Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177393e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.278976924368180e-13 PASS
Energy [step 5] -3.790974154516930e+01 -3.790974154516920e+01 2.000000000000000e-13 -9.947598300641403e-14 PASS
Energy [step 10] -3.790950309455623e+01 -3.790950309455620e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Energy [step 15] -3.790933797735700e+01 -3.790933797735690e+01 1.900000000000000e-12 -9.947598300641403e-14 PASS
Energy [step 20] -3.790917483206944e+01 -3.790917483206940e+01 1.900000000000000e-12 -4.263256414560601e-14 PASS
Forces [step 1] -1.422367890291465e-02 -1.422367890290800e-02 2.910000000000000e-14 -6.649195083419102e-15 PASS
Forces [step 5] -7.618874990419355e-03 -7.618874990413800e-03 2.500000000000000e-14 -5.555451931815725e-15 PASS
Forces [step 10] -9.391687584814568e-03 -9.391687584811126e-03 2.300000000000000e-14 -3.441691376337985e-15 PASS
Forces [step 15] -1.049280232292604e-02 -1.049280232292293e-02 2.000000000000000e-14 -3.112093915902392e-15 PASS
Forces [step 20] -9.513371027084716e-03 -9.513371027100001e-03 4.760000000000000e-12 1.528464854683165e-14 PASS
Compare to other inputs