Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177391e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.136868377216160e-13 PASS
Energy [step 5] -3.790974154516930e+01 -3.790974154516920e+01 2.000000000000000e-13 -9.947598300641403e-14 PASS
Energy [step 10] -3.790950309455615e+01 -3.790950309455620e+01 1.900000000000000e-12 4.973799150320701e-14 PASS
Energy [step 15] -3.790933797735701e+01 -3.790933797735690e+01 1.900000000000000e-12 -1.136868377216160e-13 PASS
Energy [step 20] -3.790917483206943e+01 -3.790917483206940e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Forces [step 1] -1.422367890291065e-02 -1.422367890290800e-02 2.910000000000000e-14 -2.652392194768538e-15 PASS
Forces [step 5] -7.618874990415581e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.780693648090192e-15 PASS
Forces [step 10] -9.391687584812791e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.665334536937735e-15 PASS
Forces [step 15] -1.049280232292604e-02 -1.049280232292293e-02 2.000000000000000e-14 -3.112093915902392e-15 PASS
Forces [step 20] -9.513371027084050e-03 -9.513371027100001e-03 4.760000000000000e-12 1.595078236160674e-14 PASS
Compare to other inputs