Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit ff858744384f796bd1ad65ff45f26dd2d219c42c >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177394e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.421085471520200e-13 | PASS |
| Energy [step 5] | -3.790974154516932e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.207922650792170e-13 | PASS |
| Energy [step 10] | -3.790950309455620e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 15] | -3.790933797735700e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -9.947598300641403e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890291598e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -7.981462712969289e-15 | PASS |
| Forces [step 5] | -7.618874990420910e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -7.109764166290944e-15 | PASS |
| Forces [step 10] | -9.391687584813457e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.331468351712829e-15 | PASS |
| Forces [step 15] | -1.049280232292649e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -3.556183125752455e-15 | PASS |
| Forces [step 20] | -9.513371027084272e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.572873775668171e-14 | PASS |