Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177379e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 1.421085471520200e-14 | PASS |
| Energy [step 5] | -3.790974154516930e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 10] | -3.790950309455629e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -8.526512829121202e-14 | PASS |
| Energy [step 15] | -3.790933797735690e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Energy [step 20] | -3.790917483206942e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -2.131628207280301e-14 | PASS |
| Forces [step 1] | -1.422367890290754e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | 4.562322741819003e-16 | PASS |
| Forces [step 5] | -7.618874990412028e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | 1.772020030710308e-15 | PASS |
| Forces [step 10] | -9.391687584811681e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -5.551115123125783e-16 | PASS |
| Forces [step 15] | -1.049280232292493e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -2.001870891277235e-15 | PASS |
| Forces [step 20] | -9.513371027088491e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.150989026310612e-14 | PASS |