Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run foss-cmake-zen4: [foss2023a-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] | -3.790974154516931e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.136868377216160e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Energy [step 15] | -3.790933797735698e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890292908e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.108209440354614e-14 | PASS |
| Forces [step 5] | -7.618874990435787e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.198675269626804e-14 | PASS |
| Forces [step 10] | -9.391687584830111e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.898481372109018e-14 | PASS |
| Forces [step 15] | -1.049280232294691e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.398428677885533e-14 | PASS |
| Forces [step 20] | -9.513371027106698e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -6.697767340746452e-15 | PASS |