Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128297e+02 | -3.184216450128310e+02 | 8.130000000000000e-12 | 1.250555214937776e-12 | PASS |
| Energy [step 20] | -3.184094654954752e+02 | -3.184094654954693e+02 | 3.380000000000000e-11 | -5.911715561524034e-12 | PASS |
| Multipoles [step 0] | -1.206976389049347e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.544239176875126e-06 | PASS |
| Multipoles [step 20] | -2.020306551799544e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.690729943883753e-07 | PASS |