Input 10-bomd.03-td_restart.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138823e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908850463422823e-09 | PASS |
| Energy [step 2] | -1.058226789868566e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421125047812893e-09 | PASS |
| Energy [step 3] | -1.058222762697510e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.096172621208098e-09 | PASS |
| Energy [step 4] | -1.058219874484690e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.982116384004257e-09 | PASS |
| Forces [step 1] | -2.249842232066176e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041608921337200e-08 | PASS |
| Forces [step 2] | -2.378813081643819e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.214342887356779e-07 | PASS |
| Forces [step 3] | -2.490665995930744e-01 | -2.490668206371630e-01 | 1.230000000000000e-06 | 2.210440885885845e-07 | PASS |
| Forces [step 4] | -2.574358022394651e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.504103373572985e-06 | PASS |