Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177380e+01 -3.791009280177380e+01 1.900000000000000e-12 0.000000000000000e+00 PASS
Energy [step 5] -3.790974154516930e+01 -3.790974154516920e+01 2.000000000000000e-13 -9.947598300641403e-14 PASS
Energy [step 10] -3.790950309455634e+01 -3.790950309455620e+01 1.900000000000000e-12 -1.421085471520200e-13 PASS
Energy [step 15] -3.790933797735691e+01 -3.790933797735690e+01 1.900000000000000e-12 -7.105427357601002e-15 PASS
Energy [step 20] -3.790917483206943e+01 -3.790917483206940e+01 1.900000000000000e-12 -3.552713678800501e-14 PASS
Forces [step 1] -1.422367890291865e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.064599797206967e-14 PASS
Forces [step 5] -7.618874990423130e-03 -7.618874990413800e-03 2.500000000000000e-14 -9.330210215541257e-15 PASS
Forces [step 10] -9.391687584819008e-03 -9.391687584811126e-03 2.300000000000000e-14 -7.882583474838611e-15 PASS
Forces [step 15] -1.049280232293182e-02 -1.049280232292293e-02 2.000000000000000e-14 -8.885253643953206e-15 PASS
Forces [step 20] -9.513371027094042e-03 -9.513371027100001e-03 4.760000000000000e-12 5.958775139980332e-15 PASS
Compare to other inputs