Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
Run foss_cmake: [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] | -3.790974154516935e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.492139745096210e-13 | PASS |
| Energy [step 10] | -3.790950309455623e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Energy [step 15] | -3.790933797735698e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890291376e-02 | -1.422367890292098e-02 | 2.020000000000000e-14 | 7.219919107015471e-15 | PASS |
| Forces [step 5] | -7.618874990416025e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.224782857940255e-15 | PASS |
| Forces [step 10] | -9.391687584813235e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.109423746787797e-15 | PASS |
| Forces [step 15] | -1.049280232292760e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -4.666406150377611e-15 | PASS |
| Forces [step 20] | -9.513371027086936e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.306420249758133e-14 | PASS |