Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177390e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -9.947598300641403e-14 | PASS |
| Energy [step 5] | -3.790974154516933e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.350031197944190e-13 | PASS |
| Energy [step 10] | -3.790950309455620e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 15] | -3.790933797735700e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -9.947598300641403e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890291043e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.430347589843507e-15 | PASS |
| Forces [step 5] | -7.618874990415803e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.002738253015224e-15 | PASS |
| Forces [step 10] | -9.391687584811015e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | 1.110223024625157e-16 | PASS |
| Forces [step 15] | -1.049280232292493e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.001870891277235e-15 | PASS |
| Forces [step 20] | -9.513371027083384e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.661691617638184e-14 | PASS |