Input 10-dftbplus_verlet.01-water.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| x (O) (t=200 au) | -4.733597774662083e-18 | 5.029474818285000e-15 | 1.000000000000000e-04 | -5.034208416059662e-15 | PASS |
| y (O) (t=200 au) | -9.791944745403741e-18 | -9.292331809823001e-18 | 1.000000000000000e-04 | -4.996129355807401e-19 | PASS |
| z (O) (t=200 au) | -3.468238009256994e-01 | -3.468238009257000e-01 | 1.000000000000000e-04 | 6.106226635438361e-16 | PASS |
| x (H) (t=200 au) | 1.447837823412401e+00 | 1.447837823412000e+00 | 1.000000000000000e-04 | 4.012346010995316e-13 | PASS |
| y (H) (t=200 au) | 4.114809919866403e-17 | 6.025029371038001e-17 | 1.000000000000000e-04 | -1.910219451171598e-17 | PASS |
| z (H) (t=200 au) | 7.390503166185282e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 2.819966482547898e-14 | PASS |
| x (H) (t=200 au) | -1.447837823412401e+00 | -1.447837823412000e+00 | 1.000000000000000e-04 | -4.012346010995316e-13 | PASS |
| y (H) (t=200 au) | 1.142948458521940e-16 | 8.726150915050000e-17 | 1.000000000000000e-04 | 2.703333670169401e-17 | PASS |
| z (H) (t=200 au) | 7.390503166185282e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 2.819966482547898e-14 | PASS |
| Fx (O) (t=200 au) | -6.938893903907228e-17 | 5.599062880002000e-13 | 1.000000000000000e-04 | -5.599756769392390e-13 | PASS |
| Fy (O) (t=200 au) | 4.870162798325865e-18 | -1.115290118012000e-16 | 1.000000000000000e-04 | 1.163991745995259e-16 | PASS |
| Fz (O) (t=200 au) | -9.060493832018623e-03 | -9.060493832761000e-03 | 1.000000000000000e-04 | 7.423766462677506e-13 | PASS |
| Fx (H) (t=200 au) | 8.710019608359237e-03 | 8.710019608157000e-03 | 1.000000000000000e-04 | 2.022375322763281e-13 | PASS |
| Fy (H) (t=200 au) | -5.968889905428751e-17 | 5.219451523246000e-17 | 1.000000000000000e-04 | -1.118834142867475e-16 | PASS |
| Fz (H) (t=200 au) | 4.530246916009242e-03 | 4.530246916375000e-03 | 1.000000000000000e-04 | -3.657577712923299e-13 | PASS |
| Fx (H) (t=200 au) | -8.710019608359182e-03 | -8.710019608717000e-03 | 1.000000000000000e-04 | 3.578179419427840e-13 | PASS |
| Fy (H) (t=200 au) | 5.481873625596164e-17 | 5.933449656873000e-17 | 1.000000000000000e-04 | -4.515760312768363e-18 | PASS |
| Fz (H) (t=200 au) | 4.530246916009353e-03 | 4.530246916387000e-03 | 1.000000000000000e-04 | -3.776466986349369e-13 | PASS |