Changes from Mike Brown.

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5277 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/gpu/ljc_cut_gpu.cpp

@@ -0,0 +1,129 @@
+/* ----------------------------------------------------------------------
+   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 authors: Mike Brown (ORNL), brownw@ornl.gov
+------------------------------------------------------------------------- */
+
+#include <iostream>
+#include <cassert>
+#include <math.h>
+
+#include "ljc_cut_gpu_memory.h"
+
+using namespace std;
+
+static LJC_GPU_Memory<PRECISION,ACC_PRECISION> LJCMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+bool ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
+                  double **host_lj2, double **host_lj3, double **host_lj4,
+                  double **offset, double *special_lj, const int inum,
+                  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) {
+  LJCMF.clear();
+  gpu_mode=LJCMF.device->gpu_mode();
+  double gpu_split=LJCMF.device->particle_split();
+  int first_gpu=LJCMF.device->first_device();
+  int last_gpu=LJCMF.device->last_device();
+  int world_me=LJCMF.device->world_me();
+  int gpu_rank=LJCMF.device->gpu_rank();
+  int procs_per_gpu=LJCMF.device->procs_per_gpu();
+
+  LJCMF.device->init_message(screen,"lj/cut/coul/cut",first_gpu,last_gpu);
+
+  bool message=false;
+  if (world_me==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing GPU and compiling on process 0...");
+    fflush(screen);
+  }
+
+  if (world_me==0) {
+    bool init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
+                            host_lj4, offset, special_lj, inum, nall, 300,
+                            maxspecial, cell_size, gpu_split, screen,
+                            host_cut_ljsq, host_cut_coulsq, host_special_coul,
+                            qqrd2e);
+    if (!init_ok)
+      return false;
+  }
+
+  MPI_Barrier(MPI_COMM_WORLD);
+  if (message)
+    fprintf(screen,"Done.\n");
+
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (message) {
+      if (last_gpu-first_gpu==0)
+        fprintf(screen,"Initializing GPU %d on core %d...",gpu_rank,i);
+      else
+        fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0) {
+      bool init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
+                              host_lj4, offset, special_lj, inum, nall, 300,
+                              maxspecial, cell_size, gpu_split,
+			      screen, host_cut_ljsq, host_cut_coulsq,
+                              host_special_coul, qqrd2e);
+      if (!init_ok)
+        return false;
+    }
+    MPI_Barrier(LJCMF.device->gpu_comm);
+    if (message) 
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+  return true;
+}
+
+void ljc_gpu_clear() {
+  LJCMF.clear();
+}
+
+int * ljc_gpu_compute_n(const int timestep, const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *boxlo, double *boxhi, int *tag, int **nspecial, 
+                        int **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        const double cpu_time, bool &success, double *host_q) {
+  return LJCMF.compute(timestep, ago, inum_full, nall, host_x, host_type, boxlo,
+                       boxhi, tag, nspecial, special, eflag, vflag, eatom,
+                       vatom, host_start, cpu_time, success, host_q);
+}  
+			
+void ljc_gpu_compute(const int timestep, const int ago, const int inum_full,
+	 	     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) {
+  LJCMF.compute(timestep,ago,inum_full,nall,host_x,host_type,ilist,numj,
+                firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
+                host_q);
+}
+
+double ljc_gpu_bytes() {
+  return LJCMF.host_memory_usage();
+}
+
+