Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177391e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.065814103640150e-13 | PASS |
| Energy [step 5] | -3.790974154516936e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.634248292248230e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -7.105427357601002e-15 | PASS |
| Energy [step 15] | -3.790933797735701e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.136868377216160e-13 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890291332e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -5.316927453868914e-15 | PASS |
| Forces [step 5] | -7.618874990416913e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -3.112961277640380e-15 | PASS |
| Forces [step 10] | -9.391687584810127e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | 9.992007221626409e-16 | PASS |
| Forces [step 15] | -1.049280232292804e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -5.110495360227674e-15 | PASS |
| Forces [step 20] | -9.513371027086936e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.306420249758133e-14 | PASS |