diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index 4f1659989..5c2a8afe8 100644
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -1,155 +1,147 @@
# Install/unInstall package files in LAMMPS
# edit 2 Makefile.package files to include/exclude GPU info
# do not install child files if parent does not exist
if (test $1 = 1) then
if (test -e ../Makefile.package) then
sed -i -e 's/[^ \t]*gpu[^ \t]* //' ../Makefile.package
sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/gpu |' ../Makefile.package
sed -i -e 's|^PKG_LIB =[ \t]*|&-lgpu |' ../Makefile.package
sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(gpu_SYSINC) |' ../Makefile.package
sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package
sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(gpu_SYSPATH) |' ../Makefile.package
fi
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/gpu\/Makefile.lammps' ../Makefile.package.settings
fi
if (test -e ../pair_gayberne.cpp) then
cp pair_gayberne_gpu.cpp ..
cp pair_gayberne_gpu.h ..
cp pair_resquared_gpu.cpp ..
cp pair_resquared_gpu.h ..
fi
if (test -e ../pair_lj_cut_coul_long.cpp) then
cp pair_lj_cut_coul_long_gpu.cpp ..
cp pair_lj_cut_coul_long_gpu.h ..
fi
if (test -e ../pair_lj_class2.cpp) then
cp pair_lj_class2_gpu.cpp ..
cp pair_lj_class2_gpu.h ..
fi
if (test -e ../pair_lj_class2_coul_long.cpp) then
cp pair_lj_class2_coul_long_gpu.cpp ..
cp pair_lj_class2_coul_long_gpu.h ..
fi
if (test -e ../pair_lj_charmm_coul_long.cpp) then
cp pair_lj_charmm_coul_long_gpu.cpp ..
cp pair_lj_charmm_coul_long_gpu.h ..
fi
if (test -e ../pair_coul_long.cpp) then
cp pair_coul_long_gpu.cpp ..
cp pair_coul_long_gpu.h ..
fi
if (test -e ../pair_cg_cmm.cpp) then
cp pair_cg_cmm_gpu.cpp ..
cp pair_cg_cmm_gpu.h ..
fi
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
cp pppm_gpu.cpp ..
cp pppm_gpu.h ..
fi
cp pair_lj_cut_gpu.cpp ..
cp pair_morse_gpu.cpp ..
cp pair_lj96_cut_gpu.cpp ..
cp pair_lj_expand_gpu.cpp ..
cp pair_lj_cut_coul_cut_gpu.cpp ..
cp pair_lj_cut_tgpu.cpp ..
cp fix_gpu.cpp ..
cp pair_lj_cut_gpu.h ..
cp pair_morse_gpu.h ..
cp pair_lj96_cut_gpu.h ..
cp pair_lj_expand_gpu.h ..
cp pair_lj_cut_coul_cut_gpu.h ..
cp pair_lj_cut_tgpu.h ..
cp fix_gpu.h ..
cp gpu_extra.h ..
cp pair_omp_gpu.cpp ..
cp pair_lj_cut_tgpu.cpp ..
cp pair_omp_gpu.h ..
cp pair_lj_cut_tgpu.h ..
elif (test $1 = 0) then
if (test -e ../Makefile.package) then
sed -i -e 's/[^ \t]*gpu[^ \t]* //' ../Makefile.package
fi
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
fi
rm -f ../pppm_gpu.cpp
rm -f ../pair_gayberne_gpu.cpp
rm -f ../pair_resquared_gpu.cpp
rm -f ../pair_lj_cut_gpu.cpp
rm -f ../pair_morse_gpu.cpp
rm -f ../pair_lj96_cut_gpu.cpp
rm -f ../pair_lj_expand_gpu.cpp
rm -f ../pair_lj_cut_coul_cut_gpu.cpp
rm -f ../pair_lj_cut_coul_long_gpu.cpp
rm -f ../pair_lj_class2_gpu.cpp
rm -f ../pair_lj_class2_coul_long_gpu.cpp
rm -f ../pair_lj_charmm_coul_long_gpu.cpp
rm -f ../pair_lj_cut_tgpu.cpp
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
rm -f ../pair_lj_cut_tgpu.cpp
rm -f ../pppm_gpu.h
rm -f ../pair_gayberne_gpu.h
rm -f ../pair_resquared_gpu.h
rm -f ../pair_lj_cut_gpu.h
rm -f ../pair_morse_gpu.h
rm -f ../pair_lj96_cut_gpu.h
rm -f ../pair_lj_expand_gpu.h
rm -f ../pair_lj_cut_coul_cut_gpu.h
rm -f ../pair_lj_cut_coul_long_gpu.h
rm -f ../pair_lj_class2_gpu.h
rm -f ../pair_lj_class2_coul_long_gpu.h
rm -f ../pair_lj_charmm_coul_long_gpu.h
rm -f ../pair_lj_cut_tgpu.h
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
rm -f ../pair_omp_gpu.h
rm -f ../pair_lj_cut_tgpu.h
fi
diff --git a/src/GPU/Package.sh b/src/GPU/Package.sh
index 2eb20755e..cb7213c2b 100644
--- a/src/GPU/Package.sh
+++ b/src/GPU/Package.sh
@@ -1,56 +1,44 @@
# Update package files in LAMMPS
# cp package file to src if doesn't exist or is different
# do not copy gayberne files if non-GPU version does not exist
for file in *.cpp *.h; do
if (test $file = pair_gayberne_gpu.cpp -a ! -e ../pair_gayberne.cpp) then
continue
fi
if (test $file = pair_gayberne_gpu.h -a ! -e ../pair_gayberne.cpp) then
continue
fi
if (test $file = pair_lj_cut_coul_long_gpu.cpp -a ! -e ../pair_lj_cut_coul_long.cpp) then
continue
fi
if (test $file = pair_lj_cut_coul_long_gpu.h -a ! -e ../pair_lj_cut_coul_long.cpp) then
continue
fi
if (test $file = pair_coul_long_gpu.cpp -a ! -e ../pair_coul_long.cpp) then
continue
fi
if (test $file = pair_coul_long_gpu.h -a ! -e ../pair_coul_long.cpp) then
continue
fi
if (test $file = pair_cg_cmm_gpu.cpp -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test $file = pair_cg_cmm_gpu.h -a ! -e ../pair_cg_cmm.cpp) then
continue
fi
if (test $file = pair_cg_cmm_coul_long_gpu.cpp -a ! -e ../pair_cg_cmm_coul_long.cpp) then
continue
fi
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"
cp $file ..
elif (test "`diff --brief $file ../$file`" != "") then
echo " updating src/$file"
cp $file ..
fi
done
diff --git a/src/GPU/pair_cg_cmm_coul_msm.cpp b/src/GPU/pair_cg_cmm_coul_msm.cpp
deleted file mode 100644
index 5321945eb..000000000
--- a/src/GPU/pair_cg_cmm_coul_msm.cpp
+++ /dev/null
@@ -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;
-}
-
-/* ---------------------------------------------------------------------- */
diff --git a/src/GPU/pair_cg_cmm_coul_msm.h b/src/GPU/pair_cg_cmm_coul_msm.h
deleted file mode 100644
index 91fd9c17a..000000000
--- a/src/GPU/pair_cg_cmm_coul_msm.h
+++ /dev/null
@@ -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
diff --git a/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp b/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp
deleted file mode 100644
index 7e0dcc079..000000000
--- a/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp
+++ /dev/null
@@ -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);
- }
- }
- }
-}
diff --git a/src/GPU/pair_cg_cmm_coul_msm_gpu.h b/src/GPU/pair_cg_cmm_coul_msm_gpu.h
deleted file mode 100644
index a7746f488..000000000
--- a/src/GPU/pair_cg_cmm_coul_msm_gpu.h
+++ /dev/null
@@ -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
-