Input 10-bomd.02-td.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
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 | 1.217436818023998e-09 | PASS |
| Energy [step 3] | -1.058145773725912e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509240815129488e-09 | PASS |
| Energy [step 4] | -1.058134609279497e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581034301371801e-09 | PASS |
| Forces [step 1] | -1.538476408166948e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994361606942e-07 | PASS |
| Forces [step 2] | -1.732218447021415e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557430619144824e-08 | PASS |
| Forces [step 3] | -1.918261823056968e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.696619661735067e-07 | PASS |
| Forces [step 4] | -2.092289487874444e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.340609791511405e-07 | PASS |