Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177380e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 5] | -3.790974154516927e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -7.105427357601002e-14 | PASS |
| Energy [step 10] | -3.790950309455634e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -1.350031197944190e-13 | PASS |
| Energy [step 15] | -3.790933797735687e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 2.842170943040401e-14 | PASS |
| Energy [step 20] | -3.790917483206944e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.263256414560601e-14 | PASS |
| Forces [step 1] | -1.422367890294529e-02 | -1.422367890292098e-02 | 3.190000000000000e-14 | -2.431041479233897e-14 | PASS |
| Forces [step 5] | -7.618874990449331e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | -3.553147359669495e-14 | PASS |
| Forces [step 10] | -9.391687584844322e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | -3.319566843629218e-14 | PASS |
| Forces [step 15] | -1.049280232295913e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | -3.619674004973206e-14 | PASS |
| Forces [step 20] | -9.513371027119355e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -1.935430982147324e-14 | PASS |