Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177389e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 5] | -3.790974154516934e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.421085471520200e-13 | PASS |
| Energy [step 10] | -3.790950309455621e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -7.105427357601002e-15 | 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] | -1.422367890292486e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.686324690997054e-14 | PASS |
| Forces [step 5] | -7.618874990430902e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.710177138791735e-14 | PASS |
| Forces [step 10] | -9.391687584827446e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.632027846198980e-14 | PASS |
| Forces [step 15] | -1.049280232294603e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.309610835915521e-14 | PASS |
| Forces [step 20] | -9.513371027105588e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -5.587544316121296e-15 | PASS |