Input 10-dftbplus_verlet.01-water.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| x (O) (t=200 au) | 2.998511406110543e-16 | 5.029474818285000e-15 | 1.000000000000000e-04 | -4.729623677673946e-15 | PASS |
| y (O) (t=200 au) | -1.615644979722046e-17 | -9.292331809823001e-18 | 1.000000000000000e-04 | -6.864117987397458e-18 | PASS |
| z (O) (t=200 au) | -3.468238009257402e-01 | -3.468238009257000e-01 | 1.000000000000000e-04 | -4.024558464266192e-14 | PASS |
| x (H) (t=200 au) | 1.447837823412023e+00 | 1.447837823412000e+00 | 1.000000000000000e-04 | 2.309263891220326e-14 | PASS |
| y (H) (t=200 au) | 1.506134497285998e-16 | 6.025029371038001e-17 | 1.000000000000000e-04 | 9.036315601821984e-17 | PASS |
| z (H) (t=200 au) | 7.390503166188493e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 3.493871858495368e-13 | PASS |
| x (H) (t=200 au) | -1.447837823412028e+00 | -1.447837823412000e+00 | 1.000000000000000e-04 | -2.819966482547898e-14 | PASS |
| y (H) (t=200 au) | 1.058632975717892e-16 | 8.726150915050000e-17 | 1.000000000000000e-04 | 1.860178842128917e-17 | PASS |
| z (H) (t=200 au) | 7.390503166188480e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 3.480549182199866e-13 | PASS |
| Fx (O) (t=200 au) | 7.517038634563398e-15 | 5.599062880002000e-13 | 1.000000000000000e-04 | -5.523892493656366e-13 | PASS |
| Fy (O) (t=200 au) | -8.375622402712152e-17 | -1.115290118012000e-16 | 1.000000000000000e-04 | 2.777278777407849e-17 | PASS |
| Fz (O) (t=200 au) | -9.060493832886679e-03 | -9.060493832761000e-03 | 1.000000000000000e-04 | -1.256789811110437e-13 | PASS |
| Fx (H) (t=200 au) | 8.710019608525937e-03 | 8.710019608157000e-03 | 1.000000000000000e-04 | 3.689375194237954e-13 | PASS |
| Fy (H) (t=200 au) | 7.982758399758781e-17 | 5.219451523246000e-17 | 1.000000000000000e-04 | 2.763306876512781e-17 | PASS |
| Fz (H) (t=200 au) | 4.530246916121181e-03 | 4.530246916375000e-03 | 1.000000000000000e-04 | -2.538195348344985e-13 | PASS |
| Fx (H) (t=200 au) | -8.710019608533459e-03 | -8.710019608717000e-03 | 1.000000000000000e-04 | 1.835406826522501e-13 | PASS |
| Fy (H) (t=200 au) | 3.928640029533699e-18 | 5.933449656873000e-17 | 1.000000000000000e-04 | -5.540585653919630e-17 | PASS |
| Fz (H) (t=200 au) | 4.530246916765457e-03 | 4.530246916387000e-03 | 1.000000000000000e-04 | 3.784568144982181e-13 | PASS |