Input 10-bomd.03-td_restart.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138852e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908555588187482e-09 | PASS |
| Energy [step 2] | -1.058226789868947e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.417311209678701e-09 | PASS |
| Energy [step 3] | -1.058222762698057e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.090699665785905e-09 | PASS |
| Energy [step 4] | -1.058219874501518e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.813836771537353e-09 | PASS |
| Forces [step 1] | -2.249842232032896e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041276123658896e-08 | PASS |
| Forces [step 2] | -2.378813099861848e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.232560916386571e-07 | PASS |
| Forces [step 3] | -2.490668312282408e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -1.059107776479884e-08 | PASS |
| Forces [step 4] | -2.574378093543579e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -5.030115192705686e-07 | PASS |