The gewald keyword sets the value of the PPPM G-ewald parameter. -Without this setting, LAMMPS chooses the parameter automatically as a -function of cutoff, precision, grid spacing, etc. This means it can -vary from one simulation to the next which may not be desirable for -matching a KSpace solver to a pre-tabulated pairwise potential. This -setting can also be useful if PPPM fails to choose a good grid spacing -and G-ewald parameter automatically. If the value is set to 0.0, -LAMMPS will choose the G-ewald parameter automatically. +
The gewald keyword sets the value of the Ewald or PPPM G-ewald +parameter. Without this setting, LAMMPS chooses the parameter +automatically as a function of cutoff, precision, grid spacing, etc. +This means it can vary from one simulation to the next which may not +be desirable for matching a KSpace solver to a pre-tabulated pairwise +potential. This setting can also be useful if Ewald or PPPM fails to +choose a good grid spacing and G-ewald parameter automatically. If +the value is set to 0.0, LAMMPS will choose the G-ewald parameter +automatically.
The slab keyword allows an Ewald or PPPM solver to be used for a systems that are periodic in x,y but non-periodic in z - a diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index f996e0d994..282d9ff7a0 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -60,14 +60,15 @@ small problems are run on large numbers of processors. A warning will be generated indicating the order parameter is being reduced to allow LAMMPS to run the problem. -The {gewald} keyword sets the value of the PPPM G-ewald parameter. -Without this setting, LAMMPS chooses the parameter automatically as a -function of cutoff, precision, grid spacing, etc. This means it can -vary from one simulation to the next which may not be desirable for -matching a KSpace solver to a pre-tabulated pairwise potential. This -setting can also be useful if PPPM fails to choose a good grid spacing -and G-ewald parameter automatically. If the value is set to 0.0, -LAMMPS will choose the G-ewald parameter automatically. +The {gewald} keyword sets the value of the Ewald or PPPM G-ewald +parameter. Without this setting, LAMMPS chooses the parameter +automatically as a function of cutoff, precision, grid spacing, etc. +This means it can vary from one simulation to the next which may not +be desirable for matching a KSpace solver to a pre-tabulated pairwise +potential. This setting can also be useful if Ewald or PPPM fails to +choose a good grid spacing and G-ewald parameter automatically. If +the value is set to 0.0, LAMMPS will choose the G-ewald parameter +automatically. The {slab} keyword allows an Ewald or PPPM solver to be used for a systems that are periodic in x,y but non-periodic in z - a