Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177374e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 5.684341886080801e-14 | PASS |
| Energy [step 5] | -3.790974154516925e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -5.684341886080801e-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] | -3.790917483206941e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Forces [step 1] | -1.422367890291776e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -9.757819552369540e-15 | PASS |
| Forces [step 5] | -7.618874990422908e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -9.108165610616226e-15 | PASS |
| Forces [step 10] | -9.391687584818564e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -7.438494264988549e-15 | PASS |
| Forces [step 15] | -1.049280232293182e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -8.885253643953206e-15 | PASS |
| Forces [step 20] | -9.513371027093154e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 6.846953559680458e-15 | PASS |