Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177394e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.421085471520200e-13 | PASS |
| Energy [step 5] | -3.790974154516931e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.136868377216160e-13 | PASS |
| Energy [step 10] | -3.790950309455624e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735697e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -7.105427357601002e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890291043e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.430347589843507e-15 | PASS |
| Forces [step 5] | -7.618874990417135e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -3.335005882565412e-15 | PASS |
| Forces [step 10] | -9.391687584813013e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.887379141862766e-15 | PASS |
| Forces [step 15] | -1.049280232292671e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -3.778227730677486e-15 | PASS |
| Forces [step 20] | -9.513371027084272e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.572873775668171e-14 | PASS |