Input 33-go_shape.03-Si_par_domains.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -7.929646960000000e+00 | -7.929646960000001e+00 | 7.930000000000000e-14 | 8.881784197001252e-16 | PASS |
| Force [x] | 3.492677030000000e-15 | 4.290618700000000e-15 | 2.360000000000000e-15 | -7.979416699999998e-16 | PASS |
| Force [y] | 4.261591310000000e-15 | 4.121812400000000e-15 | 1.300000000000000e-15 | 1.397789099999995e-16 | PASS |
| Force [z] | 4.003497920000000e-15 | 4.134157040000000e-15 | 1.340000000000000e-15 | -1.306591199999998e-16 | PASS |
| Force [x] | -3.492677030000000e-15 | -4.290618700000000e-15 | 2.360000000000000e-15 | 7.979416699999998e-16 | PASS |
| Force [y] | -4.261591310000000e-15 | -4.121812400000000e-15 | 1.300000000000000e-15 | -1.397789099999995e-16 | PASS |
| Force [z] | -4.003497920000000e-15 | -4.134157040000000e-15 | 1.340000000000000e-15 | 1.306591199999998e-16 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | PASS |
| Geometry Si1-x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si2-x | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |
| Geometry Si2-y | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |
| Geometry Si2-z | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |