git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6341 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/Install.sh

@@ -17,6 +17,8 @@ if (test $1 = 1) then
   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
@@ -24,6 +26,16 @@ if (test $1 = 1) then
     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 ..
@@ -37,6 +49,10 @@ 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
@@ -53,6 +69,7 @@ if (test $1 = 1) then
   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 ..
 
@@ -61,10 +78,14 @@ if (test $1 = 1) then
   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_omp_gpu.h ..
+  
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
@@ -76,34 +97,48 @@ elif (test $1 = 0) then
   rm -f ../pppm_gpu_single.cpp
   rm -f ../pppm_gpu_double.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_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 ../pppm_gpu.h
   rm -f ../pppm_gpu_single.h
   rm -f ../pppm_gpu_double.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.cpp
   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
   
 fi
 

src/GPU/fix_gpu.cpp

@@ -43,10 +43,10 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
 FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (lmp->cuda) error->all("Cannot use fix gpu with USER-CUDA mode enabled");
-
   if (narg < 7) error->all("Illegal fix gpu command");
-  if (strcmp(arg[1],"all") != 0) error->all("Illegal fix gpu command");
+
+  if (strcmp(arg[1],"all") != 0)
+    error->all("Illegal fix gpu command");
 
   int first_gpu, last_gpu;
 
@@ -71,11 +71,21 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   if (narg == 9) {
     if (strcmp(arg[7],"threads_per_atom") == 0)
       threads_per_atom = atoi(arg[8]);
+    else if (strcmp(arg[7],"nthreads") == 0)
+      nthreads = atoi(arg[8]);
     else
       error->all("Illegal fix gpu command.");
   } else if (narg != 7)
     error->all("Illegal fix gpu command.");
 
+  if (nthreads < 1)
+    error->all("Illegal fix gpu command.");
+    
+  #ifndef _OPENMP
+  if (nthreads > 1)
+    error->all("No OpenMP support compiled in.");
+  #endif
+
   int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
 				 _gpu_mode, _particle_split, nthreads,
 				 threads_per_atom);

src/GPU/pair_gayberne_gpu.cpp

@@ -49,12 +49,13 @@ int gb_gpu_init(const int ntypes, const double gamma, const double upsilon,
 		int **form, 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 double cell_size,
-		int &gpu_mode, FILE *screen);
+		const int max_nbors, const int maxspecial,
+		const double cell_size,	int &gpu_mode, FILE *screen);
 void gb_gpu_clear();
 int ** gb_gpu_compute_n(const int ago, const int inum, const int nall,
 			double **host_x, int *host_type, double *sublo,
-			double *subhi, const bool eflag, const bool vflag,
+			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_quat);
@@ -125,16 +126,16 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
     inum = atom->nlocal;
     firstneigh = gb_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, quat);
   } else {
     inum = list->inum;
-    ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
-    olist = gb_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
-			   ilist, numneigh, firstneigh, eflag, vflag,
+    ilist = gb_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
+			   list->ilist, numneigh, firstneigh, eflag, vflag,
 			   eflag_atom, vflag_atom, host_start,
 			   cpu_time, success, quat);
   }
@@ -193,11 +194,14 @@ void PairGayBerneGPU::init_style()
 
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
+  int maxspecial=0;
+  if (atom->molecular)
+    maxspecial=atom->maxspecial;
   int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu, 
 			    shape2, well, cutsq, sigma, epsilon, lshape, form,
 			    lj1, lj2, lj3, lj4, offset, force->special_lj, 
 			    atom->nlocal, atom->nlocal+atom->nghost, 300, 
-			    cell_size, gpu_mode, screen);
+			    maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode != GPU_NEIGH) {

src/GPU/pair_gayberne_gpu.h

@@ -17,11 +17,10 @@ PairStyle(gayberne/gpu,PairGayBerneGPU)
 
 #else
 
-#ifndef LMP_PAIR_GPU_H
-#define LMP_PAIR_GPU_H
+#ifndef LMP_PAIR_GAYBERNE_GPU_H
+#define LMP_PAIR_GAYBERNE_GPU_H
 
 #include "pair_gayberne.h"
-#define MAX_GPU_THREADS 1
 
 namespace LAMMPS_NS {
 
@@ -37,7 +36,6 @@ class PairGayBerneGPU : public PairGayBerne {
   enum { GPU_PAIR, GPU_NEIGH };
 
  private:
-  int *olist;
   int gpu_mode;
   double cpu_time;
   int *gpulist;