Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177379e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | PASS |
| Energy [step 5] | -3.790974154516921e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.421085471520200e-14 | PASS |
| Energy [step 10] | -3.790950309455616e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735686e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 4.263256414560601e-14 | PASS |
| Energy [step 20] | -3.790917483206935e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 4.263256414560601e-14 | PASS |
| Forces [step 1] | -1.422367890291176e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -3.762615219393695e-15 | PASS |
| Forces [step 5] | -7.618874990407809e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 5.990867524285903e-15 | PASS |
| Forces [step 10] | -9.391687584801245e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | 9.880984919163893e-15 | PASS |
| Forces [step 15] | -1.049280232290806e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | 1.487351908302514e-14 | PASS |
| Forces [step 20] | -9.513371027066730e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 3.327026154575918e-14 | PASS |