Input 10-bomd.03-td_restart.inp
Commits >
Commit 3f3300a09a325083399ad405019c399609c6d1c2 >
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 | 7.908871779704896e-09 | PASS |
| Energy [step 2] | -1.058226789868656e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420217329467960e-09 | PASS |
| Energy [step 3] | -1.058222762797551e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.095760423680986e-09 | PASS |
| Energy [step 4] | -1.058219874702303e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 6.805985108826462e-09 | PASS |
| Forces [step 1] | -2.249842232047675e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041423910996819e-08 | PASS |
| Forces [step 2] | -2.378813090518285e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.223217352686046e-07 | PASS |
| Forces [step 3] | -2.490676693600431e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -8.487228800591051e-07 | PASS |
| Forces [step 4] | -2.574385381027160e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -1.231759877373673e-06 | PASS |