<LI>If you find a bug, <A HREF = "Section_errors.html#10_2">this section</A> describes
how to report it.
<LI>If you publish a paper using LAMMPS results, send the citation (and
any cool pictures or movies if you like) to add to the Publications,
Pictures, and Movies pages of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>, with links
and attributions back to you.
<LI>Create a new Makefile.machine that can be added to the src/MAKE
directory.
<LI>The tools sub-directory of the LAMMPS distribution has various
stand-alone codes for pre- and post-processing of LAMMPS data. More
details are given in <A HREF = "Section_tools.html">this section</A>. If you write
a new tool that users will find useful, it can be added to the LAMMPS
distribution.
<LI>LAMMPS is designed to be easy to extend with new code for features
like potentials, boundary conditions, diagnostic computations, etc.
<A HREF = "Section_modify.html">This section</A> gives details. If you add a
feature of general interest, it can be added to the LAMMPS
distribution.
<LI>The Benchmark page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> lists LAMMPS
performance on various platforms. The files needed to run the
benchmarks are part of the LAMMPS distribution. If your machine is
sufficiently different from those listed, your timing data can be
added to the page.
<LI>You can send feedback for the User Comments page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
Site</A>. It might be added to the page. No promises.
<LI>Cash. Small denominations, unmarked bills preferred. Paper sack OK.
Leave on desk. VISA also accepted. Chocolate chip cookies
encouraged.
</UL>
<HR>
<H4><A NAME = "1_5"></A>1.5 Acknowledgments and citations
</H4>
<P>LAMMPS development has been funded by the <A HREF = "http://www.doe.gov">US Department of
Energy</A> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
programs and its <A HREF = "http://www.sc.doe.gov/ascr/home.html">OASCR</A> and <A HREF = "http://www.er.doe.gov/production/ober/ober_top.html">OBER</A> offices.
</P>
<P>Specifically, work on the latest version was funded in part by the US
Department of Energy's Genomics:GTL program
(<A HREF = "http://www.doegenomestolife.org">www.doegenomestolife.org</A>) under the <A HREF = "http://www.genomes2life.org">project</A>, "Carbon
Sequestration in Synechococcus Sp.: From Molecular Machines to
Hierarchical Modeling".
</P>
<P>The following papers describe the parallel algorithms used in LAMMPS.
</P>
<P>S. J. Plimpton, <B>Fast Parallel Algorithms for Short-Range Molecular
Dynamics</B>, J Comp Phys, 117, 1-19 (1995).
</P>
<P>S. J. Plimpton, R. Pollock, M. Stevens, <B>Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations</B>, in Proc of the
Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN (March 1997).
</P>
<P>If you use LAMMPS results in your published work, please cite the J
Comp Phys reference and include a pointer to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>
(http://lammps.sandia.gov).
</P>
<P>If you send is information about your publication, we'll be pleased to
add it to the Publications page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>. Ditto
for a picture or movie for the Pictures or Movies pages.
</P>
<P>The core group of LAMMPS developers is at Sandia National Labs. They
include <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul Crozier, and Aidan Thompson and can
be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
</P>
<P>Here are various folks who have made significant contributions to
features in LAMMPS. The most recent contributions are at the top of
the list.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >pppm GPU single and double </TD><TD > Mike Brown (ORNL)</TD></TR>
<TR><TD >optimized pair potentials for lj/cut, charmm/long, eam, morse </TD><TD > James Fischer (High Performance Technologies), David Richie and Vincent Natoli (Stone Ridge Technologies)</TD></TR>
<TR><TD >fix wall/lj126 </TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >Stillinger-Weber and Tersoff potentials </TD><TD > Aidan Thompson and Xiaowang Zhou (Sandia)</TD></TR>
<TR><TD >region prism </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >LJ tail corrections for energy/pressure </TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >OPLS dihedral potential</TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)</TD></TR>
<TR><TD >faster pair hybrid potential</TD><TD > James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)</TD></TR>
<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (Sandia)</TD></TR>
<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>hybrid</I>
</UL>
<PRE> args = none for any style except <I>hybrid</I>
<I>hybrid</I> args = list of one or more sub-styles
</PRE>
<P><B>Examples:</B>
</P>
<PRE>atom_style atomic
atom_style bond
atom_style full
atom_style hybrid charge bond
</PRE>
<P><B>Description:</B>
</P>
<P>Define what style of atoms to use in a simulation. This determines
what attributes are associated with the atoms. This command must be
used before a simulation is setup via a <A HREF = "read_data.html">read_data</A>,
<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "create_box.html">create_box</A>
command.
</P>
<P>Once a style is assigned, it cannot be changed, so use a style general
enough to encompass all attributes. E.g. with style <I>bond</I>, angular
terms cannot be used or added later to the model. It is OK to use a
style more general than needed, though it may be slightly inefficient.
</P>
<P>The choice of style affects what quantities are stored by each atom,
what quantities are communicated between processors to enable forces
to be computed, and what quantities are listed in the data file read
by the <A HREF = "read_data.html">read_data</A> command.
</P>
<P>These are the additional attributes of each style and the typical
kinds of physical systems they are used to model. All styles store
coordinates, velocities, atom IDs and types. See the
<A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>, and
<A HREF = "set.html">set</A> commands for info on how to set these various
quantities.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD ><I>angle</I> </TD><TD > bonds and angles </TD><TD > bead-spring polymers with stiffness </TD></TR>
<TR><TD ><I>atomic</I> </TD><TD > only the default values </TD><TD > coarse-grain liquids, solids, metals </TD></TR>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>style_name = <I>nvt</I> or <I>npt</I> or <I>nph</I>
<PRE>one or more keyword value pairs may be appended
keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I>
<I>temp</I> values = Tstart Tstop Tdamp
Tstart,Tstop = external temperature at start/end of run
Tdamp = temperature damping parameter (time units)
<I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
Pdamp = pressure damping parameter (time units)
<I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
Pdamp = stress damping parameter (time units)
<I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
<I>tchain</I> value = length of thermostat chain (1 = single thermostat)
<I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
<I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
<I>tloop</I> value = number of sub-cycles to perform on thermostat
<I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
<I>nreset</I> value = reset reference cell every this many timesteps
<I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
- <I>dilate</I> value = <I>all</I> or <I>partial</I>
+ <I>dilate</I> value = <I>all</I> or <I>partial</I>
+ <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
+ <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
+ <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nvt temp 300.0 300.0 100.0
fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
ID, group-ID are documented in "fix"_fix.html command :ulb,l
style_name = {nvt} or {npt} or {nph} :l
one or more keyword value pairs may be appended
keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate}
{temp} values = Tstart Tstop Tdamp
Tstart,Tstop = external temperature at start/end of run
Tdamp = temperature damping parameter (time units)
{iso} or {aniso} or {tri} values = Pstart Pstop Pdamp
Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
Pdamp = pressure damping parameter (time units)
{x} or {y} or {z} or {xy} or {yz} or {xz} values = Pstart Pstop Pdamp
Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
Pdamp = stress damping parameter (time units)
{couple} = {none} or {xyz} or {xy} or {yz} or {xz}
{tchain} value = length of thermostat chain (1 = single thermostat)
{pchain} values = length of thermostat chain on barostat (0 = no thermostat)
{mtk} value = {yes} or {no} = add in MTK adjustment term or not
{tloop} value = number of sub-cycles to perform on thermostat
{ploop} value = number of sub-cycles to perform on barostat thermostat
{nreset} value = reset reference cell every this many timesteps
{drag} value = drag factor added to barostat/thermostat (0.0 = no drag)
- {dilate} value = {all} or {partial} :pre
+ {dilate} value = {all} or {partial}
+ {scaleyz} value = {yes} or {no} = scale yz with lz
+ {scalexz} value = {yes} or {no} = scale xz with lz
+ {scalexy} value = {yes} or {no} = scale xy with ly :pre
:ule
[Examples:]
fix 1 all nvt temp 300.0 300.0 100.0
fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
+<UL><LI>Rc = global cutoff, -1 means cutoff of half the shortest box length
+
+<LI>zero or more keyword/value pairs may be appended
+
+<LI>keyword = <I>hartree</I> or <I>dproduct</I> or <I>uhf</I> or <I>free</I> or <I>pbc</I> or <I>fix</I> or <I>harm</I> or <I>ermscale</I> or <I>flex_press</I>
+
+<PRE> <I>hartree</I> value = none
+ <I>dproduct</I> value = none
+ <I>uhf</I> value = none
+ <I>free</I> value = none
+ <I>pbc</I> value = Plen
+ Plen = periodic width of electron = -1 or positive value (distance units)
+ <I>fix</I> value = Flen
+ Flen = fixed width of electron = -1 or positive value (distance units)
+ <I>harm</I> value = width
+ width = harmonic width constraint
+ <I>ermscale</I> value = factor
+ factor = scaling between electron mass and width variable mass
+ <I>flex_press</I> value = none
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style awpmd/cut -1
+pair_style awpmd/cut 40.0 uhf free
+pair_coeff * *
+pair_coeff 2 2 20.0
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This pair style contains an implementation of the Antisymmetrized Wave
+Packet Molecular Dynamics (AWPMD) method. Need citation here. Need
+basic formulas here. Could be links to other documents.
+</P>
+<P>Rc is the cutoff.
+</P>
+<P>The pair_style command allows for several optional keywords
+to be specified.
+</P>
+<P>The <I>hartree</I>, <I>dproduct</I>, and <I>uhf</I> keywords specify the form of the
+initial trial wave function for the system. If the <I>hartree</I> keyword
+is used, then a Hartree multielectron trial wave function is used. If
+the <I>dproduct</I> keyword is used, then a trial function which is a
+product of two determinants for each spin type is used. If the <I>uhf</I>
+keyword is used, then an unrestricted Hartree-Fock trial wave function
+is used.
+</P>
+<P>The <I>free</I>, <I>pbc</I>, and <I>fix</I> keywords specify a width constraint on
+the electron wavepackets. If the <I>free</I> keyword is specified, then there is no
+constraint. If the <I>pbc</I> keyword is used and <I>Plen</I> is specified as
+-1, then the maximum width is half the shortest box length. If <I>Plen</I>
+is a positive value, then the value is the maximum width. If the
+<I>fix</I> keyword is used and <I>Flen</I> is specified as -1, then electrons
+have a constant width that is read from the data file. If <I>Flen</I> is a
+positive value, then the constant width for all electrons is set to
+<I>Flen</I>.
+</P>
+<P>The <I>harm</I> keyword allow oscillations in the width of the
+electron wavepackets. More details are needed.
+</P>
+<P>The <I>ermscale</I> keyword specifies a unitless scaling factor
+between the electron masses and the width variable mass. More
+details needed.
+</P>
+<P>If the <I>flex_press</I> keyword is used, then a contribution from the
+electrons is added to the total virial and pressure of the system.
+</P>
+<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
+wavepacket</A> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above, or in the data file or restart files read by the
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutoff (distance units)
+</UL>
+<P>For <I>awpmd/cut</I>, the cutoff coefficient is optional. If it is not
+used (as in some of the examples above), the default global value
<LI>style = <I>delete</I> or <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>plane</I> or <I>prism</I> or <I>sphere</I> or <I>union</I> or <I>intersect</I>
<PRE> <I>delete</I> = no args
<I>block</I> args = xlo xhi ylo yhi zlo zhi
xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
<I>cone</I> args = dim c1 c2 radlo radhi lo hi
dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cone
c1,c2 = coords of cone axis in other 2 dimensions (distance units)
radlo,radhi = cone radii at lo and hi end (distance units)
lo,hi = bounds of cone in dim (distance units)
<I>cylinder</I> args = dim c1 c2 radius lo hi
dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
radius = cylinder radius (distance units)
lo,hi = bounds of cylinder in dim (distance units)
<I>plane</I> args = px py pz nx ny nz
px,py,pz = point on the plane (distance units)
nx,ny,nz = direction normal to plane (distance units)
<LI>style = <I>delete</I> or <I>index</I> or <I>loop</I> or <I>world</I> or <I>universe</I> or <I>uloop</I> or <I>string</I> or <I>equal</I> or <I>atom</I>
<PRE> <I>delete</I> = no args
<I>index</I> args = one or more strings
<I>loop</I> args = N
N = integer size of loop, loop from 1 to N inclusive
<I>loop</I> args = N pad
N = integer size of loop, loop from 1 to N inclusive
pad = all values will be same length, e.g. 001, 002, ..., 100
<I>loop</I> args = N1 N2
N1,N2 = loop from N1 to N2 inclusive
<I>loop</I> args = N1 N2 pad
N1,N2 = loop from N1 to N2 inclusive
pad = all values will be same length, e.g. 050, 051, ..., 100
<I>world</I> args = one string for each partition of processors
<I>universe</I> args = one or more strings
<I>uloop</I> args = N
N = integer size of loop
<I>uloop</I> args = N pad
N = integer size of loop
pad = all values will be same length, e.g. 001, 002, ..., 100
<I>string</I> arg = one string
<I>equal</I> or <I>atom</I> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {string} or {equal} or {atom} :l
{delete} = no args
{index} args = one or more strings
{loop} args = N
N = integer size of loop, loop from 1 to N inclusive
{loop} args = N pad
N = integer size of loop, loop from 1 to N inclusive
pad = all values will be same length, e.g. 001, 002, ..., 100
{loop} args = N1 N2
N1,N2 = loop from N1 to N2 inclusive
{loop} args = N1 N2 pad
N1,N2 = loop from N1 to N2 inclusive
pad = all values will be same length, e.g. 050, 051, ..., 100
{world} args = one string for each partition of processors
{universe} args = one or more strings
{uloop} args = N
N = integer size of loop
{uloop} args = N pad
N = integer size of loop
pad = all values will be same length, e.g. 001, 002, ..., 100
{string} arg = one string
{equal} or {atom} args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
numbers = 0.0, 100, -5.4, 2.8e-4, etc
constants = PI
thermo keywords = vol, ke, press, etc from "thermo_style"_thermo_style.html
void Cuda_FixNHCuda_nh_v_press(cuda_shared_data* sdata, int groupbit, double* factor_h,int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
void Cuda_FixNHCuda_nh_v_press_and_nve_v_NoBias(cuda_shared_data* sdata, int groupbit, double* factor_h,int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
void Cuda_FixNHCuda_nh_v_temp(cuda_shared_data* sdata, int groupbit, F_FLOAT factor_eta,int mynlocal)//mynlocal can be nfirst if firstgroup==igroup see cpp
void Cuda_FixNHCuda_nve_v_and_nh_v_press_NoBias(cuda_shared_data* sdata,int groupbit, double* factor_h, int mynlocal,int p_triclinic)//mynlocal can be nfirst if firstgroup==igroup see cpp
error->all("Pair style is incompatible with KSpace style");
g_ewald = force->kspace->g_ewald;
cuda->shared_data.pair.g_ewald=g_ewald;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
if(ncoultablebits) error->warning("# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
if(ncoultablebits) error->warning("# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
error->all("Pair style is incompatible with KSpace style");
g_ewald = force->kspace->g_ewald;
cuda->shared_data.pair.g_ewald=g_ewald;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
if(ncoultablebits) error->warning("# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
error->all("Pair style buck/coul/long requires atom attribute q");
// request regular or rRESPA neighbor lists
int irequest;
- if (strcmp(update->integrate_style,"respa") == 0) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
+ if (strstr(update->integrate_style,"respa")) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
if(ncoultablebits) error->warning("# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
MYDBG(printf("# CUDA PairCGCMMCoulCutCuda::init_style start\n"); )
// request regular or rRESPA neighbor lists
int irequest;
- if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
+ if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else
{
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
//neighbor->style=0; //0=NSQ neighboring
}
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
cut_respa=NULL;
if (force->newton) error->warning("Pair style uses does not use \"newton\" setting. You might test if \"newton off\" makes the simulation run faster.");
MYDBG(printf("# CUDA PairCGCMMCoulCutCuda::init_style end\n"); )
MYDBG(printf("# CUDA PairCGCMMCoulDebyeCuda::init_style start\n"); )
// request regular or rRESPA neighbor lists
int irequest;
- if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
+ if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else
{
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
//neighbor->style=0; //0=NSQ neighboring
}
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
cut_respa=NULL;
if (force->newton) error->warning("Pair style uses does not use \"newton\" setting. You might test if \"newton off\" makes the simulation run faster.");
MYDBG(printf("# CUDA PairCGCMMCoulDebyeCuda::init_style end\n"); )
MYDBG(printf("# CUDA PairCGCMMCoulLongCuda::init_style start\n"); )
// request regular or rRESPA neighbor lists
int irequest;
- if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
+ if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else
{
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->cudable = 1;
//neighbor->style=0; //0=NSQ neighboring
}
g_ewald = force->kspace->g_ewald;
cuda->shared_data.pair.g_ewald=g_ewald;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
cut_respa=NULL;
if (force->newton) error->warning("Pair style uses does not use \"newton\" setting. You might test if \"newton off\" makes the simulation run faster.");
MYDBG(printf("# CUDA PairCGCMMCoulLongCuda::init_style end\n"); )
if (force->newton) error->warning("Pair style uses does not use \"newton\" setting. You might test if \"newton off\" makes the simulation run faster.");
if (force->kspace == NULL)
error->all("Pair style is incompatible with KSpace style");
g_ewald = force->kspace->g_ewald;
cuda->shared_data.pair.g_ewald=g_ewald;
cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
if(ncoultablebits) error->warning("# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
- int sharedmemsize=(32+32*(sdata->pppm.nupper-sdata->pppm.nlower+1)+sdata->pppm.order*(sdata->pppm.order/2-(1-sdata->pppm.order)/2+1))*sizeof(PPPM_FLOAT);
- int sharedmemsize=(32+3*32*(sdata->pppm.nupper-sdata->pppm.nlower+1)+sdata->pppm.order*(sdata->pppm.order/2-(1-sdata->pppm.order)/2+1))*sizeof(PPPM_FLOAT);