Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177399e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.918465386552271e-13 | PASS |
| Energy [step 5] | -3.790974154516929e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.237055564881302e-14 | PASS |
| Energy [step 10] | -3.790950309455624e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -3.552713678800501e-14 | PASS |
| Energy [step 15] | -3.790933797735687e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 2.842170943040401e-14 | PASS |
| Energy [step 20] | -3.790917483206918e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 2.131628207280301e-13 | PASS |
| Forces [step 1] | -1.422367890292175e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -1.375462244102010e-14 | PASS |
| Forces [step 5] | -7.618874990424018e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -1.021838863524138e-14 | PASS |
| Forces [step 10] | -9.391687584816122e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -4.996003610813204e-15 | PASS |
| Forces [step 15] | -1.049280232293848e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -1.554659179170415e-14 | PASS |
| Forces [step 20] | -9.513371027096262e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 3.738329090730019e-15 | PASS |