Input 10-bomd.03-td_restart.inp
Commits >
Commit 224605379ecf56495eac19edf712806ff1f57d89 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138821e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908868226991217e-09 | PASS |
| Energy [step 2] | -1.058226789868544e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421336434276782e-09 | PASS |
| Energy [step 3] | -1.058222762685028e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.220988334528556e-09 | PASS |
| Energy [step 4] | -1.058219874459558e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 9.233440678713123e-09 | PASS |
| Forces [step 1] | -2.249842232062476e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041571923154905e-08 | PASS |
| Forces [step 2] | -2.378813082686460e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.215385527775226e-07 | PASS |
| Forces [step 3] | -2.490665856172003e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | 2.350199626854899e-07 | PASS |
| Forces [step 4] | -2.574371983100864e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.080327522440250e-07 | PASS |