Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-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] | -3.790974154516923e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -2.842170943040401e-14 | PASS |
| Energy [step 10] | -3.790950309455610e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 9.947598300641403e-14 | PASS |
| Energy [step 15] | -3.790933797735685e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 4.973799150320701e-14 | PASS |
| Energy [step 20] | -3.790917483206934e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 5.684341886080801e-14 | PASS |
| Forces [step 1] | -1.422367890292331e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.530893467549532e-14 | PASS |
| Forces [step 5] | -7.618874990431124e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.732381599284238e-14 | PASS |
| Forces [step 10] | -9.391687584825670e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.454392162258955e-14 | PASS |
| Forces [step 15] | -1.049280232293848e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -1.554659179170415e-14 | PASS |
| Forces [step 20] | -9.513371027092488e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 7.513087374455552e-15 | PASS |