Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit efc44ae2259e56922145db535c825ce53e4127cb >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128287e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 2.330580173293129e-12 | PASS |
| Energy [step 20] | -3.184094654954775e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -8.242295734817162e-12 | PASS |
| Multipoles [step 0] | -1.206872884733826e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.647743492396323e-06 | PASS |
| Multipoles [step 20] | -2.020306506663042e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 4.142094955916775e-07 | PASS |