Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128258e+02 | -3.184216450128310e+02 | 8.130000000000000e-12 | 5.229594535194337e-12 | PASS |
| Energy [step 20] | -3.184094654954773e+02 | -3.184094654954693e+02 | 3.380000000000000e-11 | -7.958078640513122e-12 | PASS |
| Multipoles [step 0] | -1.206870077190808e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.650551035413836e-06 | PASS |
| Multipoles [step 20] | -2.020306507896946e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 4.129755919457523e-07 | PASS |