Input 10-bomd.03-td_restart.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138846e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908619537033701e-09 | PASS |
| Energy [step 2] | -1.058226789868942e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.417357394956525e-09 | PASS |
| Energy [step 3] | -1.058222762698056e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.090712100283781e-09 | PASS |
| Energy [step 4] | -1.058219874510719e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.721825039970099e-09 | PASS |
| Forces [step 1] | -2.249842232033767e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041284825031852e-08 | PASS |
| Forces [step 2] | -2.378813099902545e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.232601613276874e-07 | PASS |
| Forces [step 3] | -2.490668312408058e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -1.060364282490234e-08 | PASS |
| Forces [step 4] | -2.574381755668999e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -8.692240612839797e-07 | PASS |