Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177392e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.207922650792170e-13 | PASS |
| Energy [step 5] | -3.790974154516931e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.136868377216160e-13 | PASS |
| Energy [step 10] | -3.790950309455620e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 15] | -3.790933797735696e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Energy [step 20] | -3.790917483206944e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.263256414560601e-14 | PASS |
| Forces [step 1] | -1.422367890291620e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -8.203507317894321e-15 | PASS |
| Forces [step 5] | -7.618874990420688e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -6.887719561365913e-15 | PASS |
| Forces [step 10] | -9.391687584813235e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.109423746787797e-15 | PASS |
| Forces [step 15] | -1.049280232292671e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -3.778227730677486e-15 | PASS |
| Forces [step 20] | -9.513371027084272e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.572873775668171e-14 | PASS |