Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 3874475d54e6d4931162c1a62f5667add8f8f561 > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177392e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.207922650792170e-13 PASS
Energy [step 5] -3.790974154516931e+01 -3.790974154516920e+01 2.000000000000000e-13 -1.136868377216160e-13 PASS
Energy [step 10] -3.790950309455620e+01 -3.790950309455620e+01 1.900000000000000e-12 0.000000000000000e+00 PASS
Energy [step 15] -3.790933797735696e+01 -3.790933797735690e+01 1.900000000000000e-12 -5.684341886080801e-14 PASS
Energy [step 20] -3.790917483206944e+01 -3.790917483206940e+01 1.900000000000000e-12 -4.263256414560601e-14 PASS
Forces [step 1] -1.422367890291620e-02 -1.422367890290800e-02 2.910000000000000e-14 -8.203507317894321e-15 PASS
Forces [step 5] -7.618874990420688e-03 -7.618874990413800e-03 2.500000000000000e-14 -6.887719561365913e-15 PASS
Forces [step 10] -9.391687584813235e-03 -9.391687584811126e-03 2.300000000000000e-14 -2.109423746787797e-15 PASS
Forces [step 15] -1.049280232292671e-02 -1.049280232292293e-02 2.000000000000000e-14 -3.778227730677486e-15 PASS
Forces [step 20] -9.513371027084272e-03 -9.513371027100001e-03 4.760000000000000e-12 1.572873775668171e-14 PASS
Compare to other inputs