Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cmake: [foss2022a-mpi, foss-min-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] | -3.790974154516935e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.492139745096210e-13 | PASS |
| Energy [step 10] | -3.790950309455619e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 7.105427357601002e-15 | PASS |
| Energy [step 15] | -3.790933797735698e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -7.815970093361102e-14 | PASS |
| Energy [step 20] | -3.790917483206945e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Forces [step 1] | -1.422367890290999e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.986258379993444e-15 | PASS |
| Forces [step 5] | -7.618874990413804e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -4.336808689942018e-18 | PASS |
| Forces [step 10] | -9.391687584811237e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.110223024625157e-16 | PASS |
| Forces [step 15] | -1.049280232292626e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -3.334138520827423e-15 | PASS |
| Forces [step 20] | -9.513371027085604e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.439647012713152e-14 | PASS |