Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit a207e10cd726e9ee7bae9ea565d18a80e5fdcb20 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177371e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 8.526512829121202e-14 | PASS |
| Energy [step 5] | -3.790974154516923e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -2.842170943040401e-14 | PASS |
| Energy [step 10] | -3.790950309455609e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 1.065814103640150e-13 | PASS |
| Energy [step 15] | -3.790933797735689e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 7.105427357601002e-15 | PASS |
| Energy [step 20] | -3.790917483206934e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890292220e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.419871165087017e-14 | PASS |
| Forces [step 5] | -7.618874990430680e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.687972678299232e-14 | PASS |
| Forces [step 10] | -9.391687584824560e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.343369859796439e-14 | PASS |
| Forces [step 15] | -1.049280232293959e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -1.665681481632930e-14 | PASS |
| Forces [step 20] | -9.513371027094486e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 5.514685930130270e-15 | PASS |