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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8533 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-06 21:20:08 +00:00
parent e4d3494ab2
commit d6a1220341
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41
doc/kspace_style.html
View File

@ -15,11 +15,15 @@
</P>
<PRE>kspace_style style value
</PRE>
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/tip4p</I> or <I>ewald/n</I> or <I>pppm/gpu</I> or <I>ewald/omp</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>pppm/proxy</I> or <I>pppm/tip4p/proxy</I>
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/omp</I> or <I>ewald/n</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>pppm/proxy</I> or <I>pppm/tip4p/proxy</I>
<PRE> <I>none</I> value = none
<I>ewald</I> value = accuracy
accuracy = desired relative error in forces
<I>ewald/omp</I> value = accuracy
accuracy = desired relative error in forces
<I>ewald/n</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/cg</I> value = accuracy (smallq)
@ -27,20 +31,15 @@
smallq = cutoff for charges to be considered (optional) (charge units)
<I>pppm/tip4p</I> value = accuracy
accuracy = desired relative error in forces
<I>ewald/n</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/gpu</I> value = accuracy
accuracy = desired relative error in forces
<I>ewald/omp</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/omp</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/tip4p/omp</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/proxy</I> value = accuracy
accuracy = desired relative error in forces
</PRE>
<PRE> <I>pppm/tip4p/proxy</I> value = accuracy
accuracy = desired relative error in forces
<I>pppm/tip4p/proxy</I> value = accuracy
accuracy = desired relative error in forces
</PRE>
@ -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.
</P>
<HR>
<P>The <I>ewald</I> style performs a standard Ewald summation as described in
any solid-state physics text.
</P>
<P>The <I>ewald/n</I> style augments <I>ewald</I> by adding long-range dispersion
sum capabilities for 1/r^N potentials and is useful for simulation of
interfaces <A HREF = "#Veld">(Veld)</A>. It also performs standard coulombic Ewald
summations, but in a more efficient manner than the <I>ewald</I> style.
The 1/r^N capability means that Lennard-Jones or Buckingham potentials
can be used with <I>ewald/n</I> without a cutoff, i.e. they become full
long-range potentials.
</P>
<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
(triclinic symmetry) simulation boxes.
</P>
<HR>
<P>The <I>pppm</I> style invokes a particle-particle particle-mesh solver
<A HREF = "#Hockney">(Hockney)</A> 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 <A HREF = "pair_style.html">pair styles</A> with a
<I>long/tip4p</I> in their style name.
</P>
<P>The <I>ewald/n</I> style augments <I>ewald</I> by adding long-range dispersion
sum capabilities for 1/r^N potentials and is useful for simulation of
interfaces <A HREF = "#Veld">(Veld)</A>. It also performs standard coulombic Ewald
summations, but in a more efficient manner than the <I>ewald</I> style.
The 1/r^N capability means that Lennard-Jones or Buckingham potentials
can be used with <I>ewald/n</I> without a cutoff, i.e. they become full
long-range potentials.
</P>
<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
(triclinic symmetry) simulation boxes.
</P>
<P>The <I>pppm/proxy</I> style is a special variant for calculations
in hybrid OpenMP/MPI parallel mode. It is functionally equivalent
with <I>pppm</I>, but it its force computation is being executed

38
doc/kspace_style.txt
View File

@ -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