Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177390e+01 -3.791009280177380e+01 1.900000000000000e-12 -9.947598300641403e-14 PASS
Energy [step 5] -3.790974154516931e+01 -3.790974154516920e+01 2.000000000000000e-13 -1.136868377216160e-13 PASS
Energy [step 10] -3.790950309455618e+01 -3.790950309455620e+01 1.900000000000000e-12 2.131628207280301e-14 PASS
Energy [step 15] -3.790933797735697e+01 -3.790933797735690e+01 1.900000000000000e-12 -7.105427357601002e-14 PASS
Energy [step 20] -3.790917483206943e+01 -3.790917483206940e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Forces [step 1] -1.422367890292220e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.419871165087017e-14 PASS
Forces [step 5] -7.618874990427349e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.354905770911685e-14 PASS
Forces [step 10] -9.391687584819897e-03 -9.391687584811126e-03 2.300000000000000e-14 -8.770761894538737e-15 PASS
Forces [step 15] -1.049280232293404e-02 -1.049280232292293e-02 2.000000000000000e-14 -1.110569969320352e-14 PASS
Forces [step 20] -9.513371027093154e-03 -9.513371027100001e-03 4.760000000000000e-12 6.846953559680458e-15 PASS
Compare to other inputs