Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit f72050fe95608e153e1887ef05d1ad42dc082fde >
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] | -3.790950309455604e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | 1.634248292248230e-13 | PASS |
| Energy [step 15] | -3.790933797735687e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 2.842170943040401e-14 | PASS |
| Energy [step 20] | -3.790917483206931e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 8.526512829121202e-14 | PASS |
| Forces [step 1] | -1.422367890292331e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.530893467549532e-14 | PASS |
| Forces [step 5] | -7.618874990430236e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.643563757314226e-14 | PASS |
| Forces [step 10] | -9.391687584823671e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -1.254552017826427e-14 | PASS |
| Forces [step 15] | -1.049280232293892e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -1.599068100155421e-14 | PASS |
| Forces [step 20] | -9.513371027093598e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 6.402864349830395e-15 | PASS |