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

Commits > Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184216450128321e+02 -3.184216450128310e+02 1.570000000000000e-11 -1.080024958355352e-12 PASS
Energy [step 20] -3.184094654954594e+02 -3.184094654954693e+02 5.150000000000000e-11 9.947598300641403e-12 PASS
Multipoles [step 0] -1.208589463484969e-03 -1.211520628226222e-03 9.480000000000001e-06 2.931164741253262e-06 PASS
Multipoles [step 20] -2.020307247355114e+00 -2.020306920872538e+00 1.600000000000000e-06 -3.264825760851409e-07 PASS
Compare to other inputs