Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177376e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 3.552713678800501e-14 | PASS |
| Energy [step 5] | -3.790974154516928e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -8.526512829121202e-14 | PASS |
| Energy [step 10] | -3.790950309455625e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Energy [step 15] | -3.790933797735691e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Energy [step 20] | -3.790917483206941e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Forces [step 1] | -1.422367890291532e-02 | -1.422367890292098e-02 | 3.190000000000000e-14 | 5.665606872540252e-15 | PASS |
| Forces [step 5] | -7.618874990416913e-03 | -7.618874990413800e-03 | 4.420000000000000e-14 | -3.112961277640380e-15 | PASS |
| Forces [step 10] | -9.391687584815456e-03 | -9.391687584811126e-03 | 3.720000000000000e-14 | -4.329869796038111e-15 | PASS |
| Forces [step 15] | -1.049280232292493e-02 | -1.049280232292293e-02 | 3.980000000000000e-14 | -2.001870891277235e-15 | PASS |
| Forces [step 20] | -9.513371027087603e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.239806868280624e-14 | PASS |