Input 15-crank_nicolson.04-freeze_states.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.022654035874431e+01 -1.022654035874430e+01 5.110000000000000e-13 -7.105427357601002e-15 PASS
Energy [step 5] -1.014064572817561e+01 -1.014064572817560e+01 5.070000000000000e-14 -8.881784197001252e-15 PASS
Energy [step 10] -1.013378662931814e+01 -1.013378662931820e+01 5.070000000000000e-13 6.394884621840902e-14 PASS
Energy [step 15] -1.012560361793023e+01 -1.012560361792900e+01 5.060000000000000e-12 -1.225686219186173e-12 PASS
Energy [step 20] -1.011736675688519e+01 -1.011736675688520e+01 5.060000000000000e-13 8.881784197001252e-15 PASS
Dipole [step 1] -5.166006511458932e-15 -1.039108394869460e-15 5.830000000000000e-15 -4.126898116589472e-15 PASS
Dipole [step 5] -3.955589211257133e-01 -3.955589211257070e-01 1.980000000000000e-14 -6.328271240363392e-15 PASS
Dipole [step 10] -7.406769413990266e-01 -7.406769413990340e-01 3.700000000000000e-14 7.327471962526033e-15 PASS
Dipole [step 15] -1.039087772402139e+00 -1.039087772402140e+00 5.200000000000000e-14 4.440892098500626e-16 PASS
Dipole [step 20] -1.295835165527738e+00 -1.295835165527720e+00 6.480000000000000e-14 -1.754152378907747e-14 PASS
Compare to other inputs