Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2022a-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 | 3.190000000000000e-14 | 7.219919107015471e-15 | PASS |
| Forces [step 5] | -7.618874990416025e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | -2.224782857940255e-15 | PASS |
| Forces [step 10] | -9.391687584813235e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | -2.109423746787797e-15 | PASS |
| Forces [step 15] | -1.049280232292760e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | -4.666406150377611e-15 | PASS |
| Forces [step 20] | -9.513371027086936e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.306420249758133e-14 | PASS |