Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128290e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 1.989519660128281e-12 | PASS |
| Energy [step 20] | -3.184094654954739e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -4.604316927725449e-12 | PASS |
| Multipoles [step 0] | -1.207122973016200e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.397655210021606e-06 | PASS |
| Multipoles [step 20] | -2.020306615840354e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.050321844000337e-07 | PASS |