git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6700 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/fix_gpu.h

@@ -13,7 +13,7 @@
 
 #ifdef FIX_CLASS
 
-FixStyle(gpu,FixGPU)
+FixStyle(GPU,FixGPU)
 
 #else
 

src/comm.cpp

@@ -68,6 +68,8 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   cutghostuser = 0.0;
   ghost_velocity = 0;
 
+  nthreads = 1;
+
   // initialize comm buffers & exchange memory
 
   maxsend = BUFMIN;

src/comm.h

@@ -29,6 +29,7 @@ class Comm : protected Pointers {
   double cutghost[3];               // cutoffs used for acquiring ghost atoms
   double cutghostuser;              // user-specified ghost cutoff
   int ***grid2proc;                 // which proc owns i,j,k loc in 3d grid
+  int nthreads;                     // OpenMP threads per MPI process
 
   Comm(class LAMMPS *);
   virtual ~Comm();

src/input.cpp

@@ -1123,6 +1123,23 @@ void Input::package()
     if (!lmp->cuda)
       error->all("Package cuda command without USER-CUDA installed");
     lmp->cuda->accelerator(narg-1,&arg[1]);
+
+  } else if (strcmp(arg[0],"gpu") == 0) {
+    char **fixarg = new char*[2+narg];
+    fixarg[0] = "package_gpu";
+    fixarg[1] = "all";
+    fixarg[2] = "GPU";
+    for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
+    modify->allow_early_fix = 1;
+    modify->add_fix(2+narg,fixarg,NULL);
+    modify->allow_early_fix = 0;
+    delete [] fixarg;
+
+  } else if (strcmp(arg[0],"omp") == 0) {
+    if (narg != 2) error->all("Illegal package command");
+    comm->nthreads = atoi(arg[1]);
+    if (comm->nthreads < 1) error->all("Illegal package command");
+
   } else error->all("Illegal package command");
 }
 

src/memory.h

@@ -46,7 +46,7 @@ class Memory : protected Pointers {
       array = (TYPE *) smalloc(nbytes,name);
       return array;
     }
-
+  
   template <typename TYPE>
     TYPE **create(TYPE **&array, int n, const char *name) {fail(name);}
 

src/modify.cpp

@@ -94,6 +94,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   id_restart_peratom = style_restart_peratom = NULL;
   index_restart_peratom = NULL;
 
+  allow_early_fix = 0;
+
   ncompute = maxcompute = 0;
   compute = NULL;
 }

src/modify.h

@@ -33,6 +33,8 @@ class Modify : protected Pointers {
   int nfix_restart_global;   // stored fix global info from restart file
   int nfix_restart_peratom;  // stored fix peratom info from restart file
 
+  int allow_early_fix;       // 1 if allow fix creation at start of script
+
   class Fix **fix;           // list of fixes
   int *fmask;                // bit mask for when each fix is applied