Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177392e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.207922650792170e-13 | PASS |
| Energy [step 5] | -3.790974154516937e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.705302565824240e-13 | PASS |
| Energy [step 10] | -3.790950309455622e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.131628207280301e-14 | PASS |
| Energy [step 15] | -3.790933797735696e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -6.394884621840902e-14 | PASS |
| Energy [step 20] | -3.790917483206949e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -9.237055564881302e-14 | PASS |
| Forces [step 1] | -1.422367890290777e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | 2.341876692568690e-16 | PASS |
| Forces [step 5] | -7.618874990413360e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 4.397524011601206e-16 | PASS |
| Forces [step 10] | -9.391687584811015e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | 1.110223024625157e-16 | PASS |
| Forces [step 15] | -1.049280232292538e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -2.445960101127298e-15 | PASS |
| Forces [step 20] | -9.513371027085160e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.484055933698158e-14 | PASS |