Input 15-crank_nicolson.04-freeze_states.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > 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] -4.034966805122053e-15 -1.039108394869460e-15 5.830000000000000e-15 -2.995858410252593e-15 PASS
Dipole [step 5] -3.955589211257125e-01 -3.955589211257070e-01 1.980000000000000e-14 -5.495603971894525e-15 PASS
Dipole [step 10] -7.406769413990251e-01 -7.406769413990340e-01 3.700000000000000e-14 8.881784197001252e-15 PASS
Dipole [step 15] -1.039087772402138e+00 -1.039087772402140e+00 5.200000000000000e-14 1.776356839400250e-15 PASS
Dipole [step 20] -1.295835165527734e+00 -1.295835165527720e+00 6.480000000000000e-14 -1.398881011027697e-14 PASS
Compare to other inputs