Input 10-bomd.03-td_restart.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138801e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.909072508027748e-09 | PASS |
| Energy [step 2] | -1.058226789868522e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421556702524867e-09 | PASS |
| Energy [step 3] | -1.058222762683550e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.235774728859724e-09 | PASS |
| Energy [step 4] | -1.058219874469756e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 9.131460032563155e-09 | PASS |
| Forces [step 1] | -2.249842232063365e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041580810490217e-08 | PASS |
| Forces [step 2] | -2.378813083475009e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.216174077001142e-07 | PASS |
| Forces [step 3] | -2.490665827150581e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | 2.379221049064739e-07 | PASS |
| Forces [step 4] | -2.574370775525723e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 2.287902663433705e-07 | PASS |