Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit f22bb0bcca4b53614d336c5e83de089ff68b1baa >
Run foss-cmake-zen4: [foss2023a-mpi, ci-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] | -3.790974154516932e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.207922650792170e-13 | PASS |
| Energy [step 10] | -3.790950309455624e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735698e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 20] | -3.790917483206947e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -7.105427357601002e-14 | PASS |
| Forces [step 1] | -1.422367890292864e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.063800519369607e-14 | PASS |
| Forces [step 5] | -7.618874990433122e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.932221743716767e-14 | PASS |
| Forces [step 10] | -9.391687584830111e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.898481372109018e-14 | PASS |
| Forces [step 15] | -1.049280232294558e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.265201914930515e-14 | PASS |
| Forces [step 20] | -9.513371027104478e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -4.477321291496139e-15 | PASS |