Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_intel-2022a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177383e+01 -3.791009280177380e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Energy [step 5] -3.790974154516920e+01 -3.790974154516920e+01 2.000000000000000e-13 0.000000000000000e+00 PASS
Energy [step 10] -3.790950309455614e+01 -3.790950309455620e+01 1.900000000000000e-12 6.394884621840902e-14 PASS
Energy [step 15] -3.790933797735688e+01 -3.790933797735690e+01 1.900000000000000e-12 1.421085471520200e-14 PASS
Energy [step 20] -3.790917483206941e+01 -3.790917483206940e+01 1.900000000000000e-12 -1.421085471520200e-14 PASS
Forces [step 1] -1.422367890292220e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.419871165087017e-14 PASS
Forces [step 5] -7.618874990425795e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.199474547464163e-14 PASS
Forces [step 10] -9.391687584818786e-03 -9.391687584811126e-03 2.300000000000000e-14 -7.660538869913580e-15 PASS
Forces [step 15] -1.049280232293937e-02 -1.049280232292293e-02 2.000000000000000e-14 -1.643477021140427e-14 PASS
Forces [step 20] -9.513371027098483e-03 -9.513371027100001e-03 4.760000000000000e-12 1.517883041479706e-15 PASS
Compare to other inputs