Input 10-bomd.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626710e+01 | -1.058173966727794e+01 | 1.110000000000000e-09 | 1.010839412174391e-09 | PASS |
| Energy [step 2] | -1.058158908201928e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217422607169283e-09 | PASS |
| Energy [step 3] | -1.058145773725888e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509484176016485e-09 | PASS |
| Energy [step 4] | -1.058134609279445e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581554773925745e-09 | PASS |
| Forces [step 1] | -1.538476408166938e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994372154060e-07 | PASS |
| Forces [step 2] | -1.732218447021840e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557434871299009e-08 | PASS |
| Forces [step 3] | -1.918261822367876e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.697308754129324e-07 | PASS |
| Forces [step 4] | -2.092289487005199e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.341479036742754e-07 | PASS |