Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177371e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 8.526512829121202e-14 | PASS |
| Energy [step 5] | -3.790974154516920e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Energy [step 10] | -3.790950309455611e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 9.237055564881302e-14 | PASS |
| Energy [step 15] | -3.790933797735688e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | PASS |
| Energy [step 20] | -3.790917483206934e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890290555e-02 | -1.422367890292098e-02 | 3.190000000000000e-14 | 1.543556948924163e-14 | PASS |
| Forces [step 5] | -7.618874990413804e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | -4.336808689942018e-18 | PASS |
| Forces [step 10] | -9.391687584809905e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | 1.221245327087672e-15 | PASS |
| Forces [step 15] | -1.049280232292049e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | 2.439021207223391e-15 | PASS |
| Forces [step 20] | -9.513371027076500e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 2.350029892905781e-14 | PASS |