Input 16-bomd.02-td.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
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 | 1.010841188531231e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | 1.217472345160786e-09 | PASS |
| Energy [step 3] | -1.058145773725900e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | 2.509336738398815e-09 | PASS |
| Energy [step 4] | -1.058134609279473e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | 5.577971862180675e-09 | PASS |
| Forces [step 1] | -1.538476408166933e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | 1.081994399076969e-07 | PASS |
| Forces [step 2] | -1.732218447021640e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | -9.557436242424444e-08 | PASS |
| Forces [step 3] | -1.918261822586763e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | 2.696739676566473e-07 | PASS |
| Forces [step 4] | -2.092289487068056e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | 1.337028402437213e-07 | PASS |