Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 008ad309696fa333cadd72656d8ad6622d802226 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128309e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 5.684341886080801e-14 | PASS |
| Energy [step 20] | -3.184094654954651e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | 4.206412995699793e-12 | PASS |
| Multipoles [step 0] | -1.206905808086189e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.614820140032500e-06 | PASS |
| Multipoles [step 20] | -2.020306507384800e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 4.134877382711011e-07 | PASS |