Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177377e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 2.842170943040401e-14 | PASS |
| Energy [step 5] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 10] | -3.790950309455634e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -1.421085471520200e-13 | PASS |
| Energy [step 15] | -3.790933797735690e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 20] | -3.790917483206943e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Forces [step 1] | -1.422367890291776e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -9.757819552369540e-15 | PASS |
| Forces [step 5] | -7.618874990421576e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -7.775897981066038e-15 | PASS |
| Forces [step 10] | -9.391687584819008e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -7.882583474838611e-15 | PASS |
| Forces [step 15] | -1.049280232293159e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -8.663209039028175e-15 | PASS |
| Forces [step 20] | -9.513371027094042e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 5.958775139980332e-15 | PASS |