Input 14-fullerene_unpacked.03-td-packed.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128277e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 3.296918293926865e-12 | PASS |
| Energy [step 20] | -3.184094654954771e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -7.844391802791506e-12 | PASS |
| Multipoles [step 0] | -1.206912780602837e-03 | -1.211520628226222e-03 | 9.480000000000001e-06 | 4.607847623385114e-06 | PASS |
| Multipoles [step 20] | -2.020306524014612e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.968579260771321e-07 | PASS |