Input 23-go-na2.02-simplex.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.174826300000000e-01 | -4.174826000000000e-01 | 2.090000000000000e-07 | -3.000000003972048e-08 | PASS |
| Force [1] | 2.567233110000000e-03 | 2.567220490000000e-03 | 1.390000000000000e-08 | 1.261999999987995e-08 | PASS |
| Force [2] | -2.567233110000000e-03 | -2.567220490000000e-03 | 1.390000000000000e-08 | -1.261999999987995e-08 | PASS |
| Geometry [1] | -1.526284000000000e+00 | -1.526284000000000e+00 | 7.630000000000000e-06 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.384190000000000e+00 | 1.384190000000000e+00 | 6.920000000000000e-05 | 2.220446049250313e-16 | PASS |