Input 14-fullerene_unpacked.03-td-packed.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128338e+02 | -3.184216450128310e+02 | 8.130000000000000e-12 | -2.785327524179593e-12 | PASS |
| Energy [step 20] | -3.184094654954589e+02 | -3.184094654954693e+02 | 3.380000000000000e-11 | 1.040234565152787e-11 | PASS |
| Multipoles [step 0] | -1.208759566648010e-03 | -1.211520628226222e-03 | 9.480000000000001e-06 | 2.761061578211927e-06 | PASS |
| Multipoles [step 20] | -2.020307317223366e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | -3.963508277138317e-07 | PASS |