Input 10-bomd.03-td_restart.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125198717584e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | -7.878762531277061e-09 | PASS |
| Energy [step 2] | -1.058226791345203e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | -7.345251518131590e-09 | PASS |
| Energy [step 3] | -1.058222763949233e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | -4.421055521675044e-09 | PASS |
| Energy [step 4] | -1.058219875620462e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | -2.375596608317210e-09 | PASS |
| Forces [step 1] | -2.249842024253112e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | 1.036521718456029e-08 | PASS |
| Forces [step 2] | -2.378810636658891e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | 1.230642041050167e-07 | PASS |
| Forces [step 3] | -2.490661465097004e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 6.741274626020921e-07 | PASS |
| Forces [step 4] | -2.574378078263468e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -5.014835081640356e-07 | PASS |