Input 10-bomd.03-td_restart.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138854e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908534271905410e-09 | PASS |
| Energy [step 2] | -1.058226789868818e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.418597292030427e-09 | PASS |
| Energy [step 3] | -1.058222762737480e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.696471016060968e-09 | PASS |
| Energy [step 4] | -1.058219874582903e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 7.999984674711413e-09 | PASS |
| Forces [step 1] | -2.249842232037017e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041317329586455e-08 | PASS |
| Forces [step 2] | -2.378813095434617e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.228133684749722e-07 | PASS |
| Forces [step 3] | -2.490662522436088e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | 5.683935541678231e-07 | PASS |
| Forces [step 4] | -2.574355429285816e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.763414257061058e-06 | PASS |