Input 10-bomd.03-td_restart.inp
Commits >
Commit 4734601181c172f8af4ddcf257c21a40c36073a9 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138819e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908889543273290e-09 | PASS |
| Energy [step 2] | -1.058226789868541e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421370185056730e-09 | PASS |
| Energy [step 3] | -1.058222762683893e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.232344583802842e-09 | PASS |
| Energy [step 4] | -1.058219874463164e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 9.197377082159619e-09 | PASS |
| Forces [step 1] | -2.249842232060062e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041547778579677e-08 | PASS |
| Forces [step 2] | -2.378813083658357e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.216357424782544e-07 | PASS |
| Forces [step 3] | -2.490665837982286e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 2.368389344364896e-07 | PASS |
| Forces [step 4] | -2.574370493071798e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 2.570356588127432e-07 | PASS |