Input 10-bomd.03-td_restart.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138844e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908639076958934e-09 | PASS |
| Energy [step 2] | -1.058226789869147e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.415307479163857e-09 | PASS |
| Energy [step 3] | -1.058222762734514e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.726132622565274e-09 | PASS |
| Energy [step 4] | -1.058219874593922e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 7.889797259963416e-09 | PASS |
| Forces [step 1] | -2.249842232028507e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041232233767175e-08 | PASS |
| Forces [step 2] | -2.378813106364171e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.239063238955840e-07 | PASS |
| Forces [step 3] | -2.490661427266375e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 6.779105255483309e-07 | PASS |
| Forces [step 4] | -2.574385911684572e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -1.284825618563801e-06 | PASS |