diff --git a/doc/kspace_style.html b/doc/kspace_style.html index 2df6f8331d..5ccc5bd3c1 100644 --- a/doc/kspace_style.html +++ b/doc/kspace_style.html @@ -15,11 +15,15 @@
kspace_style style value-
none value = none
ewald value = accuracy
accuracy = desired relative error in forces
+ ewald/omp value = accuracy
+ accuracy = desired relative error in forces
+ ewald/n value = accuracy
+ accuracy = desired relative error in forces
pppm value = accuracy
accuracy = desired relative error in forces
pppm/cg value = accuracy (smallq)
@@ -27,20 +31,15 @@
smallq = cutoff for charges to be considered (optional) (charge units)
pppm/tip4p value = accuracy
accuracy = desired relative error in forces
- ewald/n value = accuracy
- accuracy = desired relative error in forces
pppm/gpu value = accuracy
accuracy = desired relative error in forces
- ewald/omp value = accuracy
- accuracy = desired relative error in forces
pppm/omp value = accuracy
accuracy = desired relative error in forces
pppm/tip4p/omp value = accuracy
accuracy = desired relative error in forces
pppm/proxy value = accuracy
- accuracy = desired relative error in forces
-
- pppm/tip4p/proxy value = accuracy
+ accuracy = desired relative error in forces
+ pppm/tip4p/proxy value = accuracy
accuracy = desired relative error in forces
@@ -60,9 +59,24 @@ style, the cutoff for Coulombic or other 1/r^N interactions is
effectively infinite; each charge in the system interacts with charges
in an infinite array of periodic images of the simulation domain.
+The ewald style performs a standard Ewald summation as described in any solid-state physics text.
+The ewald/n style augments ewald by adding long-range dispersion +sum capabilities for 1/r^N potentials and is useful for simulation of +interfaces (Veld). It also performs standard coulombic Ewald +summations, but in a more efficient manner than the ewald style. +The 1/r^N capability means that Lennard-Jones or Buckingham potentials +can be used with ewald/n without a cutoff, i.e. they become full +long-range potentials. +
+Currently, only the ewald/n style can be used with non-orthogonal +(triclinic symmetry) simulation boxes. +
+The pppm style invokes a particle-particle particle-mesh solver (Hockney) which maps atom charge to a 3d mesh, uses 3d FFTs to solve Poisson's equation on the mesh, then interpolates electric @@ -84,17 +98,6 @@ adds a charge at the massless 4th site in each TIP4P water molecule. It should be used with pair styles with a long/tip4p in their style name.
-The ewald/n style augments ewald by adding long-range dispersion -sum capabilities for 1/r^N potentials and is useful for simulation of -interfaces (Veld). It also performs standard coulombic Ewald -summations, but in a more efficient manner than the ewald style. -The 1/r^N capability means that Lennard-Jones or Buckingham potentials -can be used with ewald/n without a cutoff, i.e. they become full -long-range potentials. -
-Currently, only the ewald/n style can be used with non-orthogonal -(triclinic symmetry) simulation boxes. -
The pppm/proxy style is a special variant for calculations in hybrid OpenMP/MPI parallel mode. It is functionally equivalent with pppm, but it its force computation is being executed diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt index 4a334ff078..c71e5ba2de 100644 --- a/doc/kspace_style.txt +++ b/doc/kspace_style.txt @@ -12,10 +12,14 @@ kspace_style command :h3 kspace_style style value :pre -style = {none} or {ewald} or {pppm} or {pppm/cg} or {pppm/tip4p} or {ewald/n} or {pppm/gpu} or {ewald/omp} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {pppm/proxy} or {pppm/tip4p/proxy} :ulb,l +style = {none} or {ewald} or {ewald/omp} or {ewald/n} or {pppm} or {pppm/cg} or {pppm/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {pppm/proxy} or {pppm/tip4p/proxy} :ulb,l {none} value = none {ewald} value = accuracy accuracy = desired relative error in forces + {ewald/omp} value = accuracy + accuracy = desired relative error in forces + {ewald/n} value = accuracy + accuracy = desired relative error in forces {pppm} value = accuracy accuracy = desired relative error in forces {pppm/cg} value = accuracy (smallq) @@ -23,18 +27,14 @@ style = {none} or {ewald} or {pppm} or {pppm/cg} or {pppm/tip4p} or {ewald/n} or smallq = cutoff for charges to be considered (optional) (charge units) {pppm/tip4p} value = accuracy accuracy = desired relative error in forces - {ewald/n} value = accuracy - accuracy = desired relative error in forces {pppm/gpu} value = accuracy accuracy = desired relative error in forces - {ewald/omp} value = accuracy - accuracy = desired relative error in forces {pppm/omp} value = accuracy accuracy = desired relative error in forces {pppm/tip4p/omp} value = accuracy accuracy = desired relative error in forces {pppm/proxy} value = accuracy - accuracy = desired relative error in forces :pre + accuracy = desired relative error in forces {pppm/tip4p/proxy} value = accuracy accuracy = desired relative error in forces :pre :ule @@ -54,9 +54,24 @@ style, the cutoff for Coulombic or other 1/r^N interactions is effectively infinite; each charge in the system interacts with charges in an infinite array of periodic images of the simulation domain. +:line + The {ewald} style performs a standard Ewald summation as described in any solid-state physics text. +The {ewald/n} style augments {ewald} by adding long-range dispersion +sum capabilities for 1/r^N potentials and is useful for simulation of +interfaces "(Veld)"_#Veld. It also performs standard coulombic Ewald +summations, but in a more efficient manner than the {ewald} style. +The 1/r^N capability means that Lennard-Jones or Buckingham potentials +can be used with {ewald/n} without a cutoff, i.e. they become full +long-range potentials. + +Currently, only the {ewald/n} style can be used with non-orthogonal +(triclinic symmetry) simulation boxes. + +:line + The {pppm} style invokes a particle-particle particle-mesh solver "(Hockney)"_#Hockney which maps atom charge to a 3d mesh, uses 3d FFTs to solve Poisson's equation on the mesh, then interpolates electric @@ -78,17 +93,6 @@ adds a charge at the massless 4th site in each TIP4P water molecule. It should be used with "pair styles"_pair_style.html with a {long/tip4p} in their style name. -The {ewald/n} style augments {ewald} by adding long-range dispersion -sum capabilities for 1/r^N potentials and is useful for simulation of -interfaces "(Veld)"_#Veld. It also performs standard coulombic Ewald -summations, but in a more efficient manner than the {ewald} style. -The 1/r^N capability means that Lennard-Jones or Buckingham potentials -can be used with {ewald/n} without a cutoff, i.e. they become full -long-range potentials. - -Currently, only the {ewald/n} style can be used with non-orthogonal -(triclinic symmetry) simulation boxes. - The {pppm/proxy} style is a special variant for calculations in hybrid OpenMP/MPI parallel mode. It is functionally equivalent with {pppm}, but it its force computation is being executed