1% |
| Numeric tests with tolerance ≤ 10-7 | 3068 | 76.1% |
| Numeric tests with tolerance ≤ 10-6 | 3167 | 78.5% |
Click on table header to sort by column.
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-gnu-x86_64.psmp (MPICH) #failed: 1 #skipped: 4 |
Linux-gnu-x86_64.psmp (OpenMPI) #failed: 0 #skipped: 4 |
Linux-intel-x86_64.psmp (22.2) #failed: 2 #skipped: 11 |
Current Toolchain (pdbg) #failed: 0 #skipped: 0 |
Current Toolchain (psmp) #failed: 1 #skipped: 0 |
Current Toolchain (sdbg) #failed: 2 #skipped: 69 |
Current Toolchain (ssmp) #failed: 1 #skipped: 69 |
Ubuntu, GCC 10 (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 9 (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 8 (ssmp) #failed: 4 #skipped: 74 |
Ubuntu, GCC 7 (ssmp) #failed: 3 #skipped: 74 |
CUDA Pascal (psmp) #failed: 1 #skipped: 10 |
HIP Pascal (psmp) #failed: 1 #skipped: 10 |
Intel oneAPI (psmp) #failed: 3 #skipped: 11 |
OpenMPI Toolchain (psmp) #failed: 1 #skipped: 0 |
Fedora Toolchain (psmp) #failed: 2 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 1 #skipped: 1082 |
Coverage (pdbg) #failed: 1 #skipped: 0 |
Address Sanitizer #failed: 2 #skipped: 4 |
Debian, i386 (ssmp) #failed: 4 #skipped: 182 |
ARM64 #failed: 2 #skipped: 4 |
macOS on Apple M1 (psmp) #failed: 1 #skipped: 15 |
CRAY-XC40-gnu.psmp (11.2.0) #failed: 3 #skipped: 5 |
CRAY-XC50-gnu.psmp (9.3.0) #failed: 2 #skipped: 5 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-gnu-x86_64.psmp (MPICH) #failed: 1 #skipped: 4 |
Linux-gnu-x86_64.psmp (OpenMPI) #failed: 0 #skipped: 4 |
Linux-intel-x86_64.psmp (22.2) #failed: 2 #skipped: 11 |
Current Toolchain (pdbg) #failed: 0 #skipped: 0 |
Current Toolchain (psmp) #failed: 1 #skipped: 0 |
Current Toolchain (sdbg) #failed: 2 #skipped: 69 |
Current Toolchain (ssmp) #failed: 1 #skipped: 69 |
Ubuntu, GCC 10 (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 9 (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 8 (ssmp) #failed: 4 #skipped: 74 |
Ubuntu, GCC 7 (ssmp) #failed: 3 #skipped: 74 |
CUDA Pascal (psmp) #failed: 1 #skipped: 10 |
HIP Pascal (psmp) #failed: 1 #skipped: 10 |
Intel oneAPI (psmp) #failed: 3 #skipped: 11 |
OpenMPI Toolchain (psmp) #failed: 1 #skipped: 0 |
Fedora Toolchain (psmp) #failed: 2 #skipped: 0 |
Minimal arch-file (sdbg) #failed: 1 #skipped: 1082 |
Coverage (pdbg) #failed: 1 #skipped: 0 |
Address Sanitizer #failed: 2 #skipped: 4 |
Debian, i386 (ssmp) #failed: 4 #skipped: 182 |
ARM64 #failed: 2 #skipped: 4 |
macOS on Apple M1 (psmp) #failed: 1 #skipped: 15 |
CRAY-XC40-gnu.psmp (11.2.0) #failed: 3 #skipped: 5 |
CRAY-XC50-gnu.psmp (9.3.0) #failed: 2 #skipped: 5 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24338.791030114236 | -24338.79103 | 0 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | ATOM/regtest-1/Ac.inp |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5315.691187428922 | -5315.6911870000004 | 0 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | ATOM/regtest-1/Ag.inp |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -242.815232497784 | -242.81523250000001 | 0 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | ATOM/regtest-1/Al.inp |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -30427.792798442733 | -30427.792799999999 | 0 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | ATOM/regtest-1/Am.inp |
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -526.694446799817 | -526.69444680000004 | 0 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | ATOM/regtest-1/Ar.inp |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2260.822276847683 | -2260.8222770000002 | 0 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | ATOM/regtest-1/As.inp |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21838.167125322823 | -21838.167130000002 | 0 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | ATOM/regtest-1/At.inp |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19017.203789898376 | -19017.20379 | 0 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | ATOM/regtest-1/Au.inp |
| ATOM/regtest-1/B.inp | 35 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -24.642996122824 | -24.642996119999999 | 0 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | ATOM/regtest-1/B.inp |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8135.267022793152 | -8135.2670230000003 | 0 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | ATOM/regtest-1/Ba.inp |
| ATOM/regtest-1/Be.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.028666750855 | -12.028666749999999 | 0 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | ATOM/regtest-1/Be.inp |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21538.492056252682 | -21538.49206 | 0 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | ATOM/regtest-1/Bi.inp |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -29092.102935137129 | -29092.102940000001 | 0 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | ATOM/regtest-1/Bk.inp |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2573.230344502089 | -2573.2303449999999 | 0 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | ATOM/regtest-1/Br.inp |
| ATOM/regtest-1/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.800453482378 | -37.800453480000002 | 0 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | ATOM/regtest-1/C.inp |
| ATOM/regtest-1/Ca.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -36.624348718726 | -36.62434872 | 0 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | ATOM/regtest-1/Ca.inp |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4755.162250522530 | -4755.1622509999997 | 0 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | ATOM/regtest-1/Cd.inp |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7580.953295739660 | -7580.9532959999997 | 0 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | ATOM/regtest-1/Ce.inp |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32945.088998311236 | -32945.089 | 0 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | ATOM/regtest-1/Cf.inp |
| ATOM/regtest-1/Cl.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.014421996940 | -12.014422 | 0 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | ATOM/regtest-1/Cl.inp |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32145.587504856194 | -32145.587500000001 | 0 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | ATOM/regtest-1/Cm.inp |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1380.064008932941 | -1380.0640089999999 | 0 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | ATOM/regtest-1/Co.inp |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1048.280115347609 | -1048.280115 | 0 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | ATOM/regtest-1/Cr.inp |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7783.852858867027 | -7783.8528589999996 | 0 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | ATOM/regtest-1/Cs.inp |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1660.947580362269 | -1660.94758 | 0 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | ATOM/regtest-1/Cu.inp |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12424.359254432462 | -12424.35925 | 0 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | ATOM/regtest-1/Dy.inp |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13365.376348109839 | -13365.37635 | 0 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | ATOM/regtest-1/Er.inp |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -28975.418149043584 | -28975.418150000001 | 0 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | ATOM/regtest-1/Es.inp |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11038.900942216243 | -11038.90094 | 0 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | ATOM/regtest-1/Eu.inp |
| ATOM/regtest-1/F.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.155930244393 | -24.15593024 | 0 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | ATOM/regtest-1/F.inp |
| ATOM/regtest-1/Fe.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1269.185907354050 | -1269.185907 | 0 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | ATOM/regtest-1/Fe.inp |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31274.345815344659 | -31274.345819999999 | 0 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | ATOM/regtest-1/Fm.inp |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24256.533496930944 | -24256.533500000001 | 0 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | ATOM/regtest-1/Fr.inp |
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -141.305136524845 | -141.3051365 | 0 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | ATOM/regtest-1/Ga.inp |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -10382.687670791604 | -10382.687669999999 | 0 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | ATOM/regtest-1/Gd.inp |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2076.605271023545 | -2076.6052709999999 | 0 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | ATOM/regtest-1/Ge.inp |
| ATOM/regtest-1/H.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.457648648451 | -0.45764864849999998 | 0 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | ATOM/regtest-1/H.inp |
| ATOM/regtest-1/He.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.855160426154 | -2.8551604259999999 | 0 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | ATOM/regtest-1/He.inp |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14315.157855084748 | -14315.157859999999 | 0 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | ATOM/regtest-1/Hf.inp |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18489.969415112271 | -18489.969420000001 | 0 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | ATOM/regtest-1/Hg.inp |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12061.463640656326 | -12061.46364 | 0 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | ATOM/regtest-1/Ho.inp |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6277.337937891358 | -6277.3379379999997 | 0 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | ATOM/regtest-1/I.inp |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5742.002592064516 | -5742.0025919999998 | 0 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | ATOM/regtest-1/In.inp |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16809.392853649279 | -16809.39285 | 0 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | ATOM/regtest-1/Ir.inp |
| ATOM/regtest-1/K.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -599.894767798057 | -599.89476779999995 | 0 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | ATOM/regtest-1/K.inp |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1202.238539503363 | -1202.2385400000001 | 0 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | ATOM/regtest-1/Kr.inp |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8907.178393448085 | -8907.1783930000001 | 0 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | ATOM/regtest-1/La.inp |
| ATOM/regtest-1/Li.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.448964316275 | -7.4489643159999996 | 0 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | ATOM/regtest-1/Li.inp |
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -33560.761446558608 | -33560.761449999998 | 0 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | ATOM/regtest-1/Lr.inp |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13847.754838320039 | -13847.75484 | 0 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | ATOM/regtest-1/Lu.inp |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32034.920390459069 | -32034.920389999999 | 0 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | ATOM/regtest-1/Md.inp |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -199.838235999813 | -199.83823599999999 | 0 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | ATOM/regtest-1/Mg.inp |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1148.426745992361 | -1148.4267460000001 | 0 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | ATOM/regtest-1/Mn.inp |
| ATOM/regtest-1/Mo.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.280764062212 | -7.2807640620000003 | 0 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | ATOM/regtest-1/Mo.inp |
| ATOM/regtest-1/N.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -54.324392743876 | -54.32439274 | 0 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | ATOM/regtest-1/N.inp |
| ATOM/regtest-1/Na.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -162.164361900047 | -162.16436189999999 | 0 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | ATOM/regtest-1/Na.inp |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3788.706944734586 | -3788.7069449999999 | 0 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | ATOM/regtest-1/Nb.inp |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -9285.360557295497 | -9285.360557 | 0 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | ATOM/regtest-1/Nd.inp |
| ATOM/regtest-1/Ne.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -128.741292431383 | -128.74129239999999 | 0 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | ATOM/regtest-1/Ne.inp |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1507.584369129009 | -1507.5843689999999 | 0 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | ATOM/regtest-1/Ni.inp |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32781.062987846963 | -32781.062989999999 | 0 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | ATOM/regtest-1/No.inp |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -26324.227023421838 | -26324.227019999998 | 0 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | ATOM/regtest-1/Np.inp |
| ATOM/regtest-1/O.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -74.916452218172 | -74.916452219999996 | 0 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | ATOM/regtest-1/O.inp |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16293.593739778924 | -16293.59374 | 0 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | ATOM/regtest-1/Os.inp |
| ATOM/regtest-1/P.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -341.025422074612 | -341.02542210000001 | 0 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | ATOM/regtest-1/P.inp |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25009.637645804374 | -25009.637650000001 | 0 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | ATOM/regtest-1/Pa.inp |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19523.620036653581 | -19523.620040000002 | 0 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | ATOM/regtest-1/Pb.inp |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4937.941493761939 | -4937.9414939999997 | 0 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | ATOM/regtest-1/Pd.inp |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -9651.249736044852 | -9651.2497359999998 | 0 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | ATOM/regtest-1/Pm.inp |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -20670.502303047491 | -20670.5023 | 0 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | ATOM/regtest-1/Po.inp |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8895.969300207891 | -8895.9693000000007 | 0 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | ATOM/regtest-1/Pr.inp |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16995.855824396451 | -16995.855820000001 | 0 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | ATOM/regtest-1/Pt.inp |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -27028.459891878771 | -27028.459889999998 | 0 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | ATOM/regtest-1/Pu.inp |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14723.104398983784 | -14723.1044 | 0 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | ATOM/regtest-1/Ra.inp |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2936.319637163677 | -2936.3196370000001 | 0 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | ATOM/regtest-1/Rb.inp |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15779.783125021524 | -15779.78313 | 0 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | ATOM/regtest-1/Re.inp |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4682.991529519688 | -4682.9915300000002 | 0 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | ATOM/regtest-1/Rh.inp |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21819.776384259414 | -21819.776379999999 | 0 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | ATOM/regtest-1/Rn.inp |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4438.882360361475 | -4438.8823599999996 | 0 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | ATOM/regtest-1/Ru.inp |
| ATOM/regtest-1/S.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -398.093297681921 | -398.09329769999999 | 0 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | ATOM/regtest-1/S.inp |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6310.230407621436 | -6310.2304080000004 | 0 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | ATOM/regtest-1/Sb.inp |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -758.665287388325 | -758.66528740000001 | 0 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | ATOM/regtest-1/Sc.inp |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2401.120959563841 | -2401.1209600000002 | 0 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | ATOM/regtest-1/Se.inp |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -289.360567005378 | -289.360567 | 0 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | ATOM/regtest-1/Si.inp |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -10038.122558654788 | -10038.12256 | 0 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | ATOM/regtest-1/Sm.inp |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6019.814831869649 | -6019.814832 | 0 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | ATOM/regtest-1/Sn.inp |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3129.388218546485 | -3129.3882189999999 | 0 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | ATOM/regtest-1/Sr.inp |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14795.474901677364 | -14795.474899999999 | 0 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | ATOM/regtest-1/Ta.inp |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11229.649115708382 | -11229.64912 | 0 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | ATOM/regtest-1/Tb.inp |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4206.714144398905 | -4206.7141439999996 | 0 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | ATOM/regtest-1/Tc.inp |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6614.277191170443 | -6614.2771910000001 | 0 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | ATOM/regtest-1/Te.inp |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24362.665311390039 | -24362.66531 | 0 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | ATOM/regtest-1/Th.inp |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -849.069869775765 | -849.06986979999999 | 0 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | ATOM/regtest-1/Ti.inp |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18964.980392422782 | -18964.980390000001 | 0 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | ATOM/regtest-1/Tl.inp |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12943.673231341332 | -12943.67323 | 0 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | ATOM/regtest-1/Tm.inp |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25598.130377186080 | -25598.130379999999 | 0 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | ATOM/regtest-1/U.inp |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -941.660675122609 | -941.66067510000005 | 0 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | ATOM/regtest-1/V.inp |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15283.018032218348 | -15283.018029999999 | 0 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | ATOM/regtest-1/W.inp |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5307.534782330825 | -5307.5347819999997 | 0 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | ATOM/regtest-1/Xe.inp |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3333.557345854181 | -3333.5573460000001 | 0 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | ATOM/regtest-1/Y.inp |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13395.794054369167 | -13395.79405 | 0 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | ATOM/regtest-1/Yb.inp |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1699.535304184783 | -1699.535304 | 0 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | ATOM/regtest-1/Zn.inp |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3536.662607697585 | -3536.6626080000001 | 0 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | ATOM/regtest-1/Zr.inp |
| ATOM/regtest-2/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.799871796427 | -37.799871799999998 | 0 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | ATOM/regtest-2/C.inp |
| ATOM/regtest-2/C_ADMM.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.758721798835 | -37.758721799999996 | 0 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | ATOM/regtest-2/C_ADMM.inp |
| ATOM/regtest-2/C_tpss.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.801438870459 | -37.801438869999998 | 0 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | ATOM/regtest-2/C_tpss.inp |
| ATOM/regtest-2/F_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_1.inp |
| ATOM/regtest-2/F_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_2.inp |
| ATOM/regtest-2/F_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_3.inp |
| ATOM/regtest-2/F_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.517790822114 | -23.517790819999998 | 0 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | ATOM/regtest-2/F_4.inp |
| ATOM/regtest-2/F_5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.437623684262 | -23.437623680000002 | 0 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | ATOM/regtest-2/F_5.inp |
| ATOM/regtest-2/H.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.499999999830 | -0.49999999979999998 | 0 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | ATOM/regtest-2/H.inp |
| ATOM/regtest-2/He_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.399307796698 | -1.3993077970000001 | 0 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | ATOM/regtest-2/He_1.inp |
| ATOM/regtest-2/He_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.336212351224 | -1.3362123509999999 | 0 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | ATOM/regtest-2/He_2.inp |
| ATOM/regtest-2/He_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.416270865184 | -1.416270865 | 0 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | ATOM/regtest-2/He_3.inp |
| ATOM/regtest-2/He_5.inp | 35 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -1.408879880895 | -1.4088798810000001 | 0 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | ATOM/regtest-2/He_5.inp |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19601.624766751498 | -19601.624769999999 | 0 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | ATOM/regtest-2/Hg.inp |
| ATOM/regtest-2/Ru.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.9518066199 | -15.951806619999999 | 0 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | ATOM/regtest-2/Ru.inp |
| ATOM/regtest-2/Ru_basis.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.951806619855 | -15.951806619999999 | 0 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | ATOM/regtest-2/Ru_basis.inp |
| ATOM/regtest-2/Ru_conf.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.9897774741 | -15.98977747 | 0 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | ATOM/regtest-2/Ru_conf.inp |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25598.253318868672 | -25598.25332 | 0 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | ATOM/regtest-2/U.inp |
| ATOM/regtest-2/atom_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_1.inp |
| ATOM/regtest-2/atom_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.356859139125 | -0.3568591391 | 0 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | ATOM/regtest-2/atom_2.inp |
| ATOM/regtest-2/atom_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_3.inp |
| ATOM/regtest-2/atom_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.146531730136 | -0.14653173010000001 | 0 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | ATOM/regtest-2/atom_4.inp |
| ATOM/regtest-2/atom_5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_5.inp |
| ATOM/regtest-2/atom_c1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c1.inp |
| ATOM/regtest-2/atom_c2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.348633649362 | -0.34863364940000002 | 0 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | ATOM/regtest-2/atom_c2.inp |
| ATOM/regtest-2/atom_c3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c3.inp |
| ATOM/regtest-2/atom_c4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.038182392054 | -0.03818239205 | 0 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | ATOM/regtest-2/atom_c4.inp |
| ATOM/regtest-2/atom_c5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c5.inp |
| ATOM/regtest-2/slater_0.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.847630187388 | -2.847630187 | 0 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | ATOM/regtest-2/slater_0.inp |
| ATOM/regtest-2/slater_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -526.292493965897 | -526.29249400000003 | 0 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | ATOM/regtest-2/slater_1.inp |
| ATOM/regtest-2/slater_10.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.841058209720 | -2.8410582099999999 | 0 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | ATOM/regtest-2/slater_10.inp |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -24.243036046113001 | -24.243036050000001 | 0 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | ATOM/regtest-2/slater_2.inp |
| ATOM/regtest-2/slater_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.838751324071 | -2.838751324 | 0 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | ATOM/regtest-2/slater_3.inp |
| ATOM/regtest-2/slater_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 8.063992740899 | 8.0639927409999999 | 0 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | ATOM/regtest-2/slater_4.inp |
| ATOM/regtest-2/slater_5.inp | 46 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 109583.1142107928 | 109583.1142 | 0 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | ATOM/regtest-2/slater_5.inp |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 2.7e-10 | 1.5e+06 | 3762956.0625764877 | 3762956.0619999999 | 0 | 3762956.062 | 3762956.062 | 3762956.062 | 3762956.063 | 3762956.062 | 3762956.063 | 3762956.062 | 3762956.062 | 3762956.062 | 3762956.062 | 3762956.061 | 3762956.063 | 3762956.063 | 3762956.062 | 3762956.062 | 3762956.062 | 3762956.063 | 3762956.063 | 3762956.061 | 3762956.062 | 3762956.063 | 3762956.063 | 3762956.061 | 3762956.063 | ATOM/regtest-2/slater_6.inp |
| ATOM/regtest-2/slater_7.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.8616551305 | -2.8616551299999999 | 0 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | ATOM/regtest-2/slater_7.inp |
| ATOM/regtest-2/slater_8.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.1875976021 | -0.18759760210000001 | 0 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | ATOM/regtest-2/slater_8.inp |
| ATOM/regtest-2/slater_9.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -525.7615443522 | -525.76154440000005 | 0 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | 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 | -37.642908570000003 | 0 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | 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 | -1.344281338 | 0 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | ATOM/regtest-libxc/He_4.inp | |
| ATOM/regtest-pseudo/C-HF-q4-semi.inp | 56 | 1.0e-06 | 1.2e-08 | 8.5e+01 | 7.4532330859 | 7.4532330460000003 | 0 | 7.453233046 | 7.453233046 | 7.453232958 | 7.453233005 | 7.453233029 | 7.453233005 | 7.453233077 | 7.453233069 | 7.453233069 | 7.453233067 | 7.453232993 | 7.453232991 | 7.453232991 | 7.453232958 | 7.453233077 | 7.453233089 | 7.453233005 | 7.453233086 | 7.453233051 | 7.453233066 | 7.453233049 | 7.453233088 | 7.45323297 | 7.453233071 | ATOM/regtest-pseudo/C-HF-q4-semi.inp |
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 1.3e-08 | 7.5e+01 | 7.4541227593 | 7.4541227929999998 | 0 | 7.454122839 | 7.454122839 | 7.454122811 | 7.454122722 | 7.454122835 | 7.454122722 | 7.454122793 | 7.454122756 | 7.454122756 | 7.454122749 | 7.454122805 | 7.454122827 | 7.454122827 | 7.454122811 | 7.454122793 | 7.454122811 | 7.454122722 | 7.454122768 | 7.454122694 | 7.454122756 | 7.454122757 | 7.454122747 | 7.454122793 | 7.454122728 | ATOM/regtest-pseudo/C-HF-q4.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp | 56 | 1.0e-06 | 1.2e-08 | 8.3e+01 | 7.3738760034 | 7.3738759539999998 | 0 | 7.373875905 | 7.373875905 | 7.373875984 | 7.373876013 | 7.373875929 | 7.373876013 | 7.373875962 | 7.373875906 | 7.373875906 | 7.373875894 | 7.373876012 | 7.373875946 | 7.373875946 | 7.373875984 | 7.373875962 | 7.373875865 | 7.373876013 | 7.373875972 | 7.373875907 | 7.373875954 | 7.373875993 | 7.373875987 | 7.373876019 | 7.373875872 | ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-num.inp | 56 | 1.0e-06 | 1.6e-08 | 6.4e+01 | 7.3738759652 | 7.3738759619999996 | 0 | 7.373875955 | 7.373875955 | 7.373875975 | 7.373876001 | 7.373875997 | 7.373876001 | 7.373875972 | 7.373875964 | 7.373875964 | 7.373875961 | 7.373875847 | 7.373875892 | 7.373875892 | 7.373875975 | 7.373875972 | 7.373875962 | 7.373875919 | 7.373875872 | 7.373875918 | 7.37387592 | 7.373876011 | 7.373875962 | 7.373875959 | 7.373876 | ATOM/regtest-pseudo/C-rsPBE-q4-num.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp | 56 | 1.0e-06 | 1.5e-08 | 6.6e+01 | 7.3738759429 | 7.3738759419999997 | 0 | 7.373875986 | 7.373875986 | 7.373876001 | 7.37387583 | 7.373875942 | 7.37387583 | 7.373875931 | 7.373875997 | 7.373875997 | 7.373875993 | 7.373875897 | 7.373876001 | 7.373876001 | 7.373876001 | 7.373875931 | 7.373875895 | 7.37387583 | 7.373875956 | 7.373875941 | 7.373875947 | 7.37387596 | 7.373875933 | 7.373875908 | 7.373875885 | 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 | -37.747721650000003 | 0 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | ATOM/regtest-pseudo/C_basis1.inp |
| ATOM/regtest-pseudo/C_basis2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.728835366125 | -37.728835369999999 | 0 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | ATOM/regtest-pseudo/C_basis2.inp |
| ATOM/regtest-pseudo/C_basis3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.923782735900 | -13.92378274 | 0 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | ATOM/regtest-pseudo/C_basis3.inp |
| ATOM/regtest-pseudo/C_grb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.360945665362 | -5.360945665 | 0 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | ATOM/regtest-pseudo/C_grb.inp |
| ATOM/regtest-pseudo/C_grb2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.360945665362 | -5.360945665 | 0 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | ATOM/regtest-pseudo/C_grb2.inp |
| ATOM/regtest-pseudo/C_nlcc_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6.841350380260 | -6.8413503799999997 | 0 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | 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 | -6.8868383370000004 | 0 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | ATOM/regtest-pseudo/C_nlcc_2.inp |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 1.9e-04 | 2.7e+01 | 21.5230740778 | 21.52376259 | 0 | 21.52185478 | 21.52185478 | 21.52459404 | 21.52067979 | 21.51989324 | 21.52067979 | 21.52403636 | 21.52288031 | 21.52288031 | 21.52206025 | 21.51977276 | 21.5255395 | 21.5255395 | 21.52459404 | 21.52403636 | 21.52728431 | 21.52067979 | 21.52605813 | 21.52376259 | 21.52129235 | 21.5248597 | 21.52682925 | 21.52291126 | 21.52559174 | ATOM/regtest-pseudo/C_nlcc_3.inp |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 5.0e-05 | 2.3e-05 | 2.2e+00 | 1463.2383432490 | 1463.235848 | 0 | 1463.235848 | 1463.235848 | 1463.223451 | 1463.215721 | 1463.228759 | 1463.215721 | 1463.240546 | 1463.269391 | 1463.269391 | 1463.240267 | 1463.257251 | 1463.225967 | 1463.225967 | 1463.223451 | 1463.240546 | 1463.224217 | 1463.215721 | 1463.226218 | 1463.22177 | 1463.244921 | 1463.240465 | 1463.245159 | 1463.240081 | 1463.256661 | ATOM/regtest-pseudo/C_nlcc_4.inp |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 4.0e-07 | 1.4e-07 | 2.8e+00 | 2.5428630897 | 2.5428630280000002 | 0 | 2.542862911 | 2.542862911 | 2.542863129 | 2.54286309 | 2.542862996 | 2.54286309 | 2.542862907 | 2.542863107 | 2.542863107 | 2.542863267 | 2.542862664 | 2.542862914 | 2.542862914 | 2.542863129 | 2.542862907 | 2.542863265 | 2.54286309 | 2.54286301 | 2.542863028 | 2.542863332 | 2.542862772 | 2.542863141 | 2.542862997 | 2.542862997 | ATOM/regtest-pseudo/H-B3LYP-q1.inp |
| ATOM/regtest-pseudo/Li_NLCC.inp | 61 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.5527955347 | 0.55279553469999998 | 0 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | ATOM/regtest-pseudo/Li_NLCC.inp |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 6.6e-10 | 1.5e+03 | 30.4819187720 | 30.481918790000002 | 0 | 30.48191878 | 30.48191878 | 30.48191878 | 30.4819188 | 30.48191881 | 30.4819188 | 30.48191879 | 30.48191878 | 30.48191878 | 30.48191879 | 30.48191877 | 30.48191878 | 30.48191878 | 30.48191878 | 30.48191879 | 30.4819188 | 30.4819188 | 30.4819188 | 30.48191877 | 30.48191881 | 30.48191879 | 30.48191879 | 30.4819188 | 30.48191877 | ATOM/regtest-pseudo/O-B97-q6.inp |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 6.0e-08 | 1.7e+01 | 2038.8603433324 | 2038.86032 | 0 | 2038.860377 | 2038.860377 | 2038.860249 | 2038.86032 | 2038.860364 | 2038.86032 | 2038.860246 | 2038.860364 | 2038.860364 | 2038.86026 | 2038.860229 | 2038.86038 | 2038.86038 | 2038.860249 | 2038.860246 | 2038.860303 | 2038.86032 | 2038.860377 | 2038.860248 | 2038.860291 | 2038.860291 | 2038.860326 | 2038.860379 | 2038.860442 | 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 | 0.093857165310000004 | 0 | 0.09385716532 | 0.09385716532 | 0.09385716529 | 0.09385716531 | 0.09385716528 | 0.09385716531 | 0.0938571653 | 0.09385716533 | 0.09385716533 | 0.09385716531 | 0.09385716534 | 0.0938571653 | 0.0938571653 | 0.09385716529 | 0.0938571653 | 0.09385716528 | 0.09385716531 | 0.09385716529 | 0.09385716535 | 0.0938571653 | 0.09385716536 | 0.0938571653 | 0.09385716532 | 0.09385716532 | ATOM/regtest-pseudo/O_KG.inp |
| ATOM/regtest-pseudo/ecp1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.3629328020000004 | 0 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | ATOM/regtest-pseudo/ecp1.inp |
| ATOM/regtest-pseudo/ecp2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.3629328020000004 | 0 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | ATOM/regtest-pseudo/ecp2.inp |
| ATOM/regtest-pseudo/ecp3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.882766372379 | -14.882766370000001 | 0 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | ATOM/regtest-pseudo/ecp3.inp |
| ATOM/regtest-pseudo/upf1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.352864657647 | -5.3528646579999997 | 0 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | ATOM/regtest-pseudo/upf1.inp |
| ATOM/regtest-pseudo/upf2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.363886120380 | -5.3638861200000001 | 0 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | ATOM/regtest-pseudo/upf2.inp |
| DFTB/regtest-debug/ch2o_t01.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.712276774819E+00 | 0.71227677479999996 | 0 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 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 | 0.71227677479999996 | 0 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 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 | 0.75553421779999996 | 0 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 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 | 0.71875613469999999 | 0 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | DFTB/regtest-debug/ch2o_t04.inp |
| DFTB/regtest-nonscc/MoS.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290000001 | 0 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | DFTB/regtest-nonscc/MoS.inp |
| DFTB/regtest-nonscc/MoS_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290000001 | 0 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | DFTB/regtest-nonscc/MoS_atprop.inp |
| DFTB/regtest-nonscc/ch2o-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.82072731467941 | -5.8207273150000001 | 0 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | DFTB/regtest-nonscc/ch2o-1.inp |
| DFTB/regtest-nonscc/ch2o-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.82159061359821 | -5.8215906139999998 | 0 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | DFTB/regtest-nonscc/ch2o-2.inp |
| DFTB/regtest-nonscc/ch2o-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81373413468792 | -5.8137341349999998 | 0 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | DFTB/regtest-nonscc/ch2o-3.inp |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81373413468792 | -5.8137341349999998 | 0 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | DFTB/regtest-nonscc/ch2o-r.inp |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81281420275335 | -5.8128142030000003 | 0 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | DFTB/regtest-nonscc/ch2o_atprop.inp |
| DFTB/regtest-nonscc/co2_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_1.inp |
| DFTB/regtest-nonscc/co2_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_2.inp |
| DFTB/regtest-nonscc/co2_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_3.inp |
| DFTB/regtest-nonscc/h2-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-1.inp |
| DFTB/regtest-nonscc/h2-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-2.inp |
| DFTB/regtest-nonscc/h2-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-3.inp |
| DFTB/regtest-nonscc/h2-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -0.71042952969308004 | -0.71042952969999995 | 0 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | DFTB/regtest-nonscc/h2-4.inp |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -131.08636939008761 | -131.0863694 | 0 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | DFTB/regtest-nonscc/h2o-32_1.inp |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -131.07999691054360 | -131.0799969 | 0 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | DFTB/regtest-nonscc/h2o-32_2.inp |
| DFTB/regtest-nonscc/h2o-32_3.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -131.07520911566399 | -131.0752091 | 0 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | DFTB/regtest-nonscc/h2o-32_3.inp |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -131.07520911521166 | -131.0752091 | 0 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | DFTB/regtest-nonscc/h2o-32_4.inp |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -131.08636939008761 | -131.0863694 | 0 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | DFTB/regtest-nonscc/h2o-32_atprop.inp |
| DFTB/regtest-nonscc/n2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.86560729572791 | -4.8656072960000003 | 0 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | DFTB/regtest-nonscc/n2.inp |
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.83731808711857 | -4.8373180869999999 | 0 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | DFTB/regtest-nonscc/s2.inp |
| DFTB/regtest-nonscc/si_kp1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -10.06358203475393 | -10.063582029999999 | 0 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | DFTB/regtest-nonscc/si_kp1.inp |
| DFTB/regtest-scc-2/base1.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08611632954555 | -4.0861163300000003 | 0 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | DFTB/regtest-scc-2/base1.inp |
| DFTB/regtest-scc-2/base2.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08611632954554 | -4.0861163300000003 | 0 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | -4.08611633 | DFTB/regtest-scc-2/base2.inp |
| DFTB/regtest-scc-2/base3.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08519720174190 | -4.0851972019999998 | 0 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | -4.085197202 | DFTB/regtest-scc-2/base3.inp |
| DFTB/regtest-scc-2/str1.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08612900850098 | -4.0861290090000004 | 0 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | DFTB/regtest-scc-2/str1.inp |
| DFTB/regtest-scc-2/str2.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -32.67545045484238 | -32.67545045 | 0 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | DFTB/regtest-scc-2/str2.inp |
| DFTB/regtest-scc-2/str3.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08521609759106 | -4.0852160980000001 | 0 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | DFTB/regtest-scc-2/str3.inp |
| DFTB/regtest-scc/H+.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.23499952945092 | 0.2349995295 | 0 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | DFTB/regtest-scc/H+.inp |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -3.91584441338064 | -3.9158444129999999 | 0 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | -3.915844413 | DFTB/regtest-scc/c2h2_emd_mix.inp |
| DFTB/regtest-scc/c_kp1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.76936385283589 | -13.76936385 | 0 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | DFTB/regtest-scc/c_kp1.inp |
| DFTB/regtest-scc/c_kp2.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -13.76786045921772 | -13.76786046 | 0 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | DFTB/regtest-scc/c_kp2.inp |
| DFTB/regtest-scc/ch2o-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76250962732554 | -5.762509627 | 0 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | DFTB/regtest-scc/ch2o-1.inp |
| DFTB/regtest-scc/ch2o-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087368892706 | -5.7508736889999996 | 0 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | DFTB/regtest-scc/ch2o-2.inp |
| DFTB/regtest-scc/ch2o-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463060809440 | -5.7546306080000003 | 0 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | DFTB/regtest-scc/ch2o-3.inp |
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -5.75087369849484 | -5.7508736980000004 | 0 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | DFTB/regtest-scc/ch2o-4.inp |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -5.75463063389089 | -5.7546306339999997 | 0 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | DFTB/regtest-scc/ch2o-5.inp |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -5.7581776065727297 | -5.7581776070000004 | 0 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | DFTB/regtest-scc/ch2o-ot1.inp |
| DFTB/regtest-scc/ch2o-ot2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.60300975790435 | -5.6030097579999998 | 0 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | DFTB/regtest-scc/ch2o-ot2.inp |
| DFTB/regtest-scc/ch2o-ot3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.74238713882779 | -5.7423871389999999 | 0 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | DFTB/regtest-scc/ch2o-ot3.inp |
| DFTB/regtest-scc/ch2o-ot4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.71482283252281 | -5.7148228330000004 | 0 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | DFTB/regtest-scc/ch2o-ot4.inp |
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.72519022607777 | -5.7251902259999996 | 0 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | DFTB/regtest-scc/ch2o-ot6.inp |
| DFTB/regtest-scc/ch2o-p.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o-p.inp |
| DFTB/regtest-scc/ch2o-r.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o-r.inp |
| DFTB/regtest-scc/ch2o.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391751536 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o.inp |
| DFTB/regtest-scc/co.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.04980895105760 | -5.0498089510000002 | 0 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | DFTB/regtest-scc/co.inp |
| DFTB/regtest-scc/fa2_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/fa2_atprop.inp |
| DFTB/regtest-scc/fa_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463073188988 | -5.7546307319999999 | 0 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | DFTB/regtest-scc/fa_atprop.inp |
| DFTB/regtest-scc/h2o-1.inp | 1 | 4.0e-09 | 3.1e-09 | 1.3e+00 | -130.55701170331295 | -130.55701160000001 | 0 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570112 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | DFTB/regtest-scc/h2o-1.inp |
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | 7.7e-10 | 3.9e+00 | -130.54671457542995 | -130.5467146 | 0 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467147 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | DFTB/regtest-scc/h2o-2.inp |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | 6.9e-09 | 1.5e+00 | -130.53135429262704 | -130.53135449999999 | 0 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313536 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | DFTB/regtest-scc/h2o-3.inp |
| DFTB/regtest-scc/h2o-4.inp | 1 | 3.0e-09 | 2.3e-09 | 1.3e+00 | -130.55701202522684 | -130.55701199999999 | 0 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.5570117 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | DFTB/regtest-scc/h2o-4.inp |
| DFTB/regtest-scc/h2o-5.inp | 1 | 4.0e-09 | 3.1e-09 | 1.3e+00 | -130.55701170331295 | -130.55701160000001 | 0 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570112 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | DFTB/regtest-scc/h2o-5.inp |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | 2.3e-09 | 1.8e+00 | -131.25337238175840 | -131.25337250000001 | 0 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533722 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | DFTB/regtest-scc/h2o-6.inp |
| DFTB/regtest-scc/h2o-7.inp | 1 | 2.0e-08 | 1.2e-08 | 1.6e+00 | -131.26536755467674 | -131.26536759999999 | 0 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.265366 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | DFTB/regtest-scc/h2o-7.inp |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | 7.6e-10 | 5.2e+00 | -130.77763673429416 | -130.77763630000001 | 0 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776364 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | DFTB/regtest-scc/h2o-atprop1.inp |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 2.0e-08 | 1.1e-08 | 1.8e+00 | -131.68099550861825 | -131.68099549999999 | 0 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.680994 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | DFTB/regtest-scc/h2o-atprop2.inp |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 2.0e-08 | 1.1e-08 | 1.8e+00 | -131.33465894123017 | -131.33465889999999 | 0 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346574 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | DFTB/regtest-scc/h2o-atprop3.inp |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.41378146312945 | -130.41378130000001 | 0 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137818 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | DFTB/regtest-scc/h2o.inp |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 5.0e-09 | 4.6e-09 | 1.1e+00 | -130.55609410509899 | -130.5560941 | 0 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560935 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | DFTB/regtest-scc/h2o_atprop.inp |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.41378146312945 | -130.41378130000001 | 0 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137818 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | DFTB/regtest-scc/h2o_disp1.inp |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.75835628011220 | -130.75835609999999 | 0 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583566 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | DFTB/regtest-scc/h2o_disp2.inp |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -130.76542980403056 | -130.76542979999999 | 0 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | DFTB/regtest-scc/h2o_disp3.inp |
| DFTB/regtest-scc/h2o_emd.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.06522754234820 | -4.0652275419999997 | 0 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | DFTB/regtest-scc/h2o_emd.inp |
| DFTB/regtest-scc/h2o_hb_corr.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22019537999129 | -12.22019538 | 0 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | DFTB/regtest-scc/h2o_hb_corr.inp |
| DFTB/regtest-scc/h2o_hb_corr_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22019537999129 | -12.22019538 | 0 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | DFTB/regtest-scc/h2o_hb_corr_1.inp |
| DFTB/regtest-scc/h2o_hb_corr_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22963138587384 | -12.22963139 | 0 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | DFTB/regtest-scc/h2o_hb_corr_2.inp |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | 3.1e-09 | 1.6e+00 | -130.43511524831297 | -130.43511520000001 | 0 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351148 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | DFTB/regtest-scc/h2o_md.inp |
| DFTB/regtest-scc/h2o_rtp.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.06552855730937 | -4.0655285570000004 | 0 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | DFTB/regtest-scc/h2o_rtp.inp |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -5.75878702495205 | -5.7587870250000002 | 0 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | DFTB/regtest-scc/test-lsd.inp |
| DFTB/regtest-vdw/tb_d2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.85163052938608 | -5.8516305290000004 | 0 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | DFTB/regtest-vdw/tb_d2.inp |
| DFTB/regtest-vdw/tb_d3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76288772623661 | -5.7628877259999998 | 0 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | DFTB/regtest-vdw/tb_d3.inp |
| DFTB/regtest-vdw/tb_d3bj.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76508211988679 | -5.7650821199999998 | 0 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | DFTB/regtest-vdw/tb_d3bj.inp |
| DFTB/regtest-vdw/tb_uff.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463073188988 | -5.7546307319999999 | 0 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | DFTB/regtest-vdw/tb_uff.inp |
| FE/regtest-1/Solv_alch_chng.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | 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 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | 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 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | 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 | -7.3200392660000002 | 0 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | 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 | -7.2972140970000003 | 0 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | 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 | -7.141371812 | 0 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | 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 | -170.18316229999999 | 0 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | 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 | -0.21122996390000001 | 0 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | 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 | -0.41909235890000002 | 0 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | 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 | -0.4170663342 | 0 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | 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 | -0.20597402449999999 | 0 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | 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 | -0.20963492950000001 | 0 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | 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 | -1.082992226 | 0 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | 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 | 0.0063990181170000002 | 0 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 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 | 0.018320106379999999 | 0 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 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 | 0.0427871243 | 0 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 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 | -1.351015568e-05 | 0 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | 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 | -1.351015568e-05 | 0 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | 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 | 0.011877883069999999 | 0 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 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 | 0.0029592597340000002 | 0 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 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 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 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 | 0.0028067672620000002 | 0 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 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 | 0.0090635243989999996 | 0 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 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 | 0.0080109455050000004 | 0 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 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 | 0.0026833653030000001 | 0 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 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 | 0.93870101890000002 | 0 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | Fist/regtest-1-1/water_2_rescaleF.inp |
| Fist/regtest-1-2/argon_msst.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.400621469680E+03 | 400.62146969999998 | 0 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | Fist/regtest-1-2/argon_msst.inp |
| Fist/regtest-1-2/argon_msst_damped.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.393987889378E+03 | 393.98788939999997 | 0 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 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 | 0.046591311740000002 | 0 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 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 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | 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 | -1.036144564 | 0 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | 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 | -1.0113891020000001 | 0 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | 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 | -1.026383719 | 0 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | 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 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | 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 | -1.041881139 | 0 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | 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 | -0.96264611639999997 | 0 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | 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 | 0.15279914289999999 | 0 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 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 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | 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 | -1.041881139 | 0 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | 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 | -1.0415155389999999 | 0 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | Fist/regtest-1-2/deca_ala_reftraj3.inp |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 1.0e-09 | 1.0e+00 | 0.0030019318123999999 | 0.003001931812 | 0 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931815 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | Fist/regtest-1-2/ethene.inp |
| Fist/regtest-1-2/h2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2.inp |
| Fist/regtest-1-2/h2_parse.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2_parse.inp |
| Fist/regtest-1-2/h2po4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.793833783008E+01 | -7.93833783 | 0 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | 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 | -4.1732286900000002 | 0 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | 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 | -4.1732286900000002 | 0 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | 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 | -3.7951246009999999 | 0 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | 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 | -1.107906624 | 0 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | 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 | 0.0024769466639999998 | 0 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 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 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | 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 | -0.0001460912836 | 0 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | Fist/regtest-1-2/water_3_g3x3.inp |
| Fist/regtest-1-2/water_hbonds_dist.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.757996144597E-04 | 7.5799614459999995e-05 | 0 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 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 | 0.0032670902169999998 | 0 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 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 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 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 | 0.016349648000000001 | 0 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | Fist/regtest-1-3/H+.inp |
| Fist/regtest-1-3/TNF2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0277253995 | -0.027725399500000001 | 0 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | Fist/regtest-1-3/TNF2.inp |
| Fist/regtest-1-3/TNF2_OPLS.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0322667243 | -0.032266724300000001 | 0 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | Fist/regtest-1-3/TNF2_OPLS.inp |
| Fist/regtest-1-3/deca_ala_include.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | 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 | 0.00023744297349999999 | 0 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 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 | -0.61088116179999996 | 0 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | 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 | -1.244734915 | 0 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | 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 | 0.0e+00 | 2.0e+00 | -1.2447346538555231 | -1.2447346539999999 | 0 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | 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 | 0.0e+00 | 2.0e+01 | -1.2459294877174329 | -1.245929488 | 0 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.425959838400946 | -0.42595983840000001 | 0 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | 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 | -1.0231636129999999 | 0 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | 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 | 0.0e+00 | 3.0e+00 | -1.023163702783028 | -1.023163703 | 0 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | 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 | 0.0e+00 | 2.0e+02 | -1.084720514104845 | -1.084720514 | 0 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | 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 | -0.44860114010000002 | 0 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | Fist/regtest-1-3/multipole_charge.dbg_f.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f_real.inp | 11 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -0.44554830102055099 | -0.44554830099999998 | 0 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | Fist/regtest-1-3/multipole_charge.dbg_f_real.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448621623307337 | -0.44862162329999999 | 0 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.287642442896628 | -15.287642440000001 | 0 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | Fist/regtest-1-3/multipole_charge.inp |
| Fist/regtest-1-3/multipole_charge2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 6.596674009793624 | 6.5966740100000001 | 0 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | Fist/regtest-1-3/multipole_charge2.inp |
| Fist/regtest-1-3/multipole_charge3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.733060249900690 | 2.7330602499999999 | 0 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | Fist/regtest-1-3/multipole_charge3.inp |
| Fist/regtest-1-3/multipole_charge_check.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.287641646632421 | -15.287641649999999 | 0 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | 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 | -0.075070707580000007 | 0 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | 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 | -0.075069611499999994 | 0 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | 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 | -0.010818588949999999 | 0 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | 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 | -0.0020194426119999999 | 0 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | 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 | -0.001005395772 | 0 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | Fist/regtest-1-3/multipole_quadrupole.inp |
| Fist/regtest-1-3/multipole_zero.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 0.11389003560341 | 0.11389003559999999 | 0 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 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 | -0.21122996390000001 | 0 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | 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 | -1.046403931 | 0 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | 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 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-4/deca_ala_noavg.inp |
| Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | 42 | 1.0e-02 | 4.3e-04 | 2.3e+01 | 0.0000000140 | 1.3963000000000001e-08 | 0 | 1.3963e-08 | 1.3963e-08 | 1.3957e-08 | 1.3963e-08 | 1.3965e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3963e-08 | 1.3963e-08 | 1.3957e-08 | 1.3963e-08 | 1.3963e-08 | 1.3961e-08 | 1.3963e-08 | 1.3965e-08 | 1.3963e-08 | 1.3965e-08 | 1.3957e-08 | 1.3965e-08 | 1.3963e-08 | 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 | 6.9e-04 | 8.7e+00 | 3.6300000000000001e-08 | 3.6253e-08 | 0 | 3.6253e-08 | 3.6253e-08 | 3.6257e-08 | 3.6252e-08 | 3.6258e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6253e-08 | 3.6253e-08 | 3.6257e-08 | 3.6253e-08 | 3.6256e-08 | 3.6251e-08 | 3.6253e-08 | 3.6258e-08 | 3.6228e-08 | 3.6255e-08 | 3.6252e-08 | 3.6256e-08 | 3.6255e-08 | 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 | 6.0e-04 | 6.6e+00 | 5.1399999999999997e-08 | 5.1382999999999998e-08 | 0 | 5.1385e-08 | 5.1385e-08 | 5.1375e-08 | 5.1383e-08 | 5.1372e-08 | 5.1381e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1385e-08 | 5.1385e-08 | 5.1375e-08 | 5.1385e-08 | 5.1372e-08 | 5.1381e-08 | 5.1385e-08 | 5.1372e-08 | 5.1414e-08 | 5.1372e-08 | 5.1379e-08 | 5.1372e-08 | 5.1372e-08 | Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_charge.dbg_st.inp | 42 | 2.0e-03 | 1.2e-03 | 1.7e+00 | 0.000000001737 | 1.7370000000000001e-09 | 0 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.738e-09 | 1.738e-09 | 1.739e-09 | 1.738e-09 | 1.738e-09 | 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 | 0.045112539850000001 | 0 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | 0.045112873818485999 | 0.045112873820000003 | 0 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 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 | 0.0e+00 | 4.0e+01 | -2.0682219291060728 | -2.0682219289999999 | 0 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | 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 | 9.5e-04 | 6.3e+00 | 0.0000000326 | 3.2576e-08 | 0 | 3.2576e-08 | 3.2576e-08 | 3.2597e-08 | 3.2579e-08 | 3.2585e-08 | 3.2577e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2576e-08 | 3.2576e-08 | 3.2597e-08 | 3.2576e-08 | 3.2585e-08 | 3.2577e-08 | 3.2576e-08 | 3.2585e-08 | 3.2545e-08 | 3.2582e-08 | 3.258e-08 | 3.2585e-08 | 3.2585e-08 | Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.386352316921446 | -0.38635231689999999 | 0 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | Fist/regtest-1-4/multipole_dipole.dbg_f.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.386351982869722 | -0.3863519829 | 0 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp | 11 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -0.38754686934573401 | -0.38754686929999999 | 0 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_st.inp | 42 | 1.0e+00 | 1.4e-03 | 7.1e+02 | 0.0000000107 | 1.0657000000000001e-08 | 0 | 1.0655e-08 | 1.0655e-08 | 1.0657e-08 | 1.0659e-08 | 1.066e-08 | 1.0659e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0657e-08 | 1.0655e-08 | 1.066e-08 | 1.0659e-08 | 1.0655e-08 | 1.066e-08 | 1.0672e-08 | 1.066e-08 | 1.0663e-08 | 1.066e-08 | 1.066e-08 | 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 | -0.96492562120000003 | 0 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | 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 | -0.96492562120000003 | 0 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.0264752856214729 | -1.0264752859999999 | 0 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp | 42 | 7.0e-03 | 5.0e-04 | 1.4e+01 | 5.7900000000000002e-08 | 5.7912000000000003e-08 | 0 | 5.7912e-08 | 5.7912e-08 | 5.7905e-08 | 5.7912e-08 | 5.7906e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7905e-08 | 5.7912e-08 | 5.7907e-08 | 5.7912e-08 | 5.7912e-08 | 5.7906e-08 | 5.7941e-08 | 5.7907e-08 | 5.791e-08 | 5.7906e-08 | 5.7907e-08 | 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 | 0.0037566470449999999 | 0 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 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 | 0.0037555576079999998 | 0 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 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 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | Fist/regtest-1-4/water_atprop_spme.inp |
| Fist/regtest-1-4/water_charge_array.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643674836100002 | -0.00039643674840000002 | 0 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | Fist/regtest-1-4/water_charge_array.inp |
| Fist/regtest-1-4/water_charge_array_ewald.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.396497432806E-03 | -0.00039649743279999999 | 0 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | Fist/regtest-1-4/water_charge_array_ewald.inp |
| Fist/regtest-1-4/water_charge_array_pme.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643668510199999 | -0.00039643668510000002 | 0 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | Fist/regtest-1-4/water_charge_array_pme.inp |
| Fist/regtest-1-4/water_charge_no_array.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643674836100002 | -0.00039643674840000002 | 0 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | Fist/regtest-1-4/water_charge_no_array.inp |
| Fist/regtest-1-4/water_charge_no_array_ewald.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039649743280699998 | -0.00039649743279999999 | 0 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | 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 | -0.00039643668510000002 | 0 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | 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 | -0.287254065 | 0 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | 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 | -0.28691891650000001 | 0 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | 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 | -0.28397515000000001 | 0 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | 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 | -0.00018930033029999999 | 0 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | 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 | -0.00028189442119999999 | 0 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | 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 | -0.00018796991150000001 | 0 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | 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 | -14.69829146 | 0 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | 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 | -14.806845579999999 | 0 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | 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 | -14.76763731 | 0 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | 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 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 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 | 0.023954806910000001 | 0 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | Fist/regtest-10/nh3-meta-1.inp |
| Fist/regtest-10/nh3-meta-2.inp | 2 | 2.0e-10 | 0.0e+00 | 2.0e+04 | 0.0064611945330999999 | 0.006461194533 | 0 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | Fist/regtest-10/nh3-meta-2.inp |
| Fist/regtest-10/nh3-meta-3.inp | 2 | 8.0e-12 | 0.0e+00 | 8.0e+02 | 0.256487807803E-02 | 0.0025648780780000002 | 0 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | Fist/regtest-10/nh3-meta-3.inp |
| Fist/regtest-10/nh3-meta-4.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 0.015294452581499999 | 0.015294452579999999 | 0 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 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 | 0.0041927631010000004 | 0 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 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 | 0.0043452628449999996 | 0 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 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 | 0.00065499830719999998 | 0 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 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 | -0.60920807610000005 | 0 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | 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 | -0.53213359260000004 | 0 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | 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 | -0.50011389350000002 | 0 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | 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 | -0.50927288829999995 | 0 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | 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 | -0.45824461750000001 | 0 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | 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 | -0.50508632730000003 | 0 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | 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 | -0.44899668990000002 | 0 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | 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 | -0.50508632730000003 | 0 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | 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 | -0.49282365099999997 | 0 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | 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 | -0.49579163529999998 | 0 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | 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 | -0.49411187410000001 | 0 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | 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 | -0.48451106840000002 | 0 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | 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 | -0.47040739770000001 | 0 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp |
| Fist/regtest-12/H2O-constr_1_ext.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.215250233163E-04 | -2.1525023319999999e-05 | 0 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | 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 | 0.0011361676780000001 | 0 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 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 | 0.0027033989550000002 | 0 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 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 | 0.0030241043969999998 | 0 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 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 | 0.0030241043969999998 | 0 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 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 | 0.005490277321 | 0 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 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 | -4.6844218639999999 | 0 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | 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 | -4.6370990509999999 | 0 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | 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 | -4.6370990509999999 | 0 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | 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 | -4.8412027020000004 | 0 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | 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 | -5.0650140239999999 | 0 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | 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 | -4.9278652449999996 | 0 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | Fist/regtest-12/Si_tersoff.inp |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | 3.9e-07 | 5.2e+02 | -0.1961397953 | -0.19613979710000001 | 0 | -0.1961397953 | -0.1961397971 | -0.1961397842 | -0.1961398135 | -0.1961398066 | -0.196139721 | -0.1961397695 | -0.1961397846 | -0.1961397901 | -0.1961398103 | -0.1961398145 | -0.1961397929 | -0.1961397981 | -0.1961397899 | -0.1961398006 | -0.1961398067 | -0.1961398427 | -0.1961398135 | -0.1961398075 | -0.1961398059 | -0.196139779 | -0.1961398062 | -0.1961397759 | -0.1961397933 | Fist/regtest-12/argon_opt_cell.inp |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | 1.4e-05 | 5.7e+00 | -0.19517552769999999 | -0.19517285609999999 | 0 | -0.195172386 | -0.1951723828 | -0.1951755543 | -0.1951725217 | -0.1951724401 | -0.1951755973 | -0.1951755529 | -0.1951755622 | -0.1951728561 | -0.1951727233 | -0.1951725429 | -0.1951755541 | -0.1951728583 | -0.1951755553 | -0.1951725742 | -0.1951725175 | -0.1951728814 | -0.1951725217 | -0.1951724267 | -0.195172673 | -0.1951755571 | -0.1951726249 | -0.1951755596 | -0.195175549 | Fist/regtest-12/argon_opt_cell_ks.inp |
| Fist/regtest-12/argon_opt_cell_md.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1617110873 | 0.1617110873 | 0 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | Fist/regtest-12/argon_opt_cell_md.inp |
| Fist/regtest-12/bonded-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.163326996014E-02 | 0.00163326996 | 0 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 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 | -0.32170667079999998 | 0 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | 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 | 0.0016853548899999999 | 0 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | Fist/regtest-12/bonded-3.inp |
| Fist/regtest-12/ch4legendre.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000337730329915 | 0.00033773032990000001 | 0 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | Fist/regtest-12/ch4legendre.inp |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0044422066059699996 | 0.0044422066059999999 | 0 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | Fist/regtest-12/ethene_colv3.inp |
| Fist/regtest-12/interface.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.582242994901E+00 | -0.58224299489999998 | 0 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | Fist/regtest-12/interface.inp |
| Fist/regtest-12/mfi.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.433855168086E+00 | 0.43385516810000002 | 0 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | Fist/regtest-12/mfi.inp |
| Fist/regtest-12/mfi_geo.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1229559807 | 0.12295598069999999 | 0 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | Fist/regtest-12/mfi_geo.inp |
| Fist/regtest-12/mfi_geo2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0119785072 | 0.0119785072 | 0 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | Fist/regtest-12/mfi_geo2.inp |
| Fist/regtest-12/mfi_geo3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0000039863 | 3.9863000000000003e-06 | 0 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 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 | -0.44891130899999998 | 0 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | 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 | -0.61448647680000001 | 0 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | 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 | -0.55195595529999997 | 0 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | 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 | -0.55821590249999997 | 0 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | 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 | -0.54676590970000005 | 0 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | 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 | -0.55887380679999998 | 0 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | 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 | -0.44831950939999998 | 0 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | Fist/regtest-12/nh3_r4x6_ext.inp |
| Fist/regtest-12/nptf_ortho.inp | 2 | 4.0e-09 | 3.0e-09 | 1.3e+00 | -1.68009364663 | -1.6800936470000001 | 0 | -1.680093648 | -1.680093648 | -1.680093652 | -1.680093648 | -1.680093647 | -1.680093648 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093652 | -1.680093647 | -1.680093647 | -1.680093648 | -1.680093648 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093648 | -1.680093648 | -1.680093648 | Fist/regtest-12/nptf_ortho.inp |
| Fist/regtest-12/nptf_ortho_screen.inp | 2 | 8.0e-09 | 3.6e-09 | 2.2e+00 | -1.68087079556 | -1.6808707949999999 | 0 | -1.680870798 | -1.680870798 | -1.680870801 | -1.680870798 | -1.680870795 | -1.680870798 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870801 | -1.680870795 | -1.680870795 | -1.680870798 | -1.680870798 | -1.680870795 | -1.680870796 | -1.680870795 | -1.680870798 | -1.680870798 | -1.680870798 | 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 | -0.138093944 | 0 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | Fist/regtest-12/test_pair.inp |
| Fist/regtest-12/test_ub1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 3.217393655177664 | 3.217393655 | 0 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | Fist/regtest-12/test_ub1.inp |
| Fist/regtest-12/test_ub2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.580760859555949 | 2.5807608599999998 | 0 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 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 | -0.015398371609999999 | 0 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | 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 | -0.03060673736 | 0 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | 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 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | Fist/regtest-12/water_3_dist_2.inp |
| Fist/regtest-12/water_3_dist_2_restr.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.705966204146E-03 | 0.00070596620409999996 | 0 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 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 | 0.001256719512 | 0 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 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 | 0.0031359083129999998 | 0 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 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 | -0.0001504164311 | 0 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | 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 | 0.0023703629580000001 | 0 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | Fist/regtest-12/water_3_dist_mix.inp |
| Fist/regtest-12/water_3_dist_startC.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.145189973904E-03 | -0.0001451899739 | 0 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | 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 | 0.003856618103 | 0 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 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 | -0.00015168054240000001 | 0 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | 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 | 0.001134477568 | 0 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | Fist/regtest-12/water_3_rg3x3_ext.inp |
| Fist/regtest-12/water_massive.inp | 2 | 2.0e-09 | 9.3e-10 | 2.1e+00 | -6.4367113013499999 | -6.4367113030000001 | 0 | -6.436711301 | -6.436711301 | -6.436711309 | -6.436711301 | -6.436711303 | -6.436711301 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711309 | -6.436711303 | -6.436711303 | -6.436711301 | -6.436711301 | -6.436711303 | -6.436711307 | -6.436711303 | -6.436711301 | -6.436711301 | -6.436711301 | 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 | 1.3444309139999999 | 0 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 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 | 1.3511886710000001 | 0 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 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 | -0.32331721200000002 | 0 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | 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 | 0.03655409037 | 0 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 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 | 0.050504879799999999 | 0 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | Fist/regtest-13/SF6_topo_excl.inp |
| Fist/regtest-13/Si_direct_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879181363 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_direct_cell_opt.inp |
| Fist/regtest-13/Si_direct_cell_opt_sym.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879182081 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_direct_cell_opt_sym.inp |
| Fist/regtest-13/Si_geo_opt_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879181441 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_geo_opt_cell_opt.inp |
| Fist/regtest-13/Si_nosym_hexagonal.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216690411 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_nosym_hexagonal.inp |
| Fist/regtest-13/Si_nosym_hexagonal_abc.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216682144 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_nosym_hexagonal_abc.inp |
| Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216681973 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp |
| Fist/regtest-13/check_ex_14.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.005020140884419 | 0.0050201408840000001 | 0 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 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 | -17.621964120000001 | 0 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | Fist/regtest-13/pc-222.inp |
| Fist/regtest-13/si_muc_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -2.722226045365259 | -2.7222260450000002 | 0 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | 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 | 0.0050201408840000001 | 0 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 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 | -3.2302932129999999 | 0 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | Fist/regtest-14/11_exvdw_11_exei.inp |
| Fist/regtest-14/11_exvdw_12_exei.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | Fist/regtest-14/11_exvdw_12_exei.inp |
| Fist/regtest-14/12_exvdw_12_exei.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.313453412771051 | 1.313453413 | 0 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 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 | -3.6670384500000002 | 0 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | 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 | -3.6670384500000002 | 0 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | 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 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 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 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 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 | -3.2302932129999999 | 0 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | 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 | 0.01536775078 | 0 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 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 | -0.17003226199999999 | 0 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | 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 | -0.17888225129999999 | 0 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | Fist/regtest-14/argon-gle.inp |
| Fist/regtest-14/argon-gle_r.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -0.170320310331E+00 | -0.1703203103 | 0 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | 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 | -0.16956237560000001 | 0 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | 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 | -0.17462374219999999 | 0 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | Fist/regtest-14/argon-nve.inp |
| Fist/regtest-14/ignore.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.911636536623E-06 | -9.1163653659999998e-07 | 0 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | Fist/regtest-14/ignore.inp |
| Fist/regtest-14/imp_test_11.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 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 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 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 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 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 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 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 | 0.80881650940000005 | 0 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | Fist/regtest-14/lamol.inp |
| Fist/regtest-14/opbend_test.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 3.691532536434223 | 3.691532536 | 0 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | Fist/regtest-14/opbend_test.inp |
| Fist/regtest-14/water_mm3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.003534941656640 | 0.0035349416570000002 | 0 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | Fist/regtest-14/water_mm3.inp |
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 17.200199874623529 | 17.200199869999999 | 0 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | Fist/regtest-15/fixed_points.inp |
| Fist/regtest-15/metadyn1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.465672945738E-02 | -0.0046567294570000004 | 0 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | Fist/regtest-15/metadyn1.inp |
| Fist/regtest-15/metadyn2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146726946152E-02 | -0.0014672694620000001 | 0 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | Fist/regtest-15/metadyn2.inp |
| Fist/regtest-15/metadyn3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.465541396806E-02 | -0.0046554139680000002 | 0 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | Fist/regtest-15/metadyn3.inp |
| Fist/regtest-15/metadyn4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.466434098306E-02 | -0.0046643409830000003 | 0 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | Fist/regtest-15/metadyn4.inp |
| Fist/regtest-15/metadyn5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.260815657919E-02 | 0.0026081565789999998 | 0 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | Fist/regtest-15/metadyn5.inp |
| Fist/regtest-15/metadyn6.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.000190599068492 | -0.00019059906850000001 | 0 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | Fist/regtest-15/metadyn6.inp |
| Fist/regtest-15/metadyn7.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.339349055640E-03 | -0.00033934905559999999 | 0 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | Fist/regtest-15/metadyn7.inp |
| Fist/regtest-15/metadyn8.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.980940093151E-02 | 0.0098094009320000009 | 0 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | Fist/regtest-15/metadyn8.inp |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | 1.3e-10 | 1.5e+00 | -0.0075284445289499997 | -0.0075284445289999996 | 0 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.00752844453 | -0.00752844453 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | Fist/regtest-15/mtd_test0.inp |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | 2.3e-10 | 3.5e+00 | -0.0087614863493099999 | -0.0087614863489999997 | 0 | -0.00876148635 | -0.008761486349 | -0.008761486349 | -0.008761486347 | -0.008761486349 | -0.008761486349 | -0.008761486349 | -0.008761486348 | -0.008761486349 | -0.008761486348 | -0.008761486349 | -0.008761486349 | -0.008761486349 | -0.00876148635 | -0.008761486349 | -0.008761486349 | -0.008761486351 | -0.008761486347 | -0.00876148635 | -0.008761486351 | -0.008761486349 | -0.008761486351 | -0.008761486349 | -0.008761486349 | Fist/regtest-15/mtd_test0_cuthill.inp |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.0098079474489199993 | -0.0098079474489999995 | 0 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | Fist/regtest-15/mtd_test0_cuthillslow.inp |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.827793953456E-02 | -0.0082779395350000007 | 0 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | Fist/regtest-15/mtd_test0_hill.inp |
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.0097527193334199999 | -0.0097527193330000008 | 0 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | Fist/regtest-15/mtd_test0_hillslow.inp |
| Fist/regtest-16/test_gal19.inp | 11 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.717713309171477 | -2.7177133090000001 | 0 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | Fist/regtest-16/test_gal19.inp |
| Fist/regtest-16/test_gal21.inp | 11 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.729695004946153 | -2.729695005 | 0 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | Fist/regtest-16/test_gal21.inp |
| Fist/regtest-16/test_npt_ia.inp | 97 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 3.350000 | 3.3500000000000001 | 0 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | Fist/regtest-16/test_npt_ia.inp |
| Fist/regtest-2/H2O-32_NPT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.614523994245E+00 | -0.61452399420000003 | 0 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | 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 | -0.59731490570000001 | 0 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | 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 | -0.58837655259999999 | 0 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | 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 | -0.60170916289999998 | 0 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | 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 | -0.61738338179999996 | 0 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | 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 | -0.61452399420000003 | 0 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | 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 | -0.61154418129999999 | 0 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | 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 | -0.61154502129999999 | 0 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | 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 | -0.60527319850000005 | 0 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | 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 | -0.62462388540000002 | 0 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | Fist/regtest-2/H2O-32_SPME_fixed.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_clv.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -8.0220274432699995E-05 | -8.0220274430000007e-05 | 0 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | 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 | -0.0045232422260000002 | 0 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | 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 | -0.62934652970000005 | 0 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | 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 | -0.60074955399999996 | 0 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | Fist/regtest-2/H2O-32_SPME_res_1.inp |
| Fist/regtest-2/H2O-32_SPME_res_2.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.58993480332299997 | -0.58993480330000003 | 0 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | 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 | -0.59588165329999998 | 0 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | 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 | -0.60895302689999997 | 0 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | 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 | -0.61154393579999999 | 0 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | Fist/regtest-2/H2O-32_ewald.inp |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 2.6e-03 | 1.6e+00 | 1.9802000000000001e-06 | 1.978361e-06 | 0 | 1.978361e-06 | 1.978361e-06 | 1.978361e-06 | 1.978113e-06 | 1.97803e-06 | 1.981839e-06 | 1.982749e-06 | 1.982832e-06 | 1.98308e-06 | 1.982915e-06 | 1.982998e-06 | 1.97861e-06 | 1.97861e-06 | 1.978527e-06 | 1.978113e-06 | 1.97803e-06 | 1.981839e-06 | 1.978113e-06 | 1.978196e-06 | 1.983463e-06 | 1.978196e-06 | 1.978361e-06 | 1.97803e-06 | 1.978113e-06 | 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 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | Fist/regtest-2/H2O_cs_intra_debug.inp |
| Fist/regtest-2/H2O_cs_intra_geo_opt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.917699614533378 | -0.91769961450000004 | 0 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | 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 | -9.1102962240000007 | 0 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | Fist/regtest-2/nacl_wat.inp |
| Fist/regtest-2/sod.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.94215043 | 0 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | Fist/regtest-2/sod.inp |
| Fist/regtest-2/sod2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.94215043 | 0 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | Fist/regtest-2/sod2.inp |
| Fist/regtest-2/water_IPBV.inp | 2 | 1.0e-09 | 9.0e-10 | 1.1e+00 | -7.7442661855899999 | -7.7442661859999999 | 0 | -7.744266186 | -7.744266186 | -7.744266185 | -7.744266186 | -7.744266187 | -7.744266186 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266185 | -7.744266187 | -7.744266187 | -7.744266186 | -7.744266186 | -7.744266187 | -7.744266179 | -7.744266187 | -7.744266186 | -7.744266186 | -7.744266186 | Fist/regtest-2/water_IPBV.inp |
| Fist/regtest-2/water_IPBV_flex.inp | 2 | 9.0e-10 | 4.7e-10 | 1.9e+00 | -6.42809999235 | -6.4280999950000002 | 0 | -6.428099992 | -6.428099992 | -6.428099996 | -6.428099992 | -6.428099995 | -6.428099992 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099996 | -6.428099995 | -6.428099995 | -6.428099992 | -6.428099992 | -6.428099995 | -6.428099996 | -6.428099995 | -6.428099992 | -6.428099992 | -6.428099992 | Fist/regtest-2/water_IPBV_flex.inp |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | 7.9e-06 | 6.3e+02 | -0.3582893449 | -0.3565466437 | 0 | -0.3565466437 | -0.3565466437 | -0.3565462798 | -0.3565466437 | -0.3565460964 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565462798 | -0.3565466437 | -0.3565460964 | -0.3565466437 | -0.3565466437 | -0.356547971 | -0.3565438153 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -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 | -8.4800187529999995 | 0 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | Fist/regtest-3/NaCl-H2O.inp |
| Fist/regtest-3/NaCl.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.754271873807E+02 | -75.427187380000007 | 0 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | 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 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | 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 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | Fist/regtest-3/ace_ala_nme-amber.inp |
| Fist/regtest-3/ace_ala_nme.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1185300854 | -0.1185300854 | 0 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | Fist/regtest-3/ace_ala_nme.inp |
| Fist/regtest-3/agpt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.292077327941E+01 | -2.9207732790000001 | 0 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | Fist/regtest-3/agpt.inp |
| Fist/regtest-3/al2o3-res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281518554272E+03 | -281.51855430000001 | 0 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | Fist/regtest-3/al2o3-res.inp |
| Fist/regtest-3/al2o3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281494799779E+03 | -281.49479980000001 | 0 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | Fist/regtest-3/al2o3.inp |
| Fist/regtest-3/argon.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0001787063 | -0.00017870629999999999 | 0 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | Fist/regtest-3/argon.inp |
| Fist/regtest-3/cu_eam_0.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.165412608009751 | 0.16541260799999999 | 0 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 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 | -4.0971499180000004 | 0 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | 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 | -4.0967783659999997 | 0 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | 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 | -0.089118611089999994 | 0 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | 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 | 2.9359804509999998 | 0 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 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 | 0.0087319557120000002 | 0 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 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 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 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 | 0.011260028090000001 | 0 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 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 | -0.60906903469999996 | 0 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | 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 | -0.61256763530000002 | 0 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | 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 | -0.60906877660000003 | 0 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | Fist/regtest-3/nh3_dist.inp |
| Fist/regtest-3/nh3_dist_npt.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.61256754941299996 | -0.61256754940000002 | 0 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | 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 | -14.000246000000001 | 0 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | 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 | -14.163497100000001 | 0 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | 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 | -14.503402250000001 | 0 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | 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 | -14.55204355 | 0 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | 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 | -14.566276719999999 | 0 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | 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 | -14.563685789999999 | 0 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | 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 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | Fist/regtest-3/water_2_TS.inp |
| Fist/regtest-3/water_2_TS_CG.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0034700359 | -0.0034700359000000001 | 0 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | Fist/regtest-3/water_2_TS_CG.inp |
| Fist/regtest-4/H2O-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.57350090809999998 | 0 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | Fist/regtest-4/H2O-32_SPME_fp.inp |
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.5e-02 | 2.4e-02 | 1.4e+00 | 0.00104137484729 | 0.001043126139 | 0 | 0.001043487593 | 0.001043487593 | 0.001017904342 | 0.001043126139 | 0.001031178118 | 0.001043126139 | 0.001043126139 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043126139 | 0.001043126139 | 0.001031178118 | 0.001043126139 | 0.001031178118 | 0.001043487593 | 0.001043126139 | 0.001051033589 | 0.001037037464 | 0.001031178118 | 0.001031816352 | 0.001031178118 | 0.001031178118 | 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 | 0.0016073423800000001 | 0 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 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 | 0.00020025147840000001 | 0 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | Fist/regtest-4/H2O-restraint_2.inp |
| Fist/regtest-4/H2O-restraint_2r.inp | 2 | 9.0e-12 | 0.0e+00 | 9.0e+02 | 0.232271778520E-03 | 0.00023227177849999999 | 0 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | Fist/regtest-4/H2O-restraint_2r.inp |
| Fist/regtest-4/H2O-restraint_3x3.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.769155421056E-03 | 0.00076915542110000002 | 0 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 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 | -0.18818159570000001 | 0 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | Fist/regtest-4/acn.inp |
| Fist/regtest-4/acn_respa.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.161228239673E+00 | -0.1612282397 | 0 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | Fist/regtest-4/acn_respa.inp |
| Fist/regtest-4/cycbut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.146699955633E+00 | 0.14669995559999999 | 0 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | Fist/regtest-4/cycbut.inp |
| Fist/regtest-4/cyhex.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.334467445119E-01 | 0.033446744510000001 | 0 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | Fist/regtest-4/cyhex.inp |
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.00080042617086399995 | 0.00080042617090000001 | 0 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | Fist/regtest-4/ethene-ck-restraint.inp |
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.00080042617086399995 | 0.00080042617090000001 | 0 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 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 | 0.00081393113310000004 | 0 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 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 | 0.00081393113310000004 | 0 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | Fist/regtest-4/ethene-restraint2.inp |
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 4.6e-10 | 1.7e+00 | 0.0064638931085700003 | 0.0064638931090000001 | 0 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893112 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | Fist/regtest-4/ethene_colv0.inp |
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 4.6e-10 | 1.7e+00 | 0.0064656266809200004 | 0.0064656266809999998 | 0 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626684 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | Fist/regtest-4/ethene_colv1.inp |
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 8.0e-10 | 8.7e-01 | 0.0124972876295 | 0.012497287629999999 | 1 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728764 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | Fist/regtest-4/ethene_colv1_growth.inp |
| Fist/regtest-4/ethene_colv1_growth_lim.inp | 2 | 8.0e-10 | 4.6e-10 | 1.8e+00 | 0.0087716206527799993 | 0.0087716206530000004 | 0 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620657 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | Fist/regtest-4/ethene_colv1_growth_lim.inp |
| Fist/regtest-4/ethene_colv1_npt.inp | 2 | 4.0e-09 | 2.3e-09 | 1.7e+00 | 0.00171895688846 | 0.0017189568879999999 | 0 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956892 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 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 | 0.017674386850000001 | 0 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | Fist/regtest-4/ethene_colv2.inp |
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 1.5e-09 | 2.0e+00 | 0.0039278397253399997 | 0.0039278397249999999 | 0 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839731 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 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 | -0.0073479469049999996 | 0 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | 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 | 0.037910217449999999 | 0 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | Fist/regtest-4/h2o2_amber.inp |
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | 0.0e+00 | 7.0e+04 | -25.423499443424980 | -25.423499440000001 | 0 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | Fist/regtest-4/lewis.inp |
| Fist/regtest-4/loop.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.110975214201E+01 | -1.1097521420000001 | 0 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | Fist/regtest-4/loop.inp |
| Fist/regtest-4/mol_amber.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.785339124023E-02 | -0.0078533912400000003 | 0 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | 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 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 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 | 0.10366203390000001 | 0 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 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 | 0.00070966822599999996 | 0 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | Fist/regtest-4/nh3-meta-walks_1.inp |
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 0.0e+00 | 4.0e+02 | 0.0095586840152099995 | 0.0095586840150000008 | 0 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 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 | 0.011642716690000001 | 0 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | Fist/regtest-4/nh3-meta-walks_2.inp |
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 0.0e+00 | 7.0e+04 | 0.014663352649999999 | 0.014663352649999999 | 0 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | Fist/regtest-4/nh3-meta-walks_2r.inp |
| Fist/regtest-4/nh3-restraint-fixd-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0010863072 | 0.0010863072 | 0 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 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 | 0.002764791319 | 0 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 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 | 0.0050366437220000001 | 0 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 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 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | 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 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | Fist/regtest-4/nh3_bfgs_r.inp |
| Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0061030813 | -0.0061030813000000003 | 0 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -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 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | 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 | 0.034712930689999998 | 0 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | Fist/regtest-4/pentadiene.inp |
| Fist/regtest-5-vib/N3dye_geoopt.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.5616272352 | 0.56162723520000002 | 0 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | Fist/regtest-5-vib/N3dye_geoopt.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 9.5e-04 | 1.1e+00 | 1503.8296069999999 | 1505.251481 | 0 | 1505.255073 | 1505.256141 | 1503.830492 | 1505.251481 | 1505.256873 | 1505.250823 | 1505.25479 | 1505.257265 | 1505.2563 | 1503.83091 | 1503.827403 | 1505.259168 | 1505.25373 | 1503.823091 | 1505.257338 | 1505.249201 | 1505.249514 | 1505.251481 | 1505.262311 | 1503.829722 | 1505.257381 | 1505.255178 | 1503.827732 | 1503.830096 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 8.7e-09 | 2.3e+00 | 1721.1518249999999 | 1721.1518269999999 | 0 | 1721.151829 | 1721.151827 | 1721.151824 | 1721.151837 | 1721.151825 | 1721.151838 | 1721.151828 | 1721.151823 | 1721.151827 | 1721.151824 | 1721.151831 | 1721.15182 | 1721.151832 | 1721.15184 | 1721.151823 | 1721.151841 | 1721.151841 | 1721.151837 | 1721.151812 | 1721.151826 | 1721.151825 | 1721.151828 | 1721.15183 | 1721.151825 | Fist/regtest-5-vib/N3dye_vib_bfgs2.inp |
| Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.154489 | 1434.154489 | 0 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504999 | 1720.504999 | 0 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | Fist/regtest-5-vib/N3dye_vib_restart_vec.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.156631 | 1434.1566310000001 | 0 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504985 | 1720.504985 | 0 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.506967 | 1720.506967 | 0 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp |
| Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | 21 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 57.938395 | 57.938395 | 0 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp |
| Fist/regtest-5-vib/wat_freq.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq.inp |
| Fist/regtest-5-vib/wat_freq_freeze.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -37.593284 | -37.593283999999997 | 0 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | Fist/regtest-5-vib/wat_freq_freeze.inp |
| Fist/regtest-5-vib/wat_freq_norot.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq_norot.inp |
| Fist/regtest-5-vib/wat_md_vib_init.inp | 70 | 1.0e-01 | 9.5e-03 | 1.0e+01 | 165.644 | 167.18233900000001 | 0 | 167.182339 | 167.182339 | 165.643771 | 167.182339 | 167.182351 | 167.182339 | 167.182339 | 165.589698 | 165.589698 | 165.643778 | 165.643778 | 167.182339 | 167.182339 | 165.643771 | 167.182339 | 167.182351 | 167.182339 | 167.182339 | 167.18234 | 165.643773 | 167.182351 | 167.18235 | 165.643771 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | 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 | -4.6408573610000001 | 0 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | 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 | 13.039873979999999 | 0 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | Fist/regtest-5/I3.inp |
| Fist/regtest-5/JAC.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -123.353543684 | -123.3535437 | 0 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | Fist/regtest-5/JAC.inp |
| Fist/regtest-5/JAC_gen.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -125.33168188099999 | -125.33168190000001 | 0 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | Fist/regtest-5/JAC_gen.inp |
| Fist/regtest-5/JAC_us.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -123.302841454 | -123.3028415 | 0 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | Fist/regtest-5/JAC_us.inp |
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.0e+00 | 4.0e+03 | 0.10945072437 | 0.1094507244 | 0 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | Fist/regtest-5/arginine.inp |
| Fist/regtest-5/arginine0.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.1152673853 | 0 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | Fist/regtest-5/arginine0.inp |
| Fist/regtest-5/arginine_crossC.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.1152673853 | 0 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 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 | -0.21122995419999999 | 0 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | 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 | 0.73725331490000001 | 0 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 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 | -85.774794990000004 | 0 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | Fist/regtest-5/liquid.inp |
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.21873884825500001 | 0.21873884830000001 | 0 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | Fist/regtest-5/phenobenz.inp |
| Fist/regtest-5/wat125.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.201482786158E+01 | -2.0148278620000002 | 0 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | 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 | 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 | 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 | 0.0018370094329999999 | 0 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 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 | -0.01113905294 | 0 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | 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 | -97.154561169999994 | 0 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | 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 | -0.61154418129999999 | 0 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | 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 | -123.3535437 | 0 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | 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 | 1.2700337909999999 | 0 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 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 | -3.4334396549999999 | 0 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | 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 | -4.4106872309999998 | 0 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | 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 | -1.687751308 | 0 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | 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 | -7.5972794480000001 | 0 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | 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 | -4.4106872309999998 | 0 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | 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 | 0.018441937360000001 | 0 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 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 | -0.43774792849999999 | 0 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | Fist/regtest-6/cf_genpot.inp |
| Fist/regtest-6/cubane_0.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_0.inp |
| Fist/regtest-6/cubane_15.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_15.inp |
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 4.6e-10 | 1.7e+00 | 0.0064656266809200004 | 0.0064656266809999998 | 0 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626684 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 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 | 0.017674386850000001 | 0 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 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 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | 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 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | 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 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | 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 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 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 | -0.055982915090000002 | 0 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | 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 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | 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 | -0.075739572369999994 | 0 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | 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 | -0.0056102262340000002 | 0 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | 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 | -0.01384878753 | 0 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | Fist/regtest-6/siepmann_sprik_top.inp |
| Fist/regtest-6/tabpot_cgo-cgo.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.822518208510981 | 1.8225182090000001 | 0 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | Fist/regtest-6/tabpot_cgo-cgo.inp |
| Fist/regtest-6/tabpot_cgo-res.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -6.383543979427067 | -6.3835439789999997 | 0 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | Fist/regtest-6/tabpot_cgo-res.inp |
| Fist/regtest-6/tabpot_res-res.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 2.364469115541450 | 2.364469116 | 0 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | Fist/regtest-6/tabpot_res-res.inp |
| Fist/regtest-6/tabpot_total.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -2.196556655374748 | -2.1965566550000002 | 0 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | Fist/regtest-6/tabpot_total.inp |
| Fist/regtest-6/uo2_buckmorse_nve.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.507683890563E+02 | -50.768389059999997 | 0 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | 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 | 0.012433149060000001 | 0 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 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 | 0.012433149060000001 | 0 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 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 | 0.00012369535690000001 | 0 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 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 | 0.0011177681700000001 | 0 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 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 | 0.0039668862899999999 | 0 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 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 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | 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 | 0.00036783619039999999 | 0 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | Fist/regtest-6/water_3_dist_xyz.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user.inp | 47 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | Fist/regtest-7-1/UO2-2x2x2-conn_user.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.774510363915E+02 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -77.461096471996356 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -77.461096471996356 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096471996385 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096471996257 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-3.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -77.461096482422832 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -948.24095020004961 | -948.24095020000004 | 0 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | Fist/regtest-7-1/UO2-4x4x4-autofit.inp |
| Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp | 42 | 3.0e+00 | 4.8e+00 | 6.2e-01 | 4.6877e-06 | 2.3327320000000002e-06 | 8 | 2.238362e-06 | 2.304299e-06 | 2.266606e-06 | 2.502559e-06 | 2.257255e-06 | 1.3573059e-05 | 1.3619382e-05 | 1.3581925e-05 | 1.3544611e-05 | 1.352567e-05 | 1.3600772e-05 | 2.201045e-06 | 2.247855e-06 | 2.483589e-06 | 2.323285e-06 | 2.257209e-06 | 1.3573059e-05 | 2.502559e-06 | 2.332732e-06 | 1.3605488e-05 | 2.332776e-06 | 2.304203e-06 | 2.304343e-06 | 2.285498e-06 | Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp |
| Fist/regtest-7-1/uo2_nvt-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.148187064345E+02 | -14.818706430000001 | 0 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | 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 | -14.81239534 | 0 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | 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 | -0.40038217599999998 | 0 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | 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 | -7.090952132 | 0 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | 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 | -7.0869751660000002 | 0 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | 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 | -7.0793312740000003 | 0 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | 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 | -7.0832565489999997 | 0 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | 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 | -118.52048310000001 | 0 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | 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 | -118.4831922 | 0 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | 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 | -118.4476114 | 0 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | 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 | -118.5126748 | 0 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | 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 | -118.5129457 | 0 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | 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 | -118.48175550000001 | 0 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | 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 | -118.48327380000001 | 0 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | 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 | -118.4805435 | 0 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | 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 | -118.0682365 | 0 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | 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 | -118.5007665 | 0 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | 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 | -118.2649701 | 0 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | 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 | -117.9980803 | 0 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | 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 | -118.47998029999999 | 0 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | 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 | -118.4746018 | 0 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | 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 | -118.52079860000001 | 0 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | 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 | -118.4976939 | 0 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | 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 | -117.67439760000001 | 0 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | 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 | -118.5271868 | 0 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | 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 | -118.4865997 | 0 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | 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 | -118.52871469999999 | 0 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | 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 | -118.5253194 | 0 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | 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 | -118.4823043 | 0 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | 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 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | 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 | -118.45223369999999 | 0 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | 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 | -118.45636620000001 | 0 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | 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 | -118.47537199999999 | 0 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | 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 | -118.49083950000001 | 0 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | 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 | -118.4341293 | 0 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | 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 | -118.49083950000001 | 0 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | 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 | -118.48015940000001 | 0 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | 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 | -118.48260980000001 | 0 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | 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 | -118.4569796 | 0 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | 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 | -118.48015940000001 | 0 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | 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 | -118.4393371 | 0 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | 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 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | 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 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.426819124310725 | -77.426819120000005 | 0 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.401272663672373 | -77.401272660000004 | 0 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.384190547741795 | -77.38419055 | 0 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | 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 | 0.0e+00 | 1.0e+00 | -118.496049328333186 | -118.4960493 | 0 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | 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 | 0.0e+00 | 1.0e+00 | -118.466826928839851 | -118.4668269 | 0 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | 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 | 0.0e+00 | 1.0e+00 | -118.436664461699593 | -118.43666450000001 | 0 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | 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 | 0.0e+00 | 1.0e+00 | -118.419916184934948 | -118.4199162 | 0 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | 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 | 0.0e+00 | 9.0e+04 | -118.42118409576369 | -118.4211841 | 0 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | 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 | 8.4e-10 | 3.6e+00 | -118.43760091155949 | -118.437601 | 0 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.4376009 | -118.437601 | -118.437601 | -118.4376009 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | 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 | 1.7e-09 | 2.4e+00 | -118.4369699187377 | -118.43696989999999 | 0 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369697 | -118.4369699 | -118.4369699 | -118.4369697 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | 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 | -118.4402982 | 0 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402979 | -118.4402982 | -118.4402982 | -118.4402979 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | 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 | 0.0e+00 | 1.0e+00 | -118.496049653055763 | -118.4960497 | 0 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | 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 | 0.0e+00 | 1.0e+00 | -118.466826735735538 | -118.4668267 | 0 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | 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 | 0.0e+00 | 1.0e+00 | -118.436663515106090 | -118.43666349999999 | 0 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | 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 | 0.0e+00 | 1.0e+00 | -118.419914424522517 | -118.4199144 | 0 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | 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 | 0.0e+00 | 1.0e+00 | -77.447361627232752 | -77.447361630000003 | 0 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | 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 | 0.0e+00 | 1.0e+00 | -77.423550550309457 | -77.423550550000002 | 0 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | 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 | 0.0e+00 | 1.0e+00 | -118.496676418722132 | -118.4966764 | 0 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | 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 | 0.0e+00 | 1.0e+00 | -118.46820095021982 | -118.46820099999999 | 0 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | 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 | 0.0e+00 | 1.0e+00 | -77.451043466455289 | -77.451043470000002 | 0 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | 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 | 0.0e+00 | 1.0e+00 | -77.422933585101291 | -77.42293359 | 0 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | 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 | 0.0e+00 | 1.0e+00 | -118.508379553618425 | -118.5083796 | 0 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | 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 | 0.0e+00 | 1.0e+00 | -118.506726020459837 | -118.506726 | 0 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | 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 | 0.0e+00 | 1.0e+00 | -77.451036422535751 | -77.451036419999994 | 0 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | 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 | 0.0e+00 | 1.0e+00 | -77.426818554410275 | -77.426818549999993 | 0 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | 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 | 0.0e+00 | 1.0e+00 | -77.401271299843842 | -77.401271300000005 | 0 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | 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 | 0.0e+00 | 1.0e+00 | -77.384189078997920 | -77.384189079999999 | 0 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp |
| Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp | 11 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -77.223324647986928 | -77.223324649999995 | 0 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096482420359 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -77.461096482422946 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | 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 | 0.0e+00 | 2.0e+01 | -118.53015882785337 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | 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 | 0.0e+00 | 1.0e+03 | -118.530158827850585 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | 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 | 0.0e+00 | 3.0e+00 | -118.530158827854791 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096432231159 | -77.461096429999998 | 0 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -77.448416774070523 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -77.448416774069074 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.448416774070864 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.447361627232752 | -77.447361630000003 | 0 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.468476040377197 | -118.468476 | 0 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.400614122543701 | -77.40061412 | 0 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451043466455289 | -77.451043470000002 | 0 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.461799043114780 | -118.461799 | 0 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.400354384089582 | -77.400354379999996 | 0 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.463066793266336 | -118.46306679999999 | 0 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.402157165972909 | -77.402157169999995 | 0 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.463067373915493 | -118.4630674 | 0 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.402162598499288 | -77.402162599999997 | 0 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.471207246616927 | -118.47120719999999 | 0 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.045987 | 0.045987 | 0 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.041076 | 0.041076000000000001 | 0 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | 44 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.017655 | 0.017655000000000001 | 0 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 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 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp |
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -619.588154772236749 | -619.58815479999998 | 0 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | Fist/regtest-7-2/UO2-4x4x4-fixd.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.426302152735047 | -77.426302149999998 | 0 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | Fist/regtest-7-2/UO2-switch2binary_restart-1.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.379440574247923 | -77.37944057 | 0 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | Fist/regtest-7-2/UO2-switch2binary_restart-2.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.372160495540030 | -77.372160500000007 | 0 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | 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 | -1.45433971 | 0 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | Fist/regtest-8/G87.inp |
| Fist/regtest-8/G87_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145433971013E+01 | -1.45433971 | 0 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | 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 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | 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 | -1.457680673 | 0 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | Fist/regtest-8/G96_ei_scale.inp |
| Fist/regtest-8/water.inp | 2 | 9.0e-12 | 0.0e+00 | 9.0e+02 | -2.17671791223e-05 | -2.1767179120000001e-05 | 0 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | Fist/regtest-8/water.inp |
| Fist/regtest-8/water_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.210987116850E-02 | 0.0021098711689999999 | 0 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | Fist/regtest-8/water_2.inp |
| Fist/regtest-8/water_vel.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.000326955141886 | 0.00032695514190000003 | 0 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 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 | -0.59948606019999995 | 0 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | 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 | -0.59870393300000002 | 0 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | 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 | -0.60915813959999998 | 0 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | 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 | -0.60345812980000002 | 0 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | 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 | -0.60615876040000005 | 0 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | 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 | -0.59449436960000002 | 0 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | 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 | -0.59449437039999997 | 0 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | 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 | -0.44128036209999999 | 0 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | 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 | -0.40311566570000001 | 0 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | 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 | -0.40311566570000001 | 0 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | 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 | -0.60890393269999998 | 0 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | 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 | -0.60647730060000005 | 0 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | 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 | -0.60647730109999998 | 0 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp |
| Fist/regtest-allegro/Allegro_si_MD.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -305.899211744308900 | -305.89921170000002 | 0 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | Fist/regtest-allegro/Allegro_si_MD.inp | ||||||||||||||||
| Fist/regtest-allegro/Allegro_wat_gra_film_double.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2073.467026976485613 | -2073.4670270000001 | 0 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | Fist/regtest-allegro/Allegro_wat_gra_film_double.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 | -0.041088956060000001 | 0 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | 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 | -0.047447252650000001 | 0 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | 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 | -0.05752149266 | 0 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | 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 | -0.063879789069999998 | 0 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | 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 | -0.025787659680000002 | 0 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | 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 | -0.032141340839999998 | 0 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | 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 | -0.042220196270000003 | 0 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | 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 | -0.048573877260000002 | 0 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | 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 | -0.023142340849999998 | 0 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | 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 | -0.029492689749999999 | 0 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | 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 | -0.039574877449999997 | 0 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | 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 | -0.045925226159999999 | 0 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | 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 | -0.02305635067 | 0 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | 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 | -0.029406554049999999 | 0 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | 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 | -0.039488887260000001 | 0 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | 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 | -0.045839090470000003 | 0 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | 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 | -0.02734087286 | 0 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | 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 | -0.031582460520000001 | 0 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | 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 | -0.031580322449999997 | 0 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | 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 | -0.03582191002 | 0 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | 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 | -0.01203957647 | 0 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | 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 | -0.016276548710000002 | 0 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | 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 | -0.016279026070000001 | 0 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | 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 | -0.020515998210000001 | 0 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | 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 | -0.0093942576419999996 | 0 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | 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 | -0.013627897619999999 | 0 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | 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 | -0.013633707239999999 | 0 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | 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 | -0.017867347120000002 | 0 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | 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 | -0.0093082674610000006 | 0 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | 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 | -0.013541761919999999 | 0 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | 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 | -0.013547717060000001 | 0 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | 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 | -0.017781211429999999 | 0 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | 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 | -0.018760891089999999 | 0 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | 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 | -0.01982741541 | 0 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | 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 | -0.0202264653 | 0 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | 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 | -0.021292989620000001 | 0 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | 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 | -0.0034595947030000001 | 0 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | 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 | -0.0045215035979999998 | 0 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | 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 | -0.004925168911 | 0 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | 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 | -0.0059870778059999998 | 0 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | 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 | -0.00081427587529999995 | 0 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | 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 | -0.0018728525070000001 | 0 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | 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 | -0.002279850083 | 0 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | 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 | -0.003338426715 | 0 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | 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 | -0.00072828569359999998 | 0 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | 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 | -0.0017867168100000001 | 0 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | 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 | -0.0021938599020000001 | 0 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | 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 | -0.003252291018 | 0 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | 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 | -0.01536533103 | 0 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | 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 | -0.01378596931 | 0 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | 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 | -0.01536533103 | 0 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | 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 | -0.01378596931 | 0 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | 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 | -6.4034644729999996e-05 | 0 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | 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 | 0.001519942503 | 0 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 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 | -6.4034644720000006e-05 | 0 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | 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 | 0.001519942503 | 0 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 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 | 0.0025812841829999998 | 0 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 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 | 0.0041685935940000002 | 0 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 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 | 0.0025812841829999998 | 0 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 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 | 0.0041685935940000002 | 0 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 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 | 0.0026672743650000001 | 0 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 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 | 0.0042547292909999998 | 0 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 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 | 0.0026672743650000001 | 0 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 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 | 0.0042547292909999998 | 0 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 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 | -0.041787424990000002 | 0 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -0.051399456590101 | -0.051399456590000003 | 0 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | 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 | -0.058213303930000002 | 0 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -0.067825285296427 | -0.067825285299999996 | 0 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | 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 | -0.026486128599999999 | 0 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | 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 | -0.03609354478 | 0 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | 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 | -0.042912007539999998 | 0 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | 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 | -0.05251937349 | 0 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | 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 | -0.023840809769999999 | 0 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | 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 | -0.033444893689999998 | 0 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | 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 | -0.040266688719999999 | 0 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | 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 | -0.049870722399999998 | 0 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | 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 | -0.02375481959 | 0 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | 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 | -0.033358757990000001 | 0 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp | 11 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -0.040180698535282 | -0.040180698539999997 | 0 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | 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 | -0.049784586700000001 | 0 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | 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 | -0.028039341780000001 | 0 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | 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 | -0.035534664459999997 | 0 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | 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 | -0.032272133719999999 | 0 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | 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 | -0.039767406259999999 | 0 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | 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 | -0.012738045389999999 | 0 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | 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 | -0.020228752650000001 | 0 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | 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 | -0.016970837339999999 | 0 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | 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 | -0.024461494449999999 | 0 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | 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 | -0.010092726559999999 | 0 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | 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 | -0.017580101559999999 | 0 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | 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 | -0.014325518509999999 | 0 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | 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 | -0.02181284336 | 0 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | 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 | -0.010006736380000001 | 0 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | 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 | -0.017493965859999999 | 0 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -0.014239528328878001 | -0.014239528330000001 | 0 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | 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 | -0.02172670766 | 0 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | 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 | -0.019459360009999999 | 0 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | 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 | -0.02377961935 | 0 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | 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 | -0.020918276570000002 | 0 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | 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 | -0.025238485849999999 | 0 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | 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 | -0.0041580636260000001 | 0 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | 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 | -0.0084737075389999996 | 0 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | 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 | -0.0056169801819999999 | 0 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | 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 | -0.0099325740380000003 | 0 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | 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 | -0.001512744798 | 0 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | 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 | -0.0058250564480000003 | 0 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | 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 | -0.0029716613539999999 | 0 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | 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 | -0.0072839229470000001 | 0 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | 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 | -0.0014267546160000001 | 0 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | 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 | -0.0057389207500000003 | 0 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | 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 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | 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 | -0.0071977872490000001 | 0 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | 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 | -0.016063799949999999 | 0 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | 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 | -0.017738173249999999 | 0 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | 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 | -0.0160571423 | 0 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | 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 | -0.017731465540000001 | 0 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | 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 | -0.00076250356719999995 | 0 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | 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 | -0.0024322614380000002 | 0 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | 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 | -0.00075584591519999998 | 0 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | 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 | -0.0024255537280000001 | 0 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | 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 | 0.001882815261 | 0 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 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 | 0.0002163896534 | 0 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 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 | 0.0018894729129999999 | 0 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 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 | 0.00022309736270000001 | 0 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 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 | 0.0019688054420000001 | 0 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 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 | 0.00030252535070000001 | 0 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 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 | 0.0019754630939999998 | 0 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 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 | 0.00030923305999999999 | 0 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 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 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | Fist/regtest-field/efield_md.inp |
| Fist/regtest-gauss/g_d.g_d.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002890736790409 | 0.00289073679 | 0 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 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 | 0.0016761173570000001 | 0 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 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 | -0.19530442719999999 | 0 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | Fist/regtest-gauss/gc_.gcd.inp |
| Fist/regtest-gauss/gc_.gq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.240496263356153 | -0.24049626339999999 | 0 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | Fist/regtest-gauss/gc_.gq_.inp |
| Fist/regtest-gauss/gc_.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.186788602367862 | -0.1867886024 | 0 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | Fist/regtest-gauss/gc_.pcd.inp |
| Fist/regtest-gauss/gcd.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237489897094127 | -0.23748989710000001 | 0 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | Fist/regtest-gauss/gcd.gcd.inp |
| Fist/regtest-gauss/gcd.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.21080336550000001 | 0 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | Fist/regtest-gauss/gcd.pcd.inp |
| Fist/regtest-gauss/gss-gss.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.141427140569007 | -0.1414271406 | 0 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | Fist/regtest-gauss/gss-gss.inp |
| Fist/regtest-gauss/gss-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.178953914220066 | -0.17895391420000001 | 0 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | Fist/regtest-gauss/gss-gsscs.inp |
| Fist/regtest-gauss/gss-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.166636417376163 | -0.16663641739999999 | 0 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | Fist/regtest-gauss/gss-pntcs.inp |
| Fist/regtest-gauss/gsscs-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.157193249321371 | -0.1571932493 | 0 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | 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 | 0.0016761173570000001 | 0 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 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 | 0.0039120810500000002 | 0 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 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 | -0.1867886024 | 0 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | Fist/regtest-gauss/pc_.gcd.inp |
| Fist/regtest-gauss/pc_.gq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.212546527552354 | -0.21254652760000001 | 0 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | Fist/regtest-gauss/pc_.gq_.inp |
| Fist/regtest-gauss/pc_.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.190337985083343 | -0.1903379851 | 0 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | Fist/regtest-gauss/pc_.pcd.inp |
| Fist/regtest-gauss/pc_.pq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.251871329336476 | -0.2518713293 | 0 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | Fist/regtest-gauss/pc_.pq_.inp |
| Fist/regtest-gauss/pcd.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.21080336550000001 | 0 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | Fist/regtest-gauss/pcd.gcd.inp |
| Fist/regtest-gauss/pcd.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.247802765044786 | -0.24780276500000001 | 0 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | Fist/regtest-gauss/pcd.pcd.inp |
| Fist/regtest-gauss/pnt-gss.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.191065289715061 | -0.1910652897 | 0 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | Fist/regtest-gauss/pnt-gss.inp |
| Fist/regtest-gauss/pnt-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.213789292944910 | -0.21378929290000001 | 0 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | Fist/regtest-gauss/pnt-gsscs.inp |
| Fist/regtest-gauss/pnt-pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.205901899421172 | -0.2059018994 | 0 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | Fist/regtest-gauss/pnt-pnt.inp |
| Fist/regtest-gauss/pnt-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.206857725628395 | -0.20685772559999999 | 0 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | Fist/regtest-gauss/pnt-pntcs.inp |
| Fist/regtest-gauss/pntcs-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.206348926910702 | -0.20634892690000001 | 0 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | Fist/regtest-gauss/pntcs-gsscs.inp |
| Fist/regtest-gauss/pntcs-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.202570939121215 | -0.20257093910000001 | 0 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | Fist/regtest-gauss/pntcs-pntcs.inp |
| Fist/regtest-nequip/NequIP_water.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -17.194825205515503 | -17.194825210000001 | 0 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | Fist/regtest-nequip/NequIP_water.inp | ||||||||||||||||
| Fist/regtest-nequip/NequIP_water_double.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -550.638647597308932 | -550.63864760000001 | 0 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | Fist/regtest-nequip/NequIP_water_double.inp | ||||||||||||||||
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084174653557 | -35.644084169999999 | 0 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 8.0e-10 | 5.6e-10 | 1.4e+00 | -35.644084152053679 | -35.644084149999998 | 0 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408417 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408417 | -35.64408417 | -35.64408415 | -35.64408415 | -35.64408415 | 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 | 0.0e+00 | 1.0e+03 | -35.644084203937524 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | 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 | 7.1e+00 | -35.644084203808582 | -35.644084200000002 | 0 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408419 | -35.6440842 | -35.64408419 | -35.64408421 | -35.6440842 | -35.6440842 | -35.64408421 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_opt_constraint_none.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.562919201514887 | -1210.562919 | 0 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | Fist/regtest-opt/cell_opt_constraint_none.inp |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.460826328278017 | -1210.460826 | 0 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | Fist/regtest-opt/cell_opt_constraint_xy.inp |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.524637046745283 | -1210.524637 | 0 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | Fist/regtest-opt/cell_opt_constraint_z.inp |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084205321462 | -35.644084210000003 | 0 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | Fist/regtest-opt/cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084205340675 | -35.644084210000003 | 0 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 4.0e-10 | 2.8e-10 | 1.4e+00 | -35.644084195146633 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -35.644084204213243 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.4e-09 | 2.9e+00 | -35.644084195558335 | -35.644084190000001 | 0 | -35.64408419 | -35.64408419 | -35.64408414 | -35.64408418 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408418 | -35.6440842 | -35.6440842 | -35.64408419 | -35.6440842 | -35.64408419 | -35.64408421 | -35.64408417 | -35.64408418 | -35.64408419 | -35.64408419 | -35.6440842 | -35.64408419 | -35.64408419 | -35.64408417 | -35.64408419 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -129.12247913626771 | -129.12247909999999 | 0 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | Fist/regtest-opt/cell_sym_cubic.inp |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206533232612 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal.inp |
| Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206532631195 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp |
| Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206533232612 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | 7.7e-10 | 3.9e+00 | -129.28637033131494 | -129.28637029999999 | 0 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_monoclinic.inp |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -129.23692670296523 | -129.2369267 | 0 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | 7.7e-10 | 5.2e+00 | -129.28637032411459 | -129.28637029999999 | 0 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863702 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_none.inp |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -129.28636945323004 | -129.28636950000001 | 0 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | Fist/regtest-opt/cell_sym_orthorhombic.inp |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -129.03437105082563 | -129.03437109999999 | 0 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | Fist/regtest-opt/cell_sym_rhombohedral.inp |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | 1.5e-09 | 1.3e+00 | -129.2369243617301 | -129.2369243 | 0 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369244 | -129.2369244 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369244 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | Fist/regtest-opt/cell_sym_tetragonal.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | 1.5e-09 | 1.3e+00 | -129.2369243617301 | -129.2369243 | 0 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369244 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | 7.7e-09 | 2.6e+00 | -129.22195126442756 | -129.2219513 | 0 | -129.2219503 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219503 | -129.2219503 | -129.2219503 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp |
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -129.12318608682179 | -129.1231861 | 0 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | 7.7e-10 | 2.6e+00 | -129.28637032103501 | -129.28637029999999 | 0 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_triclinic.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.187394923767854 | -34.187394920000003 | 0 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | 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 | 1.3e-08 | 1.5e+00 | -34.187395701823966 | -34.187395700000003 | 0 | -34.18739569 | -34.1873957 | -34.1873957 | -34.18739574 | -34.18739536 | -34.18739571 | -34.18739585 | -34.1873957 | -34.1873957 | -34.18739525 | -34.18739534 | -34.18739546 | -34.18739571 | -34.18739571 | -34.18739576 | -34.18739534 | -34.1873957 | -34.18739574 | -34.18739572 | -34.18739577 | -34.18739572 | -34.18739555 | -34.1873957 | -34.1873957 | 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 | 0.0e+00 | 2.0e+02 | -34.187395859433593 | -34.187395860000002 | 0 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | 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 | 5.9e-10 | 3.4e+00 | -34.187395863249009 | -34.187395870000003 | 0 | -34.18739587 | -34.18739586 | -34.18739587 | -34.18739586 | -34.18739585 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739587 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739587 | -34.18739585 | -34.18739587 | -34.18739587 | 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 | 0.0e+00 | 1.0e+00 | -34.187395867233498 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.187395869049013 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -34.187395868578747 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.18739586621215 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.8e-09 | 2.3e+00 | -34.187395819688689 | -34.187395819999999 | 0 | -34.18739581 | -34.18739576 | -34.18739578 | -34.18739579 | -34.18739583 | -34.18739584 | -34.18739581 | -34.18739579 | -34.18739583 | -34.18739582 | -34.18739582 | -34.18739583 | -34.18739584 | -34.18739585 | -34.18739582 | -34.18739579 | -34.18739583 | -34.18739579 | -34.18739585 | -34.18739584 | -34.18739581 | -34.18739579 | -34.18739579 | -34.1873958 | Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775691654950 | -34.165775689999997 | 0 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | Fist/regtest-opt/cs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -34.165775860241943 | -34.165775859999997 | 0 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -34.165775838192260 | -34.165775840000002 | 0 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | Fist/regtest-opt/cs_geo_opt_cg_fit.inp |
| Fist/regtest-opt/cs_geo_opt_cg_gold.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775835825670 | -34.165775840000002 | 0 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775670048319 | -34.165775670000002 | 0 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422070543703 | -35.282422070000003 | 0 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | Fist/regtest-opt/geo_opt_bfgs.inp |
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -35.282422123859703 | -35.28242212 | 0 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | Fist/regtest-opt/geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -35.2824221258401 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_cg_fit.inp |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422125930793 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_cg_gold.inp |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422125160856 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_lbfgs.inp |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -136.663104867266583 | -136.66310490000001 | 0 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp |
| Fist/regtest-plumed2/water.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000258715302443 | -0.00025871530240000003 | 0 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | 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 | -0.0070714946440000002 | 0 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | Fist/regtest-pol/H2O-dimer-dangchang.inp |
| Fist/regtest-pol/H2OandI-dangchang.inp | 2 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.64972264736 | -2.6497226469999999 | 0 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | Fist/regtest-pol/H2OandI-dangchang.inp |
| Fist/regtest-pol/KCl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.179348645557010 | -24.179348650000001 | 0 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | Fist/regtest-pol/KCl.inp |
| Fist/regtest-pol/deca_cg.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.710872118265617 | -0.71087211829999997 | 0 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | Fist/regtest-pol/deca_cg.inp |
| Fist/regtest-pol/deca_sc.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -0.25277947127245998 | -0.2527794713 | 0 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | Fist/regtest-pol/deca_sc.inp |
| Fist/regtest-pol/ethanol_cg.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.092377428773621 | -0.092377428770000006 | 0 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | Fist/regtest-pol/ethanol_cg.inp |
| Fist/regtest-pol/ethanol_sc.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.092377428770884 | -0.092377428770000006 | 0 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | Fist/regtest-pol/ethanol_sc.inp |
| Fist/regtest-pol/fli_small1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.310083443876858 | 1.310083444 | 0 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | Fist/regtest-pol/fli_small1.inp |
| Fist/regtest-pol/fli_small2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.280532103030175 | -0.28053210299999998 | 0 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | Fist/regtest-pol/fli_small2.inp |
| Fist/regtest-pol/fli_small3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.204261021617205 | -0.20426102160000001 | 0 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | Fist/regtest-pol/fli_small3.inp |
| Fist/regtest-pol/flibe.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.117512040363E+01 | -1.1751204040000001 | 0 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | Fist/regtest-pol/flibe.inp |
| Fist/regtest-pol/nacl_cg.inp | 11 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -160.30385418395463 | -160.30385419999999 | 0 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | Fist/regtest-pol/nacl_cg.inp |
| Fist/regtest-pol/nacl_sc.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -160.30385418386331 | -160.30385419999999 | 0 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | 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 | 11.091062559999999 | 0 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 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 | 11.09106257 | 0 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 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 | 1232949.872 | 0 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | Fist/regtest-quip/Quip_Cu_LJ.inp | |||||||||||||
| Fist/regtest-spgr/zro.inp | 93 | 0.0e+00 | 0.0e+00 | 0.0e+00 | 14 | 14 | 0 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | Fist/regtest-spgr/zro.inp | |
| LIBTEST/dbcsr_blocks_01.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 20978908949.261906 | 20978908950 | 0 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | LIBTEST/dbcsr_blocks_01.inp |
| LIBTEST/dbcsr_blocks_02.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21229174127.238159 | 21229174130 | 0 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | LIBTEST/dbcsr_blocks_02.inp |
| LIBTEST/dbcsr_blocks_03.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21561533688.640675 | 21561533690 | 0 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | LIBTEST/dbcsr_blocks_03.inp |
| LIBTEST/dbcsr_blocks_04.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21304439095.77774 | 21304439100 | 0 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | LIBTEST/dbcsr_blocks_04.inp |
| LIBTEST/dbcsr_blocks_05.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21455488291.450737 | 21455488290 | 0 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | LIBTEST/dbcsr_blocks_05.inp |
| LIBTEST/dbcsr_order_N.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1910924.8949438382 | 1910924.895 | 0 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | LIBTEST/dbcsr_order_N.inp |
| LIBTEST/dbcsr_types_01.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 272584373.29241335 | 272584373.30000001 | 0 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | LIBTEST/dbcsr_types_01.inp |
| LIBTEST/dbcsr_types_02.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 272584373.29241335 | 272584373.30000001 | 0 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | LIBTEST/dbcsr_types_02.inp |
| LIBTEST/dbcsr_types_03.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 272584373.29241335 | 272584373.30000001 | 0 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | LIBTEST/dbcsr_types_03.inp |
| LIBTEST/dbcsr_types_04.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 272584373.29241335 | 272584373.30000001 | 0 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | LIBTEST/dbcsr_types_04.inp |
| LIBTEST/dbcsr_types_05.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 272584373.29241335 | 272584373.30000001 | 0 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | 272584373.3 | LIBTEST/dbcsr_types_05.inp |
| LIBTEST/dbm_blocks_01.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 20978908949.261906 | 20978908950 | 0 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | LIBTEST/dbm_blocks_01.inp |
| LIBTEST/dbm_blocks_02.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21229174127.238159 | 21229174130 | 0 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | LIBTEST/dbm_blocks_02.inp |
| LIBTEST/dbm_blocks_03.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21561533688.640675 | 21561533690 | 0 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | LIBTEST/dbm_blocks_03.inp |
| LIBTEST/dbm_blocks_04.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21304439095.77774 | 21304439100 | 0 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | LIBTEST/dbm_blocks_04.inp |
| LIBTEST/dbm_blocks_05.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21455488291.450737 | 21455488290 | 0 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | LIBTEST/dbm_blocks_05.inp |
| LIBTEST/dbm_order_N.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 1910924.8949438382 | 1910924.895 | 0 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | LIBTEST/dbm_order_N.inp |
| MC/regtest/GEMC_NVT_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.49803069 | 0.49803069 | 0 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | MC/regtest/GEMC_NVT_box1.inp |
| MC/regtest/GEMC_NpT_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.49826574 | 0.49826574000000001 | 0 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | MC/regtest/GEMC_NpT_box1.inp |
| MC/regtest/GEMC_swap_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55872200 | 0.55872200000000005 | 0 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | MC/regtest/GEMC_swap_box1.inp |
| MC/regtest/MC_QS.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -51.34794469 | -51.347944689999999 | 0 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | MC/regtest/MC_QS.inp |
| MC/regtest/MC_QS_cluster.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -123.507143733373496 | -123.5071437 | 0 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | 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 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | MC/regtest/MC_QS_restart.inp |
| MC/regtest/canonical.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55333815 | 0.55333814999999997 | 0 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | MC/regtest/canonical.inp |
| MC/regtest/canonical_bias.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.38566238 | 0.38566238000000003 | 0 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | MC/regtest/canonical_bias.inp |
| MC/regtest/hmc.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.49775342 | -2.49775342 | 0 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | MC/regtest/hmc.inp |
| MC/regtest/virial.inp | 12 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -.723498E+03 | -723.49800000000005 | 0 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | MC/regtest/virial.inp |
| NEB/regtest-1/2gly_B-NEB.inp | 10 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -0.25722568775297999 | -0.25722568779999999 | 0 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | NEB/regtest-1/2gly_B-NEB.inp |
| NEB/regtest-1/2gly_CI-NEB.inp | 10 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.18925537289823 | -0.1892553729 | 0 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | 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 | 49.324084229999997 | 0 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.2731937 | 49.2731937 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.2731937 | 49.2731937 | NEB/regtest-1/2gly_EB-NEB.inp |
| NEB/regtest-1/2gly_IT-NEB.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.38518828458623 | 0.38518828459999999 | 0 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | NEB/regtest-1/2gly_IT-NEB.inp |
| NEB/regtest-2/2gly_DIIS-DNEB.inp | 10 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -1.9198933736066299 | -1.9198933739999999 | 0 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | NEB/regtest-2/2gly_DIIS-DNEB.inp |
| NEB/regtest-2/2gly_DIIS-NEB.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -2.6272600252110601 | -2.627260025 | 0 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | NEB/regtest-2/2gly_DIIS-NEB.inp |
| NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | 10 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -1.27851383602517 | -1.2785138359999999 | 0 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | NEB/regtest-2/2gly_DIIS-OEP-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SD-2.inp | 10 | 1.0e-08 | 3.8e-09 | 2.7e+00 | -1.0649077579087201 | -1.0649077579999999 | 0 | -1.064907758 | -1.064907758 | -1.064907754 | -1.064907758 | -1.064907762 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907754 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907761 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | NEB/regtest-2/2gly_DIIS-SD-2.inp |
| NEB/regtest-2/2gly_DIIS-SD-NEB.inp | 10 | 5.0e-10 | 1.1e-10 | 4.6e+00 | -0.92697352461672 | -0.92697352460000004 | 0 | -0.9269735246 | -0.9269735246 | -0.9269735247 | -0.9269735246 | -0.9269735245 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735247 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735245 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | NEB/regtest-2/2gly_DIIS-SD-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SM.inp | 10 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 1.7582064129930699 | 1.7582064129999999 | 0 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | NEB/regtest-2/2gly_DIIS-SM.inp |
| NEB/regtest-3/2gly_IT-NEB-res.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.38518828458623 | 0.38518828459999999 | 0 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | NEB/regtest-3/2gly_IT-NEB-res.inp |
| NEB/regtest-3/2gly_IT-NEB.inp | 10 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.25218198664331998 | -0.25218198660000002 | 0 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | NEB/regtest-3/2gly_IT-NEB.inp |
| NEB/regtest-4/2gly_IT-NEB-CV-res.inp | 10 | 5.0e-07 | 2.5e-07 | 2.0e+00 | -1.79824935465504 | -1.798249355 | 0 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249356 | -1.798249355 | -1.798249354 | -1.798249354 | -1.798249354 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249356 | -1.798249355 | -1.798249355 | -1.798249354 | -1.798249355 | -1.798249355 | -1.798249801 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | NEB/regtest-4/2gly_IT-NEB-CV-res.inp |
| NEB/regtest-4/2gly_IT-NEB-CV.inp | 10 | 1.0e-06 | 6.0e-07 | 1.7e+00 | -1.7874528752835901 | -1.7874528750000001 | 0 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452876 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452876 | -1.787452876 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787453951 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | NEB/regtest-4/2gly_IT-NEB-CV.inp |
| NEB/regtest-4/NEB-MIXED.inp | 10 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -25.757218922609201 | -25.75721892 | 0 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | NEB/regtest-4/NEB-MIXED.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp | 10 | 5.0e-06 | 2.4e-06 | 2.1e+00 | -462.84445967163998 | -462.84454099999999 | 0 | -462.8442659 | -462.8441474 | -462.8450896 | -462.8445079 | -462.8445779 | -462.8445079 | -462.8443753 | -462.8440658 | -462.8440646 | -462.8446968 | -462.8439804 | -462.8441826 | -462.8443684 | -462.8453185 | -462.844541 | -462.845596 | -462.8442875 | -462.8445603 | -462.8449549 | -462.8448007 | -462.8455595 | -462.8456597 | -462.8452495 | -462.8449227 | 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 | 2.2e-10 | 4.6e-02 | -462.84379294835571 | -462.84379289999998 | 5 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.843793 | -462.8437929 | -462.843793 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.843793 | -462.843793 | -462.843793 | -462.8437929 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124841615E+04 | 3751.2484159999999 | 0 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375126784023E+04 | 3751.26784 | 0 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124235844E+04 | 3751.242358 | 0 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 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 | 3751.2423220000001 | 0 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 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 | 3751.2412439999998 | 0 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 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 | 3751.2421829999998 | 0 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 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 | 58.64880952 | 0 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | NNP/regtest-1/H2O_C-NNP_MD.inp |
| Pimd/regtest-1/h2o_cmd_nose.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 2.5049926484361770E-002 | 0.025049926480000002 | 0 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | Pimd/regtest-1/h2o_cmd_nose.inp |
| Pimd/regtest-1/h2o_cmd_pile.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 6.7246877655376420E-003 | 0.0067246877659999996 | 0 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | Pimd/regtest-1/h2o_cmd_pile.inp |
| Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 2.6566645545283095E-003 | 0.0026566645549999999 | 0 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp |
| Pimd/regtest-1/h2o_pint_constraints_exact.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 2.8127812079331727E-003 | 0.0028127812079999999 | 0 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | Pimd/regtest-1/h2o_pint_constraints_exact.inp |
| Pimd/regtest-1/h2o_pint_constraints_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 9.7527488124538198E-003 | 0.0097527488120000005 | 0 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | Pimd/regtest-1/h2o_pint_constraints_nose.inp |
| Pimd/regtest-1/h2o_pint_exact_harm.inp | 9 | 3.0e-14 | 0.0e+00 | 3.0e+00 | 2.8542777100474888E-003 | 0.0028542777099999999 | 0 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | Pimd/regtest-1/h2o_pint_exact_harm.inp |
| Pimd/regtest-1/h2o_pint_fist_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.0721132870718006E-002 | 0.01072113287 | 0 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | Pimd/regtest-1/h2o_pint_fist_nose.inp |
| Pimd/regtest-1/h2o_pint_fist_nose_restart.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.0723685835629522E-002 | 0.01072368584 | 0 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | Pimd/regtest-1/h2o_pint_fist_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.129537082566628 | -17.129537079999999 | 0 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | Pimd/regtest-1/h2o_pint_qs_nose.inp |
| Pimd/regtest-1/h2o_pint_qs_nose_restart.inp | 9 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -17.1295368929579 | -17.12953688 | 0 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | Pimd/regtest-1/h2o_pint_qs_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nve.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.137404051037059 | -17.137404050000001 | 0 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | Pimd/regtest-1/h2o_pint_qs_nve.inp |
| Pimd/regtest-1/h2o_pint_rpmd.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.1503487725277912E-002 | 0.011503487729999999 | 0 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | Pimd/regtest-1/h2o_pint_rpmd.inp |
| Pimd/regtest-1/he32_only.inp | 40 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575930000001e-05 | 0 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | Pimd/regtest-1/he32_only.inp |
| Pimd/regtest-1/he32_only_restart.inp | 40 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.4377236656991897E-005 | -1.4377236660000001e-05 | 0 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | Pimd/regtest-1/he32_only_restart.inp |
| Pimd/regtest-1/water-in-helium-lastforce.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0708166830830485E-003 | 0.0010708166829999999 | 0 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | Pimd/regtest-1/water-in-helium-lastforce.inp |
| Pimd/regtest-1/water-in-helium-restart.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0716120146125518E-003 | 0.0010716120149999999 | 0 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | Pimd/regtest-1/water-in-helium-restart.inp |
| Pimd/regtest-1/water-in-helium.inp | 9 | 7.0e-14 | 0.0e+00 | 7.0e+00 | 1.0717546824070511E-003 | 0.0010717546819999999 | 0 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | Pimd/regtest-1/water-in-helium.inp |
| Pimd/regtest-2/centroid_velocity_init.inp | 9 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.32999751991202331 | 0.32999751989999998 | 0 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | Pimd/regtest-2/centroid_velocity_init.inp |
| Pimd/regtest-2/he32_density.inp | 40 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575930000001e-05 | 0 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | Pimd/regtest-2/he32_density.inp |
| Pimd/regtest-2/he32_only_worm.inp | 40 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 3.2848032583585659E-004 | 0.00032848032580000001 | 0 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | Pimd/regtest-2/he32_only_worm.inp |
| Pimd/regtest-2/he32_only_worm_restart.inp | 40 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 3.1056893819001927E-004 | 0.0003105689382 | 0 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | Pimd/regtest-2/he32_only_worm_restart.inp |
| Pimd/regtest-2/w512_pint_gle.inp | 9 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -3.5646497002020765 | -3.5646496999999999 | 0 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | Pimd/regtest-2/w512_pint_gle.inp |
| Pimd/regtest-2/w512_pint_nose.inp | 9 | 8.0e-14 | 0.0e+00 | 8.0e+00 | 9.5780711530210407 | 9.5780711529999998 | 0 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | Pimd/regtest-2/w512_pint_nose.inp |
| Pimd/regtest-2/w512_pint_piglet.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 218.99114652708764 | 218.99114650000001 | 0 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | Pimd/regtest-2/w512_pint_piglet.inp |
| Pimd/regtest-2/w512_pint_pile.inp | 9 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 3.1079980573539614 | 3.1079980570000001 | 0 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | Pimd/regtest-2/w512_pint_pile.inp |
| Pimd/regtest-2/w512_pint_qtb_fp0.inp | 9 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 3.1097152626523572 | 3.109715263 | 0 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | Pimd/regtest-2/w512_pint_qtb_fp0.inp |
| Pimd/regtest-2/w512_pint_qtb_fp1-1.restart | 9 | 4.0e-10 | 0.0e+00 | 4.0e+04 | 3.1548759203858978 | 3.1548759199999998 | 0 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | Pimd/regtest-2/w512_pint_qtb_fp1-1.restart |
| Pimd/regtest-2/w512_pint_qtb_fp1.inp | 9 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 3.1102704018032394 | 3.1102704019999998 | 0 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | Pimd/regtest-2/w512_pint_qtb_fp1.inp |
| Pimd/regtest-2/water-in-helium-striding.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 9.2149634888323367E-002 | 0.092149634889999998 | 0 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | Pimd/regtest-2/water-in-helium-striding.inp |
| Pimd/regtest-2/water-in-helium-worm.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -4.2435303435780906E-004 | -0.00042435303439999997 | 0 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | Pimd/regtest-2/water-in-helium-worm.inp |
| Pimd/regtest-2/water-micro-helium-therminit.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0713749938279485E-003 | 0.0010713749940000001 | 0 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | Pimd/regtest-2/water-micro-helium-therminit.inp |
| Pimd/regtest-2/water-micro-helium.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0713489620190466E-003 | 0.001071348962 | 0 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 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 | -4.0735720579999999 | 0 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | QMMM/DFTB/regtest/epc_1.inp |
| QMMM/DFTB/regtest/epc_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735502369332997 | -4.0735502370000001 | 0 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | QMMM/DFTB/regtest/epc_2.inp |
| QMMM/DFTB/regtest/epc_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.1050091079608704 | -4.105009108 | 0 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | QMMM/DFTB/regtest/epc_3.inp |
| QMMM/DFTB/regtest/epc_4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735802037711499 | -4.0735802039999998 | 0 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | QMMM/DFTB/regtest/epc_4.inp |
| QMMM/DFTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.1049845014555002 | -4.1049845009999997 | 0 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | QMMM/DFTB/regtest/wdim_nonscc.inp |
| QMMM/DFTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735502369332997 | -4.0735502370000001 | 0 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | QMMM/DFTB/regtest/wdim_scc.inp |
| QMMM/DFTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.10169797261567 | -4.1016979730000003 | 0 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | QMMM/DFTB/regtest/wdimmc_nonscc.inp |
| QMMM/DFTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.07060757309577 | -4.0706075730000002 | 0 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | QMMM/DFTB/regtest/wdimmc_scc.inp |
| QMMM/QS/regtest-1/Ar-qmmm.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -5.23877205327694 | -5.2387720529999999 | 0 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | QMMM/QS/regtest-1/Ar-qmmm.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.70851092184132 | -16.708510919999998 | 0 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | -16.70851092 | QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.76034008277382 | -16.760340079999999 | 0 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | 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 | -16.59777214 | 0 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.85836829399367 | -16.858368290000001 | 0 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 1 | 9.0e-13 | 0.0e+00 | 9.0e+01 | -16.67363982385439 | -16.673639819999998 | 0 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | 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 | -17.18084344 | 0 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.1591059585 | -17.159105960000002 | 0 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | 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 | -17.18081304 | 0 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | 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 | -17.18082639 | 0 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.4328106395 | -17.43281064 | 0 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.4328106395 | -17.43281064 | 0 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.86188849951898 | -16.861888499999999 | 0 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.83342020737120 | -16.83342021 | 0 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | 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 | -16.82015049 | 0 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.86188849951898 | -16.861888499999999 | 0 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.78375982393304 | -16.78375982 | 0 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.89896479548539 | -16.898964800000002 | 0 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.87501328403041 | -16.875013280000001 | 0 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.69361998788292 | -16.693619989999998 | 0 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -50.19552620361094 | -50.195526200000003 | 0 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | 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 | -16.89848143 | 0 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | QMMM/QS/regtest-1/H2O-qmmm-none-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -33.47241414134874 | -33.472414139999998 | 0 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | 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 | 0.0e+00 | 2.0e+02 | -12.91328069126081 | -12.913280690000001 | 0 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | 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 | 0.0e+00 | 2.0e+02 | -12.91297474165067 | -12.912974739999999 | 0 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | 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 | 0.0e+00 | 2.0e+02 | -12.91332340555361 | -12.91332341 | 0 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | 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 | 0.0e+00 | 2.0e+02 | -12.91325023093564 | -12.913250229999999 | 0 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | 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 | 0.0e+00 | 2.0e+02 | -12.91299456139047 | -12.91299456 | 0 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | 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 | 0.0e+00 | 2.0e+02 | -12.91325018773841 | -12.913250189999999 | 0 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | 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 | 0.0e+00 | 2.0e+02 | -12.91325925146546 | -12.913259249999999 | 0 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | 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 | 0.0e+00 | 2.0e+02 | -12.913367183821659 | -12.91336718 | 0 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | 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 | 0.0e+00 | 2.0e+02 | -12.9133675363151 | -12.913367539999999 | 0 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | 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 | 0.0e+00 | 2.0e+02 | -12.90417644796692 | -12.90417645 | 0 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | 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 | 0.0e+00 | 2.0e+02 | -12.90712061196071 | -12.90712061 | 0 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | 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 | 0.0e+00 | 2.0e+02 | -12.90733560862245 | -12.907335610000001 | 0 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | 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 | 0.0e+00 | 8.0e+01 | -12.92642686633922 | -12.92642687 | 0 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | 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 | 0.0e+00 | 1.0e+02 | -12.922306022304049 | -12.922306020000001 | 0 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | 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 | 0.0e+00 | 1.0e+02 | -12.91849696653665 | -12.91849697 | 0 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | 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 | 0.0e+00 | 2.0e+02 | -12.91621682584684 | -12.91621683 | 0 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | 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 | 0.0e+00 | 2.0e+02 | -12.914371661785999 | -12.91437166 | 0 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | 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 | 0.0e+00 | 1.0e+02 | -12.91834967974590 | -12.91834968 | 0 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | 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 | 0.0e+00 | 1.0e+02 | -12.91820135888607 | -12.918201359999999 | 0 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | 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 | 0.0e+00 | 1.0e+02 | -12.9184714476065 | -12.91847145 | 0 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | 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 | 0.0e+00 | 1.0e+02 | -12.91841635717047 | -12.91841636 | 0 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | 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 | 0.0e+00 | 1.0e+02 | -12.91812153532482 | -12.91812154 | 0 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | 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 | 0.0e+00 | 1.0e+02 | -12.91839103491836 | -12.91839103 | 0 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | 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 | 0.0e+00 | 1.0e+02 | -12.91855954617379 | -12.918559549999999 | 0 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | 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 | 0.0e+00 | 1.0e+02 | -12.91861259602525 | -12.918612599999999 | 0 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | 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 | 0.0e+00 | 1.0e+02 | -12.91839462799581 | -12.91839463 | 0 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | 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 | 0.0e+00 | 2.0e+02 | -12.90734521130708 | -12.907345210000001 | 0 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | 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 | 0.0e+00 | 2.0e+02 | -12.912834083299121 | -12.91283408 | 0 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | 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 | 0.0e+00 | 2.0e+02 | -12.91058208430419 | -12.910582079999999 | 0 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | 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 | 0.0e+00 | 4.0e+01 | -12.94682754743678 | -12.94682755 | 0 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | 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 | 0.0e+00 | 1.0e+02 | -12.92452860733718 | -12.924528609999999 | 0 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | 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 | 0.0e+00 | 1.0e+02 | -12.92123918724425 | -12.92123919 | 0 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | 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 | 0.0e+00 | 2.0e+02 | -12.91960951301941 | -12.919609510000001 | 0 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | 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 | 0.0e+00 | 2.0e+02 | -12.91867786991166 | -12.91867787 | 0 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | 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 | -27.430559479999999 | 0 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -27.99541166137045 | -27.995411659999998 | 0 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -27.99615935897715 | -27.99615936 | 0 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 7 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -58.7819435511 | -58.781943550000001 | 0 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | 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 | -69.418645190000007 | 0 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.20640099562919 | -14.206401 | 0 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | 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 | -14.56442038 | 0 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.28646466174783 | -16.28646466 | 0 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.20640099562936 | -14.206401 | 0 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.20640099562948 | -14.206401 | 0 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.20640099562919 | -14.206401 | 0 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.93841856836989 | -14.93841857 | 0 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | -14.93841857 | 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 | -14.55938091 | 0 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | 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 | -28.231415139999999 | 0 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | QMMM/QS/regtest-3/constr.inp |
| QMMM/QS/regtest-3/constr_hb_mm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.72831524249530 | -30.728315240000001 | 0 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | QMMM/QS/regtest-3/constr_hb_mm.inp |
| QMMM/QS/regtest-3/constr_hb_qm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.55019251858206 | -30.55019252 | 0 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | QMMM/QS/regtest-3/constr_hb_qm.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -487.25602648630161 | -487.25602650000002 | 0 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -487.31898448582240 | -487.3189845 | 0 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -488.02714102063817 | -488.02714099999997 | 0 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | 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 | -17.131440980000001 | 0 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | QMMM/QS/regtest-3/water_3_dist.inp |
| QMMM/QS/regtest-4/acn-conn-1.inp | 1 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -291.88277947852032 | -291.88277950000003 | 0 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | QMMM/QS/regtest-4/acn-conn-1.inp |
| QMMM/QS/regtest-4/acn-qmmm-re.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.78512402427952 | -14.78512402 | 0 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | QMMM/QS/regtest-4/acn-qmmm-re.inp |
| QMMM/QS/regtest-4/crys_per_qmmm.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.08375440741138 | -0.083754407409999995 | 0 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | QMMM/QS/regtest-4/crys_per_qmmm.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.03306937253896 | -0.033069372540000003 | 0 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | QMMM/QS/regtest-4/crys_per_qmmm_anal.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_none.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.08375440741161 | -0.083754407409999995 | 0 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | QMMM/QS/regtest-4/crys_per_qmmm_none.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.03306936689191 | -0.03306936689 | 0 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | QMMM/QS/regtest-4/crys_per_qmmm_spln.inp |
| QMMM/QS/regtest-4/wat_nacl.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.691503876246994 | -16.691503879999999 | 0 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | QMMM/QS/regtest-4/wat_nacl.inp |
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | 75 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 0.318940758387 | 0.31894075840000002 | 0 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | ||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | 75 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 0.318940758387 | 0.31894075840000002 | 0 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | ||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | 11 | 1.0e-09 | 7.8e-10 | 1.3e+00 | -2.564762048904492 | -2.564762048 | 0 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.56476205 | -2.564762048 | -2.564762048 | -2.564762048 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | ||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | 11 | 2.0e-09 | 7.8e-10 | 2.6e+00 | -2.564762048791228 | -2.564762048 | 0 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.56476205 | -2.564762048 | -2.564762048 | -2.564762048 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | ||||||||
| QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -2.95332848940723 | -2.953328489 | 0 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | 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 | -28.042197349999999 | 0 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | |
| QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -156.88271046728136 | -156.8827105 | 0 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | |
| QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -16.93909155475008 | -16.939091550000001 | 0 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | -16.93909155 | QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | |
| QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.6043379384 | -17.604337940000001 | 0 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.11673069976103 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | 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 | 0.0e+00 | 4.0e+02 | -1.11673069976103 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.15440438005054 | -1.1544043799999999 | 0 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.11673069976121 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.11520145054562 | -1.1152014509999999 | 0 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp |
| QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -28.00745026098060 | -28.007450259999999 | 0 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp |
| QMMM/QS/regtest-shell-pol/input_rigid.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -178.836492429973987 | -178.8364924 | 0 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | QMMM/QS/regtest-shell-pol/input_rigid.inp |
| QMMM/QS/regtest-shell-pol/input_shell.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -178.836492433542986 | -178.8364924 | 0 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | 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 | -663.39728409999998 | 0 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | 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 | -481.7160599 | 0 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | 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 | -14.74473538 | 0 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | QMMM/SE/regtest/h2_dbg_-2.inp |
| QMMM/SE/regtest/h2_dbg_-2_2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -316.51427641772011 | -316.51427640000003 | 0 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | 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 | -0.0075212700619999998 | 0 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | 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 | 0.074491044359999994 | 0 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 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 | -71.383195749999999 | 0 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | 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 | -37.690492910000003 | 0 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | 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 | -37.675090740000002 | 0 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | 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 | -37.7007452 | 0 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | 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 | -70.709696829999999 | 0 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | 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 | -12.777347170000001 | 0 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | 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 | -12.79070273 | 0 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | QMMM/SE/regtest/water_3_NOwalls.inp |
| QMMM/SE/regtest/water_3_fdbg.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.94150458005100 | -348.94150459999997 | 0 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | QMMM/SE/regtest/water_3_fdbg.inp |
| QMMM/SE/regtest/water_3_fdbg_inv.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -352.12828908277055 | -352.12828910000002 | 0 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | 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 | -12.819071989999999 | 0 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | 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 | -12.81907197 | 0 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | 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 | -12.776413549999999 | 0 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | 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 | -12.78669775 | 0 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | 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 | -33.63388758 | 0 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | QMMM/SE/regtest/zwitt.inp |
| QMMM/SE/regtest_2/Si_tersoff_qmmm.inp | 3 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3418.0680930896369 | -3418.0680929999999 | 0 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | 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 | -9.130690178 | 0 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | 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 | -9.1312786320000008 | 0 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | 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 | -12.80717763 | 0 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | 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 | -12.807808639999999 | 0 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | 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 | -12.809485690000001 | 0 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | 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 | -12.80876671 | 0 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | 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 | -12.80570619 | 0 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | 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 | -12.80908136 | 0 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | QMMM/SE/regtest_2/water_g3x3_excl_qm.inp |
| QMMM/xTB/regtest/epc_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77019903377017 | -5.770199034 | 0 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | QMMM/xTB/regtest/epc_1.inp |
| QMMM/xTB/regtest/epc_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/epc_2.inp |
| QMMM/xTB/regtest/epc_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77019903377017 | -5.770199034 | 0 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | QMMM/xTB/regtest/epc_3.inp |
| QMMM/xTB/regtest/epc_4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77021119370205 | -5.7702111939999998 | 0 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | QMMM/xTB/regtest/epc_4.inp |
| QMMM/xTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/wdim_nonscc.inp |
| QMMM/xTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/wdim_scc.inp |
| QMMM/xTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76659939309740 | -5.7665993929999999 | 0 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | QMMM/xTB/regtest/wdimmc_nonscc.inp |
| QMMM/xTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76659939309740 | -5.7665993929999999 | 0 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | QMMM/xTB/regtest/wdimmc_scc.inp |
| QS/C.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -5.3386305984555102 | -5.3386305979999999 | 0 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | QS/C.inp |
| QS/regtest-LnPP2/cecl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -76.26444516652131 | -76.264445170000002 | 0 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | -76.26444517 | QS/regtest-LnPP2/cecl3.inp |
| QS/regtest-LnPP2/dycl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -83.17136751638330 | -83.171367520000004 | 0 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | -83.17136752 | QS/regtest-LnPP2/dycl3.inp |
| QS/regtest-LnPP2/ercl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -83.19729687371733 | -83.197296870000002 | 0 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | -83.19729687 | QS/regtest-LnPP2/ercl3.inp |
| QS/regtest-LnPP2/eucl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -81.11343424604722 | -81.113434249999997 | 0 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | -81.11343425 | QS/regtest-LnPP2/eucl3.inp |
| QS/regtest-LnPP2/gdcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -81.26675623128027 | -81.266756229999999 | 0 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | -81.26675623 | QS/regtest-LnPP2/gdcl3.inp |
| QS/regtest-LnPP2/hocl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -83.04046424045582 | -83.040464240000006 | 0 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | -83.04046424 | QS/regtest-LnPP2/hocl3.inp |
| QS/regtest-LnPP2/lucl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -85.69230335117535 | -85.692303350000003 | 0 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | -85.69230335 | QS/regtest-LnPP2/lucl3.inp |
| QS/regtest-LnPP2/ndcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -79.41308546259691 | -79.413085460000005 | 0 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | -79.41308546 | QS/regtest-LnPP2/ndcl3.inp |
| QS/regtest-LnPP2/pmcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -79.53254267193822 | -79.532542669999998 | 0 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | -79.53254267 | QS/regtest-LnPP2/pmcl3.inp |
| QS/regtest-LnPP2/prcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -78.70820749542273 | -78.7082075 | 0 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | -78.7082075 | QS/regtest-LnPP2/prcl3.inp |
| QS/regtest-LnPP2/smcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -80.39710557866603 | -80.397105580000002 | 0 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | -80.39710558 | QS/regtest-LnPP2/smcl3.inp |
| QS/regtest-LnPP2/tbcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -81.81087049823392 | -81.810870499999993 | 0 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | -81.8108705 | QS/regtest-LnPP2/tbcl3.inp |
| QS/regtest-LnPP2/tmcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -83.32174716552731 | -83.321747169999995 | 0 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | -83.32174717 | QS/regtest-LnPP2/tmcl3.inp |
| QS/regtest-LnPP2/ybcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -84.95478989301280 | -84.954789890000001 | 0 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | -84.95478989 | QS/regtest-LnPP2/ybcl3.inp |
| QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287967 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | |
| QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287966 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | |
| QS/regtest-admm-1/CH3-BP-NONE.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -7.36784986947964 | -7.3678498689999996 | 0 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | QS/regtest-admm-1/CH3-BP-NONE.inp | |
| QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -7.39804794172732 | -7.3980479419999998 | 0 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | |
| QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -38.83705343348557 | -38.837053429999997 | 0 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | |
| QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.40339636702633 | -7.403396367 | 0 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | |
| QS/regtest-admm-1/H2-admm-rtp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.76379607928513 | -0.76 |