Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit f22bb0bcca4b53614d336c5e83de089ff68b1baa >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177378e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 2.131628207280301e-14 | PASS |
| Energy [step 5] | -3.790974154516928e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -8.526512829121202e-14 | PASS |
| Energy [step 10] | -3.790950309455625e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Energy [step 15] | -3.790933797735689e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 7.105427357601002e-15 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890293397e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.596707571189683e-14 | PASS |
| Forces [step 5] | -7.618874990434676e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.087652967164288e-14 | PASS |
| Forces [step 10] | -9.391687584832553e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.142730437526552e-14 | PASS |
| Forces [step 15] | -1.049280232294403e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.109770691482993e-14 | PASS |
| Forces [step 20] | -9.513371027104478e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -4.477321291496139e-15 | PASS |