Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177371e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 8.526512829121202e-14 | PASS |
| Energy [step 5] | -3.790974154516917e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | 2.842170943040401e-14 | PASS |
| Energy [step 10] | -3.790950309455601e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 1.918465386552271e-13 | PASS |
| Energy [step 15] | -3.790933797735689e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 7.105427357601002e-15 | PASS |
| Energy [step 20] | -3.790917483206933e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 7.105427357601002e-14 | PASS |
| Forces [step 1] | -1.422367890290599e-02 | -1.422367890292098e-02 | 3.190000000000000e-14 | 1.499148027939157e-14 | PASS |
| Forces [step 5] | -7.618874990411806e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | 1.994064635635340e-15 | PASS |
| Forces [step 10] | -9.391687584807906e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | 3.219646771412954e-15 | PASS |
| Forces [step 15] | -1.049280232291983e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | 3.105155021998485e-15 | PASS |
| Forces [step 20] | -9.513371027076722e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 2.327825432413277e-14 | PASS |