Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177395e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.492139745096210e-13 | PASS |
| Energy [step 5] | -3.790974154516934e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.421085471520200e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -7.105427357601002e-15 | PASS |
| Energy [step 15] | -3.790933797735698e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 20] | -3.790917483206943e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Forces [step 1] | -1.422367890291842e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.042395336714463e-14 | PASS |
| Forces [step 5] | -7.618874990426461e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.266087928941673e-14 | PASS |
| Forces [step 10] | -9.391687584820341e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -9.214851104388799e-15 | PASS |
| Forces [step 15] | -1.049280232293537e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -1.243796732275371e-14 | PASS |
| Forces [step 20] | -9.513371027094264e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 5.736730535055301e-15 | PASS |