Input 10-bomd.03-td_restart.inp
Commits >
Commit fc620b07b8352e29314cbb5cb8516e7316f53ec5 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138813e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908948163048990e-09 | PASS |
| Energy [step 2] | -1.058226789868626e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420524639201176e-09 | PASS |
| Energy [step 3] | -1.058222762783756e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.233708743115130e-09 | PASS |
| Energy [step 4] | -1.058219874670393e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 7.125088075099484e-09 | PASS |
| Forces [step 1] | -2.249842232050174e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041448896565988e-08 | PASS |
| Forces [step 2] | -2.378813089536234e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.222235302134056e-07 | PASS |
| Forces [step 3] | -2.490678015264609e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -9.808892978968586e-07 | PASS |
| Forces [step 4] | -2.574369127371256e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 3.936057130227155e-07 | PASS |