Input 16-bomd.02-td.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626709e+01 | -1.058173966727793e+01 | 1.110000000000000e-09 | 1.010839412174391e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | 1.217470568803947e-09 | PASS |
| Energy [step 3] | -1.058145773725906e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | 2.509278118623115e-09 | PASS |
| Energy [step 4] | -1.058134609279484e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | 5.577861728056632e-09 | PASS |
| Forces [step 1] | -1.538476408166933e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | 1.081994399076969e-07 | PASS |
| Forces [step 2] | -1.732218447021792e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | -9.557437757878873e-08 | PASS |
| Forces [step 3] | -1.918261822189162e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | 2.697137277962725e-07 | PASS |
| Forces [step 4] | -2.092289485901675e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | 1.338194782762869e-07 | PASS |