git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7276 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/Install.sh

@@ -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
@@ -74,8 +70,6 @@ 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 ..
 
   cp pair_lj_cut_gpu.h ..
@@ -83,17 +77,10 @@ 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_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
@@ -116,16 +103,11 @@ elif (test $1 = 0) then
   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
@@ -139,17 +121,12 @@ elif (test $1 = 0) then
   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
 

src/GPU/fix_gpu.cpp

@@ -25,10 +25,11 @@
 #include "domain.h"
 #include "universe.h"
 #include "gpu_extra.h"
+#include "neighbor.h"
 
 using namespace LAMMPS_NS;
 
-enum{GPU_FORCE, GPU_NEIGH};
+enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
 
 extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
                            const int first_gpu, const int last_gpu,
@@ -57,6 +58,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
     _gpu_mode = GPU_NEIGH;
     if (domain->triclinic)
       error->all(FLERR,"Cannot use force/neigh with triclinic box");
+  } else if (strcmp(arg[3],"force/hybrid_neigh") == 0) {
+    _gpu_mode = GPU_HYB_NEIGH;
+    if (domain->triclinic)
+      error->all(FLERR,
+                 "Cannot use force/hybrid_neigh with triclinic box");
   } else
     error->all(FLERR,"Illegal fix GPU command");
 
@@ -116,7 +122,7 @@ void FixGPU::init()
 {
   // hybrid cannot be used with force/neigh option
 
-  if (_gpu_mode == GPU_NEIGH)
+  if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
     if (force->pair_match("hybrid",1) != NULL ||
 	force->pair_match("hybrid/overlay",1) != NULL)
       error->all(FLERR,"Cannot use pair hybrid with GPU neighbor builds");
@@ -130,6 +136,10 @@ void FixGPU::init()
 
 void FixGPU::setup(int vflag)
 {
+  if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
+    if (neighbor->exclude_setting()!=0)
+      error->all(FLERR,
+		 "Cannot use neigh_modify exclude with GPU neighbor builds");
   post_force(vflag);
 }
 

src/GPU/gpu_extra.h

@@ -39,6 +39,11 @@ namespace GPU_EXTRA {
       else if (all_success == -5)
 	error->all(FLERR,
 		   "Double precision is not supported on this accelerator");
+      else if (all_success == -6)
+	error->all(FLERR,"Unable to initialize accelerator for use");
+      else if (all_success == -7)
+	error->all(FLERR,
+                   "Accelerator sharing is not currently supported on system");
       else
 	error->all(FLERR,"Unknown error in GPU library");
     }

src/GPU/pair_cg_cmm_coul_long_gpu.cpp

@@ -76,7 +76,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCGCMMCoulLongGPU::PairCGCMMCoulLongGPU(LAMMPS *lmp) : PairCGCMMCoulLong(lmp), gpu_mode(GPU_PAIR)
+PairCGCMMCoulLongGPU::PairCGCMMCoulLongGPU(LAMMPS *lmp) : PairCGCMMCoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -103,7 +103,7 @@ void PairCGCMMCoulLongGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = cmml_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -183,7 +183,7 @@ void PairCGCMMCoulLongGPU::init_style()
 			      force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_cg_cmm_coul_long_gpu.h

@@ -33,7 +33,7 @@ class PairCGCMMCoulLongGPU : public PairCGCMMCoulLong {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_cg_cmm_gpu.cpp

@@ -63,7 +63,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCGCMMGPU::PairCGCMMGPU(LAMMPS *lmp) : PairCGCMM(lmp), gpu_mode(GPU_PAIR)
+PairCGCMMGPU::PairCGCMMGPU(LAMMPS *lmp) : PairCGCMM(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -90,7 +90,7 @@ void PairCGCMMGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = cmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				   atom->type, domain->sublo, domain->subhi,
@@ -154,7 +154,7 @@ void PairCGCMMGPU::init_style()
 			     cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_cg_cmm_gpu.h

@@ -33,7 +33,7 @@ class PairCGCMMGPU : public PairCGCMM {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_coul_long_gpu.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Mike Brown (SNL)
+   Contributing author: Axel Kohlmeyer (Temple)
 ------------------------------------------------------------------------- */
 
 #include "lmptype.h"
@@ -73,7 +73,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) : 
-  PairCoulLong(lmp), gpu_mode(GPU_PAIR)
+  PairCoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -100,7 +100,7 @@ void PairCoulLongGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = cl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				  atom->type, domain->sublo, domain->subhi,
@@ -166,7 +166,7 @@ void PairCoulLongGPU::init_style()
 
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_coul_long_gpu.h

@@ -33,7 +33,7 @@ class PairCoulLongGPU : public PairCoulLong {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_gayberne_gpu.cpp

@@ -70,7 +70,7 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
 /* ---------------------------------------------------------------------- */
 
 PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp),
-                                                gpu_mode(GPU_PAIR)
+                                                gpu_mode(GPU_FORCE)
 {
   avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
   if (!avec) 
@@ -119,7 +119,7 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
     }
   }
 
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = gb_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				  atom->type, domain->sublo, domain->subhi,
@@ -201,7 +201,7 @@ void PairGayBerneGPU::init_style()
 			    maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_gayberne_gpu.h

@@ -33,7 +33,7 @@ class PairGayBerneGPU : public PairGayBerne {
   void init_style();
   double memory_usage();
 
-  enum { GPU_PAIR, GPU_NEIGH };
+  enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj96_cut_gpu.cpp

@@ -62,7 +62,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_PAIR)
+PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -89,7 +89,7 @@ void PairLJ96CutGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;  
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = lj96_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -153,7 +153,7 @@ void PairLJ96CutGPU::init_style()
 			      cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj96_cut_gpu.h

@@ -33,7 +33,7 @@ class PairLJ96CutGPU : public PairLJ96Cut {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_charmm_coul_long_gpu.cpp

@@ -79,7 +79,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) : 
-  PairLJCharmmCoulLong(lmp), gpu_mode(GPU_PAIR)
+  PairLJCharmmCoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -106,7 +106,7 @@ void PairLJCharmmCoulLongGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = crml_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -199,7 +199,7 @@ void PairLJCharmmCoulLongGPU::init_style()
 			      arithmetic);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_charmm_coul_long_gpu.h

@@ -33,7 +33,7 @@ class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_class2_coul_long_gpu.cpp

@@ -77,7 +77,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairLJClass2CoulLongGPU::PairLJClass2CoulLongGPU(LAMMPS *lmp) : 
-  PairLJClass2CoulLong(lmp), gpu_mode(GPU_PAIR)
+  PairLJClass2CoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   cpu_time = 0.0;
 }
@@ -103,7 +103,7 @@ void PairLJClass2CoulLongGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = c2cl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -178,7 +178,7 @@ void PairLJClass2CoulLongGPU::init_style()
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_class2_coul_long_gpu.h

@@ -33,7 +33,7 @@ class PairLJClass2CoulLongGPU : public PairLJClass2CoulLong {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_class2_gpu.cpp

@@ -62,7 +62,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_PAIR)
+PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE)
 {
   cpu_time = 0.0;
 }
@@ -88,7 +88,7 @@ void PairLJClass2GPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;  
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = lj96_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -150,7 +150,7 @@ void PairLJClass2GPU::init_style()
 			      cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_class2_gpu.h

@@ -33,7 +33,7 @@ class PairLJClass2GPU : public PairLJClass2 {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_cut_coul_cut_gpu.cpp

@@ -67,7 +67,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_PAIR)
+PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -94,7 +94,7 @@ void PairLJCutCoulCutGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;  
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = ljc_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				   atom->type, domain->sublo, domain->subhi,
@@ -162,7 +162,7 @@ void PairLJCutCoulCutGPU::init_style()
 			     force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_cut_coul_cut_gpu.h

@@ -33,7 +33,7 @@ class PairLJCutCoulCutGPU : public PairLJCutCoulCut {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_cut_coul_long_gpu.cpp

@@ -77,7 +77,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) : 
-  PairLJCutCoulLong(lmp), gpu_mode(GPU_PAIR)
+  PairLJCutCoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -104,7 +104,7 @@ void PairLJCutCoulLongGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = ljcl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				    atom->type, domain->sublo, domain->subhi,
@@ -185,7 +185,7 @@ void PairLJCutCoulLongGPU::init_style()
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_cut_coul_long_gpu.h

@@ -33,7 +33,7 @@ class PairLJCutCoulLongGPU : public PairLJCutCoulLong {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_cut_gpu.cpp

@@ -62,7 +62,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_PAIR)
+PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -89,7 +89,7 @@ void PairLJCutGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = ljl_gpu_compute_n(neighbor->ago, inum, nall,
 				   atom->x, atom->type, domain->sublo,
@@ -153,7 +153,7 @@ void PairLJCutGPU::init_style()
 			     cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_cut_gpu.h

@@ -33,7 +33,7 @@ class PairLJCutGPU : public PairLJCut {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_lj_expand_gpu.cpp

@@ -63,7 +63,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_PAIR)
+PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   cpu_time = 0.0;
@@ -90,7 +90,7 @@ void PairLJExpandGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = lje_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				   atom->type, domain->sublo, domain->subhi,
@@ -152,7 +152,7 @@ void PairLJExpandGPU::init_style()
 			     cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_lj_expand_gpu.h

@@ -33,7 +33,7 @@ class PairLJExpandGPU : public PairLJExpand {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_morse_gpu.cpp

@@ -62,7 +62,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_PAIR)
+PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_FORCE)
 {
   cpu_time = 0.0;
 }
@@ -88,7 +88,7 @@ void PairMorseGPU::compute(int eflag, int vflag)
   
   bool success = true;
   int *ilist, *numneigh, **firstneigh;    
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = mor_gpu_compute_n(neighbor->ago, inum, nall,
 				   atom->x, atom->type, domain->sublo,
@@ -150,7 +150,7 @@ void PairMorseGPU::init_style()
 			     cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_morse_gpu.h

@@ -33,7 +33,7 @@ class PairMorseGPU : public PairMorse {
   void init_style();
   double memory_usage();
 
- enum { GPU_PAIR, GPU_NEIGH };
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pair_resquared_gpu.cpp

@@ -69,7 +69,7 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
 /* ---------------------------------------------------------------------- */
 
 PairRESquaredGPU::PairRESquaredGPU(LAMMPS *lmp) : PairRESquared(lmp),
-                                                gpu_mode(GPU_PAIR)
+                                                gpu_mode(GPU_FORCE)
 {
   avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
   if (!avec) 
@@ -118,7 +118,7 @@ void PairRESquaredGPU::compute(int eflag, int vflag)
     }
   }
 
-  if (gpu_mode == GPU_NEIGH) {
+  if (gpu_mode != GPU_FORCE) {
     inum = atom->nlocal;
     firstneigh = re_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
 				  atom->type, domain->sublo, domain->subhi,
@@ -199,7 +199,7 @@ void PairRESquaredGPU::init_style()
 			    cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
-  if (gpu_mode != GPU_NEIGH) {
+  if (gpu_mode == GPU_FORCE) {
     int irequest = neighbor->request(this);
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;

src/GPU/pair_resquared_gpu.h

@@ -33,7 +33,7 @@ class PairRESquaredGPU : public PairRESquared {
   void init_style();
   double memory_usage();
 
-  enum { GPU_PAIR, GPU_NEIGH };
+  enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
 
  private:
   int gpu_mode;

src/GPU/pppm_gpu.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Mike Brown (ORNL)
+   Contributing authors: Mike Brown (ORNL), Axel Kohlmeyer (Temple)
 ------------------------------------------------------------------------- */
 
 #include "lmptype.h"