Added lal_ufm_ext.cpp in lib/gpu

lib/gpu/lal_ufm_ext.cpp

+/***************************************************************************
+                                   ufm_ext.cpp
+                           ------------------------------
+                            Rodolfo Paula Leite (Unicamp/Brazil)
+                            Maurice de Koning (Unicamp/Brazil)
+
+  Functions for LAMMPS access to ufm acceleration routines.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 
+    email                : pl.rodolfo@gmail.com
+                           dekoning@ifi.unicamp.br
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <math.h>
+
+#include "lal_ufm.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static UFM<PRECISION,ACC_PRECISION> UFMLMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
+                 double **host_uf2, double **host_uf3, double **host_uf4,
+                 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) {
+  UFMLMF.clear();
+  gpu_mode=UFMLMF.device->gpu_mode();
+  double gpu_split=UFMLMF.device->particle_split();
+  int first_gpu=UFMLMF.device->first_device();
+  int last_gpu=UFMLMF.device->last_device();
+  int world_me=UFMLMF.device->world_me();
+  int gpu_rank=UFMLMF.device->gpu_rank();
+  int procs_per_gpu=UFMLMF.device->procs_per_gpu();
+
+  UFMLMF.device->init_message(screen,"ufm",first_gpu,last_gpu);
+
+  bool message=false;
+  if (UFMLMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing Device and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
+                       host_uf4, offset, special_lj, inum, nall, 300,
+                       maxspecial, cell_size, gpu_split, screen);
+
+  UFMLMF.device->world_barrier();
+  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 Device %d on core %d...",first_gpu,i);
+      else
+        fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0)
+      init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
+                         offset, special_lj, inum, nall, 300, maxspecial,
+                         cell_size, gpu_split, screen);
+
+    UFMLMF.device->gpu_barrier();
+    if (message) 
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    UFMLMF.estimate_gpu_overhead();
+  return init_ok;
+}
+
+// ---------------------------------------------------------------------------
+// Copy updated coeffs from host to device
+// ---------------------------------------------------------------------------
+void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
+                    double **host_uf2, double **host_uf3, double **host_uf4,
+                    double **offset) {
+  int world_me=UFMLMF.device->world_me();
+  int gpu_rank=UFMLMF.device->gpu_rank();
+  int procs_per_gpu=UFMLMF.device->procs_per_gpu();
+  
+  if (world_me==0)
+    UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+  UFMLMF.device->world_barrier();
+  
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (gpu_rank==i && world_me!=0)
+      UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+    UFMLMF.device->gpu_barrier();
+  }
+}
+
+void ufml_gpu_clear() {
+  UFMLMF.clear();
+}
+
+int ** ufml_gpu_compute_n(const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+                        tagint **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) {
+  return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+                       subhi, tag, nspecial, special, eflag, vflag, eatom,
+                       vatom, host_start, ilist, jnum, cpu_time, success);
+}  
+			
+void ufml_gpu_compute(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) {
+  UFMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
+                firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
+}
+
+double ufml_gpu_bytes() {
+  return UFMLMF.host_memory_usage();
+}
+
+