git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3054 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/pair_gayberne.h

@@ -21,18 +21,18 @@ namespace LAMMPS_NS {
 class PairGayBerne : public Pair {
  public:
   PairGayBerne(LAMMPS *lmp);
-  ~PairGayBerne();
+  virtual ~PairGayBerne();
-  void compute(int, int);
+  virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
+  virtual void init_style();
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
 
- private:
+ protected:
   double cut_global;
   double **cut;
 

src/GPU/pair_gayberne_gpu.cpp

@@ -18,7 +18,6 @@
 #include "math.h"
 #include "stdio.h"
 #include "stdlib.h"
-#include "string.h"
 #include "pair_gayberne_gpu.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -33,6 +32,8 @@
 #include "neigh_request.h"
 #include "universe.h"
 
+#include <string>
+
 #ifdef GB_GPU_OMP
 #include "omp.h"
 #endif
@@ -41,6 +42,7 @@
 #define MAX(a,b) ((a) > (b) ? (a) : (b))
 
 // External functions from cuda library for atom decomposition
+
 int * gb_gpu_init(int &ij_size, const int ntypes, const double gamma,
                   const double upsilon, const double mu, double **shape,
                   double **well, double **cutsq, double **sigma, 
@@ -91,7 +93,7 @@ PairGayBerneGPU::~PairGayBerneGPU()
     printf("\n-------------------------------------");
     printf("--------------------------------\n");
     gb_gpu_time(my_thread);
-    std::cout << "Procs: " << universe->nprocs << std::endl;
+    printf("Procs: %d\n",comm->nprocs);
     printf("-------------------------------------");
     printf("--------------------------------\n\n");
   }
@@ -226,32 +228,31 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
 
 void PairGayBerneGPU::settings(int narg, char **arg)
 {
-  if (narg != 4 && narg != 6) error->all("Illegal pair_style command");
+  // strip off GPU keyword/value and send remaining args to parent
-  
-  // Set multi_gpu_mode to one_node for multiple gpus on 1 node
-  // -- param is starting gpu id
-  // Set multi_gpu_mode to one_gpu to select the same gpu id on every node
-  // -- param is id of gpu
-  // Set multi_gpu_mode to multi_gpu to get ma
-  // -- param is number of gpus per node
-  multi_gpu_mode=ONE_NODE;
-  multi_gpu_param=0;
-  if (narg==6) {
-    multi_gpu_param=atoi(arg[5]);
-    if (strcmp("one_node",arg[4])==0)
-      multi_gpu_mode=ONE_NODE;
-    else if (strcmp("one_gpu",arg[4])==0)
-      multi_gpu_mode=ONE_GPU;
-    else if (strcmp("multi_gpu",arg[4])==0) {
-      multi_gpu_mode=MULTI_GPU;
-      if (multi_gpu_param<1)
-        error->all("Illegal pair_style command");
-    } else
-      error->all("Illegal pair_style command");
-    narg-=2;
-  }
 
-  PairGayBerne::settings(narg,arg);
+  if (narg < 2) error->all("Illegal pair_style command");
+  
+  // set multi_gpu_mode to one/node for multiple gpus on 1 node
+  // -- param is starting gpu id
+  // set multi_gpu_mode to one/gpu to select the same gpu id on every node
+  // -- param is id of gpu
+  // set multi_gpu_mode to multi/gpu to get ma
+  // -- param is number of gpus per node
+
+  if (strcmp(arg[0],"one/node") == 0)
+    multi_gpu_mode = ONE_NODE;
+  else if (strcmp(arg[0],"one/gpu") == 0)
+    multi_gpu_mode = ONE_GPU;
+  else if (strcmp(arg[0],"multi/gpu") == 0)
+    multi_gpu_mode = MULTI_GPU;
+  else error->all("Illegal pair_style command");
+
+  multi_gpu_param = atoi(arg[1]);
+
+  if (multi_gpu_mode == MULTI_GPU && multi_gpu_param < 1)
+    error->all("Illegal pair_style command");
+
+  PairGayBerne::settings(narg-2,&arg[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -260,7 +261,15 @@ void PairGayBerneGPU::settings(int narg, char **arg)
 
 void PairGayBerneGPU::init_style()
 {
-  // Set the GPU ID
+  if (force->pair_match("gpu",0) == NULL)
+    error->all("Cannot use pair hybrid with multiple GPU pair styles");
+  if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type)
+    error->all("Pair gayberne requires atom attributes quat, torque, shape");
+  if (atom->radius_flag)
+    error->all("Pair gayberne cannot be used with atom attribute diameter");
+
+  // set the GPU ID
+
   int my_gpu=comm->me+multi_gpu_param;
   int ngpus=universe->nprocs;
   if (multi_gpu_mode==ONE_GPU) {
@@ -272,11 +281,6 @@ void PairGayBerneGPU::init_style()
     if (ngpus>universe->nprocs)
       ngpus=universe->nprocs;
   }
-  
-  if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type)
-    error->all("Pair gayberne requires atom attributes quat, torque, shape");
-  if (atom->radius_flag)
-    error->all("Pair gayberne cannot be used with atom attribute diameter");
 
   int irequest = neighbor->request(this);
 

src/GPU/pair_lj_cut_gpu.cpp

@@ -18,7 +18,6 @@
 #include "math.h"
 #include "stdio.h"
 #include "stdlib.h"
-#include "string.h"
 #include "pair_lj_cut_gpu.h"
 #include "math_extra.h"
 #include "atom.h"
@@ -33,10 +32,13 @@
 #include "neigh_request.h"
 #include "universe.h"
 
+#include <string>
+
 #define MIN(a,b) ((a) < (b) ? (a) : (b))
 #define MAX(a,b) ((a) > (b) ? (a) : (b))
 
 // External functions from cuda library for force decomposition
+
 int * lj_gpu_init(int &ij_size, const int ntypes, double **cutsq, 
                   double **sigma, double **epsilon, double **host_lj1, 
                   double **host_lj2, double **host_lj3, double **host_lj4, 
@@ -80,7 +82,7 @@ PairLJCutGPU::~PairLJCutGPU()
     printf("\n-------------------------------------");
     printf("--------------------------------\n");
     lj_gpu_time();
-    std::cout << "Procs: " << universe->nprocs << std::endl;
+    printf("Procs: %d\n",comm->nprocs);
     printf("-------------------------------------");
     printf("--------------------------------\n\n");
   }
@@ -167,32 +169,31 @@ void PairLJCutGPU::compute(int eflag, int vflag)
 
 void PairLJCutGPU::settings(int narg, char **arg)
 {
-  if (narg != 1 && narg != 3) error->all("Illegal pair_style command");
+  // strip off GPU keyword/value and send remaining args to parent
-  
-  // Set multi_gpu_mode to one_node for multiple gpus on 1 node
-  // -- param is starting gpu id
-  // Set multi_gpu_mode to one_gpu to select the same gpu id on every node
-  // -- param is id of gpu
-  // Set multi_gpu_mode to multi_gpu to get ma
-  // -- param is number of gpus per node
-  multi_gpu_mode=ONE_NODE;
-  multi_gpu_param=0;
-  if (narg==3) {
-    multi_gpu_param=atoi(arg[2]);
-    if (strcmp("one_node",arg[1])==0)
-      multi_gpu_mode=ONE_NODE;
-    else if (strcmp("one_gpu",arg[1])==0)
-      multi_gpu_mode=ONE_GPU;
-    else if (strcmp("multi_gpu",arg[1])==0) {
-      multi_gpu_mode=MULTI_GPU;
-      if (multi_gpu_param<1)
-        error->all("Illegal pair_style command");
-    } else
-      error->all("Illegal pair_style command");
-    narg-=2;
-  }
 
-  PairLJCut::settings(narg,arg);
+  if (narg < 2) error->all("Illegal pair_style command");
+
+  // set multi_gpu_mode to one/node for multiple gpus on 1 node
+  // -- param is starting gpu id
+  // set multi_gpu_mode to one/gpu to select the same gpu id on every node
+  // -- param is id of gpu
+  // set multi_gpu_mode to multi/gpu to get ma
+  // -- param is number of gpus per node
+
+  if (strcmp(arg[0],"one/node") == 0)
+    multi_gpu_mode = ONE_NODE;
+  else if (strcmp(arg[0],"one/gpu") == 0)
+    multi_gpu_mode = ONE_GPU;
+  else if (strcmp(arg[0],"multi/gpu") == 0)
+    multi_gpu_mode = MULTI_GPU;
+  else error->all("Illegal pair_style command");
+
+  multi_gpu_param = atoi(arg[1]);
+
+  if (multi_gpu_mode == MULTI_GPU && multi_gpu_param < 1)
+    error->all("Illegal pair_style command");
+
+  PairLJCut::settings(narg-2,&arg[2]);
 }
 
 /* ----------------------------------------------------------------------
@@ -201,7 +202,11 @@ void PairLJCutGPU::settings(int narg, char **arg)
 
 void PairLJCutGPU::init_style()
 {
-  // Set the GPU ID
+  if (force->pair_match("gpu",0) == NULL)
+    error->all("Cannot use pair hybrid with multiple GPU pair styles");
+
+  // set the GPU ID
+
   int my_gpu=comm->me+multi_gpu_param;
   int ngpus=universe->nprocs;
   if (multi_gpu_mode==ONE_GPU) {

src/Makefile.package

@@ -1,6 +1,6 @@
 # Settings for libraries used by specific LAMMPS packages
 # this file is auto-edited when those packages are included/excluded
 
-PKGINC =   -I../../lib/poems -I../../lib/meam -I../../lib/reax 
+PKGINC =   -I../../lib/reax -I../../lib/poems -I../../lib/meam 
-PKGPATH =  -L../../lib/poems -L../../lib/meam -L../../lib/reax 
+PKGPATH =  -L../../lib/reax -L../../lib/poems -L../../lib/meam -L../../lib/gpu 
-PKGLIB =   -lpoems -lmeam -lreax 
+PKGLIB =   -lreax -lpoems -lmeam -lgpu 

src/force.cpp

@@ -156,30 +156,44 @@ Pair *Force::new_pair(const char *style)
    return ptr to current pair class or hybrid sub-class
    if exact, then style name must be exact match to word
    if not exact, style name must contain word
-   else return NULL
+   return NULL if no match
+   return NULL if not exact and multiple hybrid sub-styles match
 ------------------------------------------------------------------------- */
 
 Pair *Force::pair_match(const char *word, int exact)
 {
+  int iwhich,count;
+
   if (exact && strcmp(pair_style,word) == 0) return pair;
   else if (!exact && strstr(pair_style,word)) return pair;
+
   else if (strcmp(pair_style,"hybrid") == 0) {
     PairHybrid *hybrid = (PairHybrid *) pair;
+    count = 0;
     for (int i = 0; i < hybrid->nstyles; i++) {
       if (exact && strcmp(hybrid->keywords[i],word) == 0)
 	return hybrid->styles[i];
-      else if (!exact && strstr(hybrid->keywords[i],word))
+      if (!exact && strstr(hybrid->keywords[i],word)) {
-	return hybrid->styles[i];
+	iwhich = i;
+	count++;
+      }
     }
+    if (!exact && count == 1) return hybrid->styles[iwhich];
+
   } else if (strcmp(pair_style,"hybrid/overlay") == 0) {
     PairHybridOverlay *hybrid = (PairHybridOverlay *) pair;
+    count = 0;
     for (int i = 0; i < hybrid->nstyles; i++) {
       if (exact && strcmp(hybrid->keywords[i],word) == 0)
 	return hybrid->styles[i];
-      else if (!exact && strstr(hybrid->keywords[i],word))
+      else if (!exact && strstr(hybrid->keywords[i],word)) {
-	return hybrid->styles[i];
+	iwhich = i;
+	count++;
+      }
     }
+    if (!exact && count == 1) return hybrid->styles[iwhich];
   }
+
   return NULL;
 }
 

src/pair_hybrid.cpp

@@ -194,6 +194,7 @@ void PairHybrid::settings(int narg, char **arg)
   // count sub-styles by skipping numeric args
   // one exception is 1st arg of style "table", which is non-numeric word
   // one exception is 1st two args of style "lj/coul", which are non-numeric
+  // one exception is 1st two args of style "lj/coul", which are non-numeric
   // need a better way to skip these exceptions
 
   nstyles = 0;
@@ -213,8 +214,9 @@ void PairHybrid::settings(int narg, char **arg)
 
   // allocate each sub-style and call its settings() with subset of args
   // define subset of args for a sub-style by skipping numeric args
-  // one exception is 1st arg of style "table", which is non-numeric word
+  // one exception is 1st arg of style "table", which is non-numeric
   // one exception is 1st two args of style "lj/coul", which are non-numeric
+  // one exception is 1st arg of any "gpu" style, which is non-numeric
   // need a better way to skip these exceptions
 
   nstyles = 0;
@@ -233,6 +235,7 @@ void PairHybrid::settings(int narg, char **arg)
     istyle = i;
     if (strcmp(arg[i],"table") == 0) i++;
     if (strcmp(arg[i],"lj/coul") == 0) i += 2;
+    if (strstr(arg[i],"gpu")) i++;
     i++;
     while (i < narg && !isalpha(arg[i][0])) i++;
     styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);

src/pair_lj_cut.h

@@ -22,10 +22,10 @@ class PairLJCut : public Pair {
  public:
   PairLJCut(class LAMMPS *);
   ~PairLJCut();
-  void compute(int, int);
+  virtual void compute(int, int);
-  void settings(int, char **);
+  virtual void settings(int, char **);
   void coeff(int, char **);
-  void init_style();
+  virtual void init_style();
   void init_list(int, class NeighList *);
   double init_one(int, int);
   void write_restart(FILE *);