Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss_cmake: [foss2022a-mpi, foss-full-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] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | 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] | -3.790917483206947e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -7.105427357601002e-14 | PASS |
| Forces [step 1] | -1.422367890291198e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -3.984659824318726e-15 | PASS |
| Forces [step 5] | -7.618874990416691e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.890916672715349e-15 | PASS |
| Forces [step 10] | -9.391687584813901e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.775557561562891e-15 | PASS |
| Forces [step 15] | -1.049280232292871e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -5.776629175002768e-15 | PASS |
| Forces [step 20] | -9.513371027086270e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.373033631235643e-14 | PASS |