Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177372e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 7.815970093361102e-14 | PASS |
| Energy [step 5] | -3.790974154516923e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -2.842170943040401e-14 | PASS |
| Energy [step 10] | -3.790950309455607e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 1.350031197944190e-13 | PASS |
| Energy [step 15] | -3.790933797735686e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 3.552713678800501e-14 | PASS |
| Energy [step 20] | -3.790917483206932e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 7.815970093361102e-14 | PASS |
| Forces [step 1] | -1.422367890292286e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.486484546564526e-14 | PASS |
| Forces [step 5] | -7.618874990430902e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.710177138791735e-14 | PASS |
| Forces [step 10] | -9.391687584823671e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.254552017826427e-14 | PASS |
| Forces [step 15] | -1.049280232293803e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -1.510250258185408e-14 | PASS |
| Forces [step 20] | -9.513371027092488e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 7.513087374455552e-15 | PASS |