Input 10-bomd.03-td_restart.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138862e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908461441274994e-09 | PASS |
| Energy [step 2] | -1.058226789868628e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420499770205424e-09 | PASS |
| Energy [step 3] | -1.058222762723813e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.833140358570745e-09 | PASS |
| Energy [step 4] | -1.058219874553302e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.295998554785911e-09 | PASS |
| Forces [step 1] | -2.249842232063287e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041580030558542e-08 | PASS |
| Forces [step 2] | -2.378813081147438e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.213846506087357e-07 | PASS |
| Forces [step 3] | -2.490663507533420e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 4.698838209638012e-07 | PASS |
| Forces [step 4] | -2.574371844927680e-01 | -2.574373063428386e-01 | 1.840000000000000e-06 | 1.218500705890690e-07 | PASS |