Input 10-dftbplus_verlet.01-water.inp

Commits > Commit 8f782d5cf55620fdc67b764848371cb8de44e683 > Run spack_foss-2022a_cuda_serial

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
Compare to other inputs