Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit db5a37a45dcf968be97880dd1f5766f32ce63f3a >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177389e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 5] | -3.790974154516935e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.492139745096210e-13 | PASS |
| Energy [step 10] | -3.790950309455623e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Energy [step 15] | -3.790933797735697e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -7.105427357601002e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890291198e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -3.984659824318726e-15 | PASS |
| Forces [step 5] | -7.618874990414470e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -6.704706234650359e-16 | PASS |
| Forces [step 10] | -9.391687584811681e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -5.551115123125783e-16 | PASS |
| Forces [step 15] | -1.049280232292493e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.001870891277235e-15 | PASS |
| Forces [step 20] | -9.513371027086048e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.395238091728146e-14 | PASS |