Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177393e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 5] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 10] | -3.790950309455622e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.131628207280301e-14 | PASS |
| Energy [step 15] | -3.790933797735700e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.065814103640150e-13 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890291065e-02 | -1.422367890292098e-02 | 2.020000000000000e-14 | 1.032854357596591e-14 | PASS |
| Forces [step 5] | -7.618874990417801e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -4.001139697340506e-15 | PASS |
| Forces [step 10] | -9.391687584813457e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.331468351712829e-15 | PASS |
| Forces [step 15] | -1.049280232292782e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -4.888450755302642e-15 | PASS |
| Forces [step 20] | -9.513371027085382e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.461851473205655e-14 | PASS |