Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128288e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 2.216893335571513e-12 | PASS |
| Energy [step 20] | -3.184094654954755e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -6.195932655828074e-12 | PASS |
| Multipoles [step 0] | -1.206996310083891e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.524318142330947e-06 | PASS |
| Multipoles [step 20] | -2.020306560522474e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.603500640103618e-07 | PASS |