Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177400e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.989519660128281e-13 | PASS |
| Energy [step 5] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 10] | -3.790950309455624e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735683e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 7.105427357601002e-14 | PASS |
| Energy [step 20] | -3.790917483206919e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 2.060573933704291e-13 | PASS |
| Forces [step 1] | -1.422367890292109e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.308848862624501e-14 | PASS |
| Forces [step 5] | -7.618874990423130e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -9.330210215541257e-15 | PASS |
| Forces [step 10] | -9.391687584815012e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -3.885780586188048e-15 | PASS |
| Forces [step 15] | -1.049280232293937e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -1.643477021140427e-14 | PASS |
| Forces [step 20] | -9.513371027095596e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 4.404462905505113e-15 | PASS |