Input 10-bomd.03-td_restart.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138815e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908926846766917e-09 | PASS |
| Energy [step 2] | -1.058226789868660e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420183578688011e-09 | PASS |
| Energy [step 3] | -1.058222762809593e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 6.975344746251722e-09 | PASS |
| Energy [step 4] | -1.058219874747528e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 6.353740644726713e-09 | PASS |
| Forces [step 1] | -2.249842232075380e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041700961601499e-08 | PASS |
| Forces [step 2] | -2.378813080854094e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.213553162127123e-07 | PASS |
| Forces [step 3] | -2.490659475040738e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | 8.731330892464140e-07 | PASS |
| Forces [step 4] | -2.574366384795166e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 6.678633219792118e-07 | PASS |