Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
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] | -3.790950309455623e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.842170943040401e-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 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890291221e-02 | -1.422367890292098e-02 | 2.020000000000000e-14 | 8.774231341490690e-15 | PASS |
| Forces [step 5] | -7.618874990416469e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.668872067790318e-15 | PASS |
| Forces [step 10] | -9.391687584813235e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.109423746787797e-15 | PASS |
| Forces [step 15] | -1.049280232292604e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -3.112093915902392e-15 | PASS |
| Forces [step 20] | -9.513371027086714e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.328624710250637e-14 | PASS |