Input 10-bomd.03-td_restart.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138826e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908823818070232e-09 | PASS |
| Energy [step 2] | -1.058226789868552e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421265380003206e-09 | PASS |
| Energy [step 3] | -1.058222762686476e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.206507473573765e-09 | PASS |
| Energy [step 4] | -1.058219874432538e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 9.503635212126937e-09 | PASS |
| Forces [step 1] | -2.249842232057497e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041522126876693e-08 | PASS |
| Forces [step 2] | -2.378813084319145e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.217018213151011e-07 | PASS |
| Forces [step 3] | -2.490665923459048e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 2.282912582585173e-07 | PASS |
| Forces [step 4] | -2.574360808804230e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.225462415654910e-06 | PASS |