Input 10-bomd.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
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 | 1.010851846672267e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217440370737677e-09 | PASS |
| Energy [step 3] | -1.058145773725890e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509457530663894e-09 | PASS |
| Energy [step 4] | -1.058134609279452e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581483719652169e-09 | PASS |
| Forces [step 1] | -1.538476408166914e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994395746300e-07 | PASS |
| Forces [step 2] | -1.732218447022073e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557437199991803e-08 | PASS |
| Forces [step 3] | -1.918261821718068e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.697958562114522e-07 | PASS |
| Forces [step 4] | -2.092289485221984e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.343262251429778e-07 | PASS |