diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html index 5b934c4d3a..10676b142e 100644 --- a/doc/kspace_modify.html +++ b/doc/kspace_modify.html @@ -64,7 +64,7 @@ user-specified accuracy and pairwise cutoff. Values for x,y,z of

The mesh/disp keyword sets the grid size for kspace style pppm/disp. This is the FFT mesh for long-range dispersion and ach dimension must be factorizable into powers of 2, 3, and 5. When this -option is not set, the PPPM solver chooses its own grid size, +option is not set, the PPPM solver chooses its own grid size, consistent with the user-specified accuracy and pairwise cutoff. Values for x,y,z of 0,0,0 unset the option.

diff --git a/doc/kspace_style.html b/doc/kspace_style.html index f21546e197..9e2b732165 100644 --- a/doc/kspace_style.html +++ b/doc/kspace_style.html @@ -77,7 +77,7 @@ style to perform consistent short-range pairwise calculations. This means that the name of the pair style contains a matching keyword to the name of the KSpace style, as in this table:

-
+
diff --git a/doc/neigh_modify.html b/doc/neigh_modify.html index b0b128a62d..fd413e7e5e 100644 --- a/doc/neigh_modify.html +++ b/doc/neigh_modify.html @@ -122,6 +122,17 @@ times; they require one check for each time they have been specified. the delete_bonds command for information on turning off bond interactions.

+

IMPORTANT NOTE: Excluding pairwise interactions will not work +correctly when also using a long-range solver via the +kspace_style command. LAMMPS will give a warning +to this effect. This is because the short-range pairwise interaction +needs to subtract off a term from the total energy for pairs whose +short-range interaction is excluded, to compensate for how the +long-range solver treats the interaction. This is done correctly for +pairwise interactions that are excluded (or weighted) via the +special_bonds command. But it is not done for +interactions that are excluded via these neigh_modify exclude options. +

The page and one options affect how memory is allocated for the neighbor lists. For most simulations the default settings for these options are fine, but if a very large problem is being run or a very

Pair style KSpace style
coul/long ewald or pppm
coul/msm msm