Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177391e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.136868377216160e-13 | PASS |
| Energy [step 5] | -3.790974154516933e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.278976924368180e-13 | PASS |
| Energy [step 10] | -3.790950309455619e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | PASS |
| Energy [step 15] | -3.790933797735695e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Energy [step 20] | -3.790917483206944e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.263256414560601e-14 | PASS |
| Forces [step 1] | -1.422367890292087e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.286644402131998e-14 | PASS |
| Forces [step 5] | -7.618874990426461e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.266087928941673e-14 | PASS |
| Forces [step 10] | -9.391687584820341e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -9.214851104388799e-15 | PASS |
| Forces [step 15] | -1.049280232293381e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -1.088365508827849e-14 | PASS |
| Forces [step 20] | -9.513371027094264e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 5.736730535055301e-15 | PASS |