Input 10-bomd.02-td.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
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] | -1.058145773725908e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509279894979954e-09 | PASS |
| Energy [step 4] | -1.058134609279489e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581110684715895e-09 | PASS |
| Forces [step 1] | -1.538476408166992e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994318030688e-07 | PASS |
| Forces [step 2] | -1.732218447021569e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557432159579271e-08 | PASS |
| Forces [step 3] | -1.918261822623337e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.697053292921581e-07 | PASS |
| Forces [step 4] | -2.092289486912982e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.341571254087626e-07 | PASS |