Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 16cdfcecc1be9b3eac0dbe4ff8b1dc79e6b9a001 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177379e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | 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] | -3.790933797735688e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | PASS |
| Energy [step 20] | -3.790917483206943e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Forces [step 1] | -1.422367890292109e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.308848862624501e-14 | PASS |
| Forces [step 5] | -7.618874990424462e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.066247784509144e-14 | PASS |
| Forces [step 10] | -9.391687584819453e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -8.326672684688674e-15 | PASS |
| Forces [step 15] | -1.049280232293115e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -8.219119829178112e-15 | PASS |
| Forces [step 20] | -9.513371027092488e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 7.513087374455552e-15 | PASS |