Input 10-dftbplus_verlet.01-water.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| x (O) (t=200 au) | 4.685196397100306e-18 | 5.029474818285000e-15 | 1.000000000000000e-04 | -5.024789621887900e-15 | PASS |
| y (O) (t=200 au) | -1.819701576360020e-18 | -9.292331809823001e-18 | 1.000000000000000e-04 | 7.472630233462980e-18 | PASS |
| z (O) (t=200 au) | -3.468238009257343e-01 | -3.468238009257000e-01 | 1.000000000000000e-04 | -3.436140261214859e-14 | PASS |
| x (H) (t=200 au) | 1.447837823412083e+00 | 1.447837823412000e+00 | 1.000000000000000e-04 | 8.304468224196171e-14 | PASS |
| y (H) (t=200 au) | -2.968593140018426e-16 | 6.025029371038001e-17 | 1.000000000000000e-04 | -3.571096077122226e-16 | PASS |
| z (H) (t=200 au) | 7.390503166188021e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 3.020916850005051e-13 | PASS |
| x (H) (t=200 au) | -1.447837823412083e+00 | -1.447837823412000e+00 | 1.000000000000000e-04 | -8.304468224196171e-14 | PASS |
| y (H) (t=200 au) | 3.257463001417368e-16 | 8.726150915050000e-17 | 1.000000000000000e-04 | 2.384847909912368e-16 | PASS |
| z (H) (t=200 au) | 7.390503166188021e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 3.020916850005051e-13 | PASS |
| Fx (O) (t=200 au) | 5.657189633811774e-17 | 5.599062880002000e-13 | 1.000000000000000e-04 | -5.598497161038619e-13 | PASS |
| Fy (O) (t=200 au) | 6.834954152972877e-17 | -1.115290118012000e-16 | 1.000000000000000e-04 | 1.798785533309288e-16 | PASS |
| Fz (O) (t=200 au) | -9.060493833119160e-03 | -9.060493832761000e-03 | 1.000000000000000e-04 | -3.581596824675515e-13 | PASS |
| Fx (H) (t=200 au) | 8.710019608221153e-03 | 8.710019608157000e-03 | 1.000000000000000e-04 | 6.415354358857428e-14 | PASS |
| Fy (H) (t=200 au) | -1.797052343185330e-16 | 5.219451523246000e-17 | 1.000000000000000e-04 | -2.318997495509930e-16 | PASS |
| Fz (H) (t=200 au) | 4.530246916559622e-03 | 4.530246916375000e-03 | 1.000000000000000e-04 | 1.846214153777836e-13 | PASS |
| Fx (H) (t=200 au) | -8.710019608221237e-03 | -8.710019608717000e-03 | 1.000000000000000e-04 | 4.957631527524597e-13 | PASS |
| Fy (H) (t=200 au) | 1.113556927888042e-16 | 5.933449656873000e-17 | 1.000000000000000e-04 | 5.202119622007418e-17 | PASS |
| Fz (H) (t=200 au) | 4.530246916559524e-03 | 4.530246916387000e-03 | 1.000000000000000e-04 | 1.725243212180594e-13 | PASS |