Input 10-bomd.03-td_restart.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138811e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908967702974223e-09 | PASS |
| Energy [step 2] | -1.058226789868571e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421069980750872e-09 | PASS |
| Energy [step 3] | -1.058222762715457e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.916698407939293e-09 | PASS |
| Energy [step 4] | -1.058219874536920e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.459817735229080e-09 | PASS |
| Forces [step 1] | -2.249842232054510e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041492256326215e-08 | PASS |
| Forces [step 2] | -2.378813086899619e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.219598686486023e-07 | PASS |
| Forces [step 3] | -2.490669118833274e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -9.124616437428124e-08 | PASS |
| Forces [step 4] | -2.574370756480432e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 2.306947953778504e-07 | PASS |