Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177393e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 5] | -3.790974154516931e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.136868377216160e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Energy [step 15] | -3.790933797735697e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -7.105427357601002e-14 | PASS |
| Energy [step 20] | -3.790917483206944e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.263256414560601e-14 | PASS |
| Forces [step 1] | -1.422367890291421e-02 | -1.422367890292098e-02 | 3.190000000000000e-14 | 6.775829897165409e-15 | PASS |
| Forces [step 5] | -7.618874990419577e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | -5.777496536740756e-15 | PASS |
| Forces [step 10] | -9.391687584815234e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | -4.107825191113079e-15 | PASS |
| Forces [step 15] | -1.049280232293004e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | -7.108896804552955e-15 | PASS |
| Forces [step 20] | -9.513371027088047e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.195397947295618e-14 | PASS |