Input 10-bomd.02-td.inp
Commits >
Commit 57f8ca8d342504024fed98c8f4356f69f5870627 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626710e+01 | -1.058173966727794e+01 | 1.110000000000000e-09 | 1.010837635817552e-09 | PASS |
| Energy [step 2] | -1.058158908201925e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217447476165034e-09 | PASS |
| Energy [step 3] | -1.058145773725890e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509464636091252e-09 | PASS |
| Energy [step 4] | -1.058134609279450e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581499706863724e-09 | PASS |
| Forces [step 1] | -1.538476408166984e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994326079805e-07 | PASS |
| Forces [step 2] | -1.732218447022233e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557438795937401e-08 | PASS |
| Forces [step 3] | -1.918261821588286e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.698088343577876e-07 | PASS |
| Forces [step 4] | -2.092289484924048e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.343560187827553e-07 | PASS |