Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177375e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 4.973799150320701e-14 | PASS |
| Energy [step 5] | -3.790974154516918e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | 1.421085471520200e-14 | PASS |
| Energy [step 10] | -3.790950309455599e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 2.060573933704291e-13 | PASS |
| Energy [step 15] | -3.790933797735686e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 4.263256414560601e-14 | PASS |
| Energy [step 20] | -3.790917483206930e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 9.947598300641403e-14 | PASS |
| Forces [step 1] | -1.422367890292597e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.797346993459570e-14 | PASS |
| Forces [step 5] | -7.618874990431568e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.776790520269245e-14 | PASS |
| Forces [step 10] | -9.391687584822783e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.165734175856414e-14 | PASS |
| Forces [step 15] | -1.049280232293781e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -1.488045797692905e-14 | PASS |
| Forces [step 20] | -9.513371027093598e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 6.402864349830395e-15 | PASS |