Input 15-crank_nicolson.05-freeze_sae.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -5.571785867386744e-01 -5.571785867386825e-01 6.260000000000001e-14 8.104628079763643e-15 PASS
Energy [step 5] -5.157175387707212e-01 -5.157175387707220e-01 5.360000000000000e-14 7.771561172376096e-16 PASS
Energy [step 10] -5.157175387705676e-01 -5.157175387705686e-01 4.190000000000000e-14 9.992007221626409e-16 PASS
Energy [step 15] -5.157175387705312e-01 -5.157175387705311e-01 4.380000000000000e-14 -1.110223024625157e-16 PASS
Energy [step 20] -5.157175387705507e-01 -5.157175387705559e-01 4.870000000000000e-14 5.218048215738236e-15 PASS
Dipole [step 1] -1.859461768978168e-15 -7.379220068245151e-16 2.960000000000000e-15 -1.121539762153653e-15 PASS
Dipole [step 5] -1.928249235315509e-01 -1.928249235315500e-01 9.640000000000000e-14 -8.604228440844963e-16 PASS
Dipole [step 10] -3.545506487499305e-01 -3.545506487499300e-01 1.770000000000000e-14 -5.551115123125783e-16 PASS
Dipole [step 15] -4.859711921536406e-01 -4.859711921536400e-01 2.430000000000000e-14 -6.106226635438361e-16 PASS
Dipole [step 20] -6.087147749202613e-01 -6.087147749202590e-01 3.040000000000000e-14 -2.220446049250313e-15 PASS
Compare to other inputs