Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 701869cc1eb5c6c77a64efba9e1ed1058e4204f9 >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177393e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 5] | -3.790974154516931e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.136868377216160e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Energy [step 15] | -3.790933797735701e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.136868377216160e-13 | PASS |
| Energy [step 20] | -3.790917483206941e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Forces [step 1] | -1.422367890291709e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -9.091685737594446e-15 | PASS |
| Forces [step 5] | -7.618874990420688e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -6.887719561365913e-15 | PASS |
| Forces [step 10] | -9.391687584815012e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -3.885780586188048e-15 | PASS |
| Forces [step 15] | -1.049280232292560e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.668004706052329e-15 | PASS |
| Forces [step 20] | -9.513371027081607e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.839327301578209e-14 | PASS |