Input 10-dftbplus_verlet.01-water.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| x (O) (t=200 au) | -1.439672294462581e-18 | 5.029474818285000e-15 | 1.000000000000000e-04 | -5.030914490579462e-15 | PASS |
| y (O) (t=200 au) | -8.897112984625568e-18 | -9.292331809823001e-18 | 1.000000000000000e-04 | 3.952188251974329e-19 | PASS |
| z (O) (t=200 au) | -3.468238009257151e-01 | -3.468238009257000e-01 | 1.000000000000000e-04 | -1.515454428613339e-14 | PASS |
| x (H) (t=200 au) | 1.447837823412274e+00 | 1.447837823412000e+00 | 1.000000000000000e-04 | 2.737809978725636e-13 | PASS |
| y (H) (t=200 au) | 1.530480779437531e-16 | 6.025029371038001e-17 | 1.000000000000000e-04 | 9.279778423337308e-17 | PASS |
| z (H) (t=200 au) | 7.390503166186505e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 1.505462421391712e-13 | PASS |
| x (H) (t=200 au) | -1.447837823412274e+00 | -1.447837823412000e+00 | 1.000000000000000e-04 | -2.737809978725636e-13 | PASS |
| y (H) (t=200 au) | -1.181020531078158e-17 | 8.726150915050000e-17 | 1.000000000000000e-04 | -9.907171446128158e-17 | PASS |
| z (H) (t=200 au) | 7.390503166186505e-01 | 7.390503166185000e-01 | 1.000000000000000e-04 | 1.505462421391712e-13 | PASS |
| Fx (O) (t=200 au) | -4.163336342344337e-17 | 5.599062880002000e-13 | 1.000000000000000e-04 | -5.599479213636234e-13 | PASS |
| Fy (O) (t=200 au) | 1.303200149267558e-16 | -1.115290118012000e-16 | 1.000000000000000e-04 | 2.418490267279558e-16 | PASS |
| Fz (O) (t=200 au) | -9.060493832338840e-03 | -9.060493832761000e-03 | 1.000000000000000e-04 | 4.221605703902398e-13 | PASS |
| Fx (H) (t=200 au) | 8.710019608307140e-03 | 8.710019608157000e-03 | 1.000000000000000e-04 | 1.501403168457927e-13 | PASS |
| Fy (H) (t=200 au) | -1.644354260976919e-16 | 5.219451523246000e-17 | 1.000000000000000e-04 | -2.166299413301519e-16 | PASS |
| Fz (H) (t=200 au) | 4.530246916169545e-03 | 4.530246916375000e-03 | 1.000000000000000e-04 | -2.054554443242651e-13 | PASS |
| Fx (H) (t=200 au) | -8.710019608307112e-03 | -8.710019608717000e-03 | 1.000000000000000e-04 | 4.098874017977039e-13 | PASS |
| Fy (H) (t=200 au) | 3.411541117093610e-17 | 5.933449656873000e-17 | 1.000000000000000e-04 | -2.521908539779391e-17 | PASS |
| Fz (H) (t=200 au) | 4.530246916169323e-03 | 4.530246916387000e-03 | 1.000000000000000e-04 | -2.176774385742597e-13 | PASS |