Input 23-go-na2.05-constrains.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.161898800000000e-01 | -4.161898800000000e-01 | 2.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force [1] | -8.827298290000000e-04 | -8.827298290000000e-04 | 4.410000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force [2] | -5.033453390000000e-03 | -5.033453390000000e-03 | 2.520000000000000e-10 | 0.000000000000000e+00 | PASS |
| Geometry [1] | 2.798960000000000e-01 | 2.798960000000000e-01 | 1.400000000000000e-05 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.587532000000000e+00 | 1.587532000000000e+00 | 7.940000000000000e-06 | -2.220446049250313e-16 | PASS |