Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177387e+01 -3.791009280177380e+01 1.900000000000000e-12 -7.105427357601002e-14 PASS
Energy [step 5] -3.790974154516932e+01 -3.790974154516920e+01 2.000000000000000e-13 -1.207922650792170e-13 PASS
Energy [step 10] -3.790950309455621e+01 -3.790950309455620e+01 1.900000000000000e-12 -7.105427357601002e-15 PASS
Energy [step 15] -3.790933797735695e+01 -3.790933797735690e+01 1.900000000000000e-12 -4.973799150320701e-14 PASS
Energy [step 20] -3.790917483206944e+01 -3.790917483206940e+01 1.900000000000000e-12 -4.263256414560601e-14 PASS
Forces [step 1] -1.422367890291332e-02 -1.422367890290800e-02 2.910000000000000e-14 -5.316927453868914e-15 PASS
Forces [step 5] -7.618874990417357e-03 -7.618874990413800e-03 2.500000000000000e-14 -3.557050487490443e-15 PASS
Forces [step 10] -9.391687584812347e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.221245327087672e-15 PASS
Forces [step 15] -1.049280232292538e-02 -1.049280232292293e-02 2.000000000000000e-14 -2.445960101127298e-15 PASS
Forces [step 20] -9.513371027086048e-03 -9.513371027100001e-03 4.760000000000000e-12 1.395238091728146e-14 PASS
Compare to other inputs