Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177391e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.136868377216160e-13 | PASS |
| Energy [step 5] | -3.790974154516927e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -7.105427357601002e-14 | PASS |
| Energy [step 10] | -3.790950309455625e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Energy [step 15] | -3.790933797735703e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 20] | -3.790917483206952e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Forces [step 1] | -1.422367890290888e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -8.760353553682876e-16 | PASS |
| Forces [step 5] | -7.618874990412250e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 1.549975425785277e-15 | PASS |
| Forces [step 10] | -9.391687584811681e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -5.551115123125783e-16 | PASS |
| Forces [step 15] | -1.049280232292515e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -2.223915496202267e-15 | PASS |
| Forces [step 20] | -9.513371027087381e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.262011328773127e-14 | PASS |