Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 81aaf54c0a876807db604366b921af6af05ee8c1 >
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] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 10] | -3.790950309455623e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Energy [step 15] | -3.790933797735703e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 20] | -3.790917483206949e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -9.237055564881302e-14 | PASS |
| Forces [step 1] | -1.422367890291065e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.652392194768538e-15 | PASS |
| Forces [step 5] | -7.618874990412472e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 1.327930820860246e-15 | PASS |
| Forces [step 10] | -9.391687584811459e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -3.330669073875470e-16 | PASS |
| Forces [step 15] | -1.049280232292604e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -3.112093915902392e-15 | PASS |
| Forces [step 20] | -9.513371027087159e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.284215789265630e-14 | PASS |