Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128236e+02 | -3.184216450128310e+02 | 6.500000000000000e-12 | 7.389644451905042e-12 | FAIL |
| Energy [step 20] | -3.184094654954888e+02 | -3.184094654954693e+02 | 1.330000000000000e-11 | -1.949729266925715e-11 | FAIL |
| Multipoles [step 0] | -1.211227578957738e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 2.930492684837752e-07 | PASS |
| Multipoles [step 20] | -2.020308371386866e+00 | -2.020306920872538e+00 | 6.190000000000000e-07 | -1.450514328205088e-06 | FAIL |