Input 14-fullerene_unpacked.03-td-packed.inp

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184216450128300e+02 -3.184216450128310e+02 1.570000000000000e-11 1.023181539494544e-12 PASS
Energy [step 20] -3.184094654954762e+02 -3.184094654954693e+02 5.150000000000000e-11 -6.934897101018578e-12 PASS
Multipoles [step 0] -1.206956310927779e-03 -1.211520628226222e-03 9.480000000000001e-06 4.564317298443249e-06 PASS
Multipoles [step 20] -2.020306542675502e+00 -2.020306920872538e+00 1.600000000000000e-06 3.781970363547771e-07 PASS
Compare to other inputs