Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run cmake_foss_2022a_full_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177379e+01 -3.791009280177380e+01 1.900000000000000e-12 7.105427357601002e-15 PASS
Energy [step 5] -3.790974154516928e+01 -3.790974154516920e+01 2.000000000000000e-13 -8.526512829121202e-14 PASS
Energy [step 10] -3.790950309455626e+01 -3.790950309455620e+01 1.900000000000000e-12 -6.394884621840902e-14 PASS
Energy [step 15] -3.790933797735689e+01 -3.790933797735690e+01 1.900000000000000e-12 7.105427357601002e-15 PASS
Energy [step 20] -3.790917483206943e+01 -3.790917483206940e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Forces [step 1] -1.422367890290999e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.986258379993444e-15 PASS
Forces [step 5] -7.618874990413804e-03 -7.618874990413800e-03 2.500000000000000e-14 -4.336808689942018e-18 PASS
Forces [step 10] -9.391687584812347e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.221245327087672e-15 PASS
Forces [step 15] -1.049280232292560e-02 -1.049280232292293e-02 2.000000000000000e-14 -2.668004706052329e-15 PASS
Forces [step 20] -9.513371027086936e-03 -9.513371027100001e-03 4.760000000000000e-12 1.306420249758133e-14 PASS
Compare to other inputs