Input 10-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 | -1.058173966727794e+01 | 1.110000000000000e-09 | 1.010853623029107e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217442147094516e-09 | PASS |
| Energy [step 3] | -1.058145773725894e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509425556240785e-09 | PASS |
| Energy [step 4] | -1.058134609279458e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581417994449112e-09 | PASS |
| Forces [step 1] | -1.538476408166936e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994374374506e-07 | PASS |
| Forces [step 2] | -1.732218447022039e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557436858598223e-08 | PASS |
| Forces [step 3] | -1.918261821784409e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.697892221292797e-07 | PASS |
| Forces [step 4] | -2.092289485289253e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.343194982461604e-07 | PASS |