ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

eliminate msm styles for now

Browse Source
This commit is contained in:
Axel Kohlmeyer
2011-11-06 15:57:18 -05:00
parent c1aaa2c1bd
commit c5ac2333f7
6 changed files with 0 additions and 717 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/GPU/Install.sh
View File

@ -58,10 +58,6 @@ if (test $1 = 1) then
if (test -e ../pair_cg_cmm_coul_long.cpp) then
cp pair_cg_cmm_coul_long_gpu.cpp ..
cp pair_cg_cmm_coul_long_gpu.h ..
cp pair_cg_cmm_coul_msm.cpp ..
cp pair_cg_cmm_coul_msm.h ..
cp pair_cg_cmm_coul_msm_gpu.cpp ..
cp pair_cg_cmm_coul_msm_gpu.h ..
fi
if (test -e ../pppm.cpp) then
@ -120,8 +116,6 @@ elif (test $1 = 0) then
rm -f ../pair_coul_long_gpu.cpp
rm -f ../pair_cg_cmm_gpu.cpp
rm -f ../pair_cg_cmm_coul_long_gpu.cpp
rm -f ../pair_cg_cmm_coul_msm.cpp
rm -f ../pair_cg_cmm_coul_msm_gpu.cpp
rm -f ../fix_gpu.cpp
rm -f ../pair_omp_gpu.cpp
@ -143,8 +137,6 @@ elif (test $1 = 0) then
rm -f ../pair_coul_long_gpu.h
rm -f ../pair_cg_cmm_gpu.h
rm -f ../pair_cg_cmm_coul_long_gpu.h
rm -f ../pair_cg_cmm_coul_msm.h
rm -f ../pair_cg_cmm_coul_msm_gpu.h
rm -f ../fix_gpu.h
rm -f ../gpu_extra.h

12
src/GPU/Package.sh
View File

@ -33,18 +33,6 @@ for file in *.cpp *.h; do
if (test $file = pair_cg_cmm_coul_long_gpu.h -a ! -e ../pair_cg_cmm_coul_long.cpp) then
continue
fi
if (test $file = pair_cg_cmm_coul_msm.cpp -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test $file = pair_cg_cmm_coul_msm.h -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test $file = pair_cg_cmm_coul_msm_gpu.cpp -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test $file = pair_cg_cmm_coul_msm_gpu.h -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test ! -e ../$file) then
echo " creating src/$file"

290
src/GPU/pair_cg_cmm_coul_msm.cpp
View File

@ -1,290 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
CMM coarse grained MD potentials. Coulomb with MSM version.
Contributing author: Mike Brown <brownw@ornl.gov>
------------------------------------------------------------------------- */
#include "string.h"
#include "pair_cg_cmm_coul_msm.h"
#include "memory.h"
#include "atom.h"
#include "force.h"
#include "kspace.h"
using namespace LAMMPS_NS;
enum {C3=0,C4=1};
/* ---------------------------------------------------------------------- */
PairCGCMMCoulMSM::PairCGCMMCoulMSM(LAMMPS *lmp) : PairCMMCommon(lmp)
{
respa_enable = 0;
single_enable = 0;
}
/* ---------------------------------------------------------------------- */
PairCGCMMCoulMSM::~PairCGCMMCoulMSM()
{
if (allocated_coul) {
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
allocated_coul=0;
}
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSM::allocate()
{
PairCMMCommon::allocate();
allocated_coul = 1;
int n = atom->ntypes;
memory->create(cut_lj,n+1,n+1,"paircg:cut_lj");
memory->create(cut_ljsq,n+1,n+1,"paircg:cut_ljsq");
memory->create(cut_coul,n+1,n+1,"paircg:cut_coul");
memory->create(cut_coulsq,n+1,n+1,"paircg:cut_coulsq");
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairCGCMMCoulMSM::settings(int narg, char **arg)
{
// strip off smoothing type and send args to parent
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
if (strcmp(arg[0],"C3") == 0)
_smooth = C3;
else if (strcmp(arg[0],"C4") == 0)
_smooth = C4;
else error->all(FLERR,"Illegal pair_style command");
PairCMMCommon::settings(narg-1,&arg[1]);
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSM::init_style()
{
if (!atom->q_flag)
error->all(FLERR,"Pair style cg/cut/coul/msm requires atom attribute q");
PairCMMCommon::init_style();
_ia=-1.0/cut_coul_global;
_ia2=_ia*_ia;
_ia3=_ia2*_ia;
cut_respa = NULL;
}
/* ---------------------------------------------------------------------- */
double PairCGCMMCoulMSM::init_one(int i, int j)
{
double mycut = PairCMMCommon::init_one(i,j);
return mycut;
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSM::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype,itable;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
double **x = atom->x;
double **f = atom->f;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
double qqrd2e = force->qqrd2e;
int newton_pair = force->newton_pair;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
const double delx = xtmp - x[j][0];
const double dely = ytmp - x[j][1];
const double delz = ztmp - x[j][2];
const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j];
double evdwl = 0.0;
double ecoul = 0.0;
double fpair = 0.0;
if (rsq < cutsq[itype][jtype]) {
const double r2inv = 1.0/rsq;
const int cgt=cg_type[itype][jtype];
double forcelj = 0.0;
double forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
forcelj=factor_lj;
if (eflag) evdwl=factor_lj;
if (cgt == CG_LJ12_4) {
const double r4inv=r2inv*r2inv;
forcelj *= r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r4inv*(lj3[itype][jtype]*r4inv*r4inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
} else if (cgt == CG_LJ9_6) {
const double r3inv = r2inv*sqrt(r2inv);
const double r6inv = r3inv*r3inv;
forcelj *= r6inv*(lj1[itype][jtype]*r3inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r6inv*(lj3[itype][jtype]*r3inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
} else {
const double r6inv = r2inv*r2inv*r2inv;
forcelj *= r6inv*(lj1[itype][jtype]*r6inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r6inv*(lj3[itype][jtype]*r6inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
}
}
if (rsq < cut_coulsq_global) {
const double ir = 1.0/sqrt(rsq);
const double prefactor = qqrd2e * qtmp*q[j];
const double r2_ia2 = rsq*_ia2;
const double r4_ia4 = r2_ia2*r2_ia2;
if (_smooth==C3) {
forcecoul = prefactor*(_ia3*(-4.375+5.25*r2_ia2-1.875*r4_ia4)-
ir/rsq);
if (eflag)
ecoul = prefactor*(ir+_ia*(2.1875-2.1875*r2_ia2+
1.3125*r4_ia4-0.3125*r2_ia2*r4_ia4));
} else {
const double r6_ia6 = r2_ia2*r4_ia4;
forcecoul = prefactor*(_ia3*(-6.5625+11.8125*r2_ia2-8.4375*r4_ia4+
2.1875*r6_ia6)-ir/rsq);
if (eflag)
ecoul = prefactor*(ir+_ia*(2.4609375-3.28125*r2_ia2+
2.953125*r4_ia4-1.40625*r6_ia6+
0.2734375*r4_ia4*r4_ia4));
}
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor*ir;
if (eflag) ecoul -= (1.0-factor_coul)*prefactor*ir;
}
}
fpair = forcecoul + forcelj * r2inv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,ecoul,fpair,delx,dely,delz);
}
}
}
if (vflag_fdotr) virial_fdotr_compute();
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSM::write_restart(FILE *fp)
{
write_restart_settings(fp);
PairCMMCommon::write_restart(fp);
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSM::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
PairCMMCommon::read_restart(fp);
}
/* ---------------------------------------------------------------------- */
double PairCGCMMCoulMSM::memory_usage()
{
double bytes=PairCMMCommon::memory_usage();
int n = atom->ntypes;
// cut_coul/cut_coulsq/cut_ljsq
bytes += (n+1)*(n+1)*sizeof(double)*4;
return bytes;
}
/* ---------------------------------------------------------------------- */
void *PairCGCMMCoulMSM::extract(char *str)
{
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul_global;
return NULL;
}
/* ---------------------------------------------------------------------- */

53
src/GPU/pair_cg_cmm_coul_msm.h
View File

@ -1,53 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(cg/cmm/coul/msm,PairCGCMMCoulMSM)
#else
#ifndef LMP_PAIR_CG_CMM_COUL_MSM_H
#define LMP_PAIR_CG_CMM_COUL_MSM_H
#include "pair_cmm_common.h"
namespace LAMMPS_NS {
class PairCGCMMCoulMSM : public PairCMMCommon {
public:
PairCGCMMCoulMSM(class LAMMPS *);
~PairCGCMMCoulMSM();
void compute(int, int);
void settings(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
double memory_usage();
void *extract(char *str);
protected:
void allocate();
double _ia, _ia2, _ia3;
int _smooth;
};
}
#endif
#endif

307
src/GPU/pair_cg_cmm_coul_msm_gpu.cpp
View File

@ -1,307 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "pair_cg_cmm_coul_msm_gpu.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "integrate.h"
#include "memory.h"
#include "error.h"
#include "neigh_request.h"
#include "universe.h"
#include "update.h"
#include "domain.h"
#include "string.h"
#include "kspace.h"
#include "gpu_extra.h"
// External functions from cuda library for atom decomposition
int cmmm_gpu_init(const int ntypes, double **cutsq, int **cg_type,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen, double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const int smooth);
void cmmm_gpu_clear();
int ** cmmm_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial,
int **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo,
double *prd);
void cmmm_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd);
double cmmm_gpu_bytes();
using namespace LAMMPS_NS;
enum {C3=0,C4=1};
/* ---------------------------------------------------------------------- */
PairCGCMMCoulMSMGPU::PairCGCMMCoulMSMGPU(LAMMPS *lmp) : PairCGCMMCoulMSM(lmp),
gpu_mode(GPU_FORCE)
{
respa_enable = 0;
cpu_time = 0.0;
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
PairCGCMMCoulMSMGPU::~PairCGCMMCoulMSMGPU()
{
cmmm_gpu_clear();
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSMGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal;
firstneigh = cmmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, domain->sublo, domain->subhi,
atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo,
domain->prd);
} else {
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
cmmm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success, atom->q,
atom->nlocal, domain->boxlo, domain->prd);
}
if (!success)
error->one(FLERR,"Out of memory on GPGPU");
if (host_start<inum) {
cpu_time = MPI_Wtime();
cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
cpu_time = MPI_Wtime() - cpu_time;
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairCGCMMCoulMSMGPU::init_style()
{
PairCGCMMCoulMSM::init_style();
if (force->newton_pair)
error->all(FLERR,"Cannot use newton pair with cg/cmm/coul/msm/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
double maxcut = -1.0;
double cut;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
cut = init_one(i,j);
cut *= cut;
if (cut > maxcut)
maxcut = cut;
cutsq[i][j] = cutsq[j][i] = cut;
} else
cutsq[i][j] = cutsq[j][i] = 0.0;
}
}
double cell_size = sqrt(maxcut) + neighbor->skin;
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = cmmm_gpu_init(atom->ntypes+1, cutsq, cg_type, lj1, lj2, lj3,
lj4, offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen, cut_ljsq,
cut_coulsq_global, force->special_coul,
force->qqrd2e,_smooth);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
}
}
/* ---------------------------------------------------------------------- */
double PairCGCMMCoulMSMGPU::memory_usage()
{
double bytes = Pair::memory_usage();
return bytes + cmmm_gpu_bytes();
}
/* ---------------------------------------------------------------------- */
void PairCGCMMCoulMSMGPU::cpu_compute(int start, int inum, int eflag,
int vflag, int *ilist, int *numneigh,
int **firstneigh)
{
int i,j,ii,jj,jnum,itype,jtype,itable;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
int *jlist;
double rsq;
double **x = atom->x;
double **f = atom->f;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
double qqrd2e = force->qqrd2e;
// loop over neighbors of my atoms
for (ii = start; ii < inum; ii++) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
const double delx = xtmp - x[j][0];
const double dely = ytmp - x[j][1];
const double delz = ztmp - x[j][2];
const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j];
double evdwl = 0.0;
double ecoul = 0.0;
double fpair = 0.0;
if (rsq < cutsq[itype][jtype]) {
const double r2inv = 1.0/rsq;
const int cgt=cg_type[itype][jtype];
double forcelj = 0.0;
double forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
forcelj=factor_lj;
if (eflag) evdwl=factor_lj;
if (cgt == CG_LJ12_4) {
const double r4inv=r2inv*r2inv;
forcelj *= r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r4inv*(lj3[itype][jtype]*r4inv*r4inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
} else if (cgt == CG_LJ9_6) {
const double r3inv = r2inv*sqrt(r2inv);
const double r6inv = r3inv*r3inv;
forcelj *= r6inv*(lj1[itype][jtype]*r3inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r6inv*(lj3[itype][jtype]*r3inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
} else {
const double r6inv = r2inv*r2inv*r2inv;
forcelj *= r6inv*(lj1[itype][jtype]*r6inv
- lj2[itype][jtype]);
if (eflag) {
evdwl *= r6inv*(lj3[itype][jtype]*r6inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
}
}
if (rsq < cut_coulsq_global) {
const double ir = 1.0/sqrt(rsq);
const double prefactor = qqrd2e * qtmp*q[j];
const double r2_ia2 = rsq*_ia2;
const double r4_ia4 = r2_ia2*r2_ia2;
if (_smooth==C3) {
forcecoul = prefactor*(_ia3*(-4.375+5.25*r2_ia2-1.875*r4_ia4)-
ir/rsq);
if (eflag)
ecoul = prefactor*(ir+_ia*(2.1875-2.1875*r2_ia2+
1.3125*r4_ia4-0.3125*r2_ia2*r4_ia4));
} else {
const double r6_ia6 = r2_ia2*r4_ia4;
forcecoul = prefactor*(_ia3*(-6.5625+11.8125*r2_ia2-8.4375*r4_ia4+
2.1875*r6_ia6)-ir/rsq);
if (eflag)
ecoul = prefactor*(ir+_ia*(2.4609375-3.28125*r2_ia2+
2.953125*r4_ia4-1.40625*r6_ia6+
0.2734375*r4_ia4*r4_ia4));
}
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor*ir;
if (eflag) ecoul -= (1.0-factor_coul)*prefactor*ir;
}
}
fpair = forcecoul + forcelj * r2inv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (evflag) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz);
}
}
}
}

47
src/GPU/pair_cg_cmm_coul_msm_gpu.h
View File

@ -1,47 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(cg/cmm/coul/msm/gpu,PairCGCMMCoulMSMGPU)
#else
#ifndef LMP_PAIR_CG_CMM_COUL_MSM_GPU_H
#define LMP_PAIR_CG_CMM_COUL_MSM_GPU_H
#include "pair_cg_cmm_coul_msm.h"
namespace LAMMPS_NS {
class PairCGCMMCoulMSMGPU : public PairCGCMMCoulMSM {
public:
PairCGCMMCoulMSMGPU(LAMMPS *lmp);
~PairCGCMMCoulMSMGPU();
void cpu_compute(int, int, int, int, int *, int *, int **);
void compute(int, int);
void init_style();
double memory_usage();
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
private:
int gpu_mode;
double cpu_time;
int *gpulist;
};
}
#endif
#endif