Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit ff858744384f796bd1ad65ff45f26dd2d219c42c > Run foss-serial-debug: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177381e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.421085471520200e-14 PASS
Energy [step 5] -3.790974154516930e+01 -3.790974154516920e+01 2.000000000000000e-13 -1.065814103640150e-13 PASS
Energy [step 10] -3.790950309455624e+01 -3.790950309455620e+01 1.900000000000000e-12 -4.263256414560601e-14 PASS
Energy [step 15] -3.790933797735691e+01 -3.790933797735690e+01 1.900000000000000e-12 -1.421085471520200e-14 PASS
Energy [step 20] -3.790917483206945e+01 -3.790917483206940e+01 1.900000000000000e-12 -5.684341886080801e-14 PASS
Forces [step 1] -1.422367890290821e-02 -1.422367890290800e-02 2.910000000000000e-14 -2.099015405931937e-16 PASS
Forces [step 5] -7.618874990412694e-03 -7.618874990413800e-03 2.500000000000000e-14 1.105886215935215e-15 PASS
Forces [step 10] -9.391687584812125e-03 -9.391687584811126e-03 2.300000000000000e-14 -9.992007221626409e-16 PASS
Forces [step 15] -1.049280232292382e-02 -1.049280232292293e-02 2.660000000000000e-14 -8.916478666520788e-16 PASS
Forces [step 20] -9.513371027087159e-03 -9.513371027100001e-03 4.760000000000000e-12 1.284215789265630e-14 PASS
Compare to other inputs