Input 10-bomd.03-td_restart.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138809e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908990795613136e-09 | PASS |
| Energy [step 2] | -1.058226789868669e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420092984489202e-09 | PASS |
| Energy [step 3] | -1.058222762816784e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 6.903434268679121e-09 | PASS |
| Energy [step 4] | -1.058219874739481e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 6.434211385908384e-09 | PASS |
| Forces [step 1] | -2.249842232077157e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041718725169893e-08 | PASS |
| Forces [step 2] | -2.378813080872661e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.213571728941876e-07 | PASS |
| Forces [step 3] | -2.490658602635215e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 9.603736414731667e-07 | PASS |
| Forces [step 4] | -2.574369615183513e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 3.448244873527351e-07 | PASS |