git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8694 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2012-08-21 13:59:15 +00:00
parent 31551d81fd
commit 647ea4c29f
49 changed files with 8851 additions and 0 deletions
--- a/lib/gpu/lal_born_coul_long_ext.cpp
+++ b/lib/gpu/lal_born_coul_long_ext.cpp
@ -0,0 +1,132 @@
+/***************************************************************************
+                           born_coul_long_ext.cpp
+                             -------------------
+                           Trung Dac Nguyen (ORNL)
+
+  Functions for LAMMPS access to born/coul/long acceleration routines.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 
+    email                : nguyentd@ornl.gov
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <math.h>
+
+#include "lal_born_coul_long.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static BornCoulLong<PRECISION,ACC_PRECISION> BORNCLMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
+                    double **host_born1, double **host_born2, double **host_born3,
+                    double **host_a, double **host_c, double **host_d,
+                    double **sigma, 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,
+                    const double g_ewald) {
+  BORNCLMF.clear();
+  gpu_mode=BORNCLMF.device->gpu_mode();
+  double gpu_split=BORNCLMF.device->particle_split();
+  int first_gpu=BORNCLMF.device->first_device();
+  int last_gpu=BORNCLMF.device->last_device();
+  int world_me=BORNCLMF.device->world_me();
+  int gpu_rank=BORNCLMF.device->gpu_rank();
+  int procs_per_gpu=BORNCLMF.device->procs_per_gpu();
+
+  BORNCLMF.device->init_message(screen,"born/coul/long",first_gpu,last_gpu);
+
+  bool message=false;
+  if (BORNCLMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing GPU and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, 
+                          host_born3, host_a, host_c, host_d, sigma, offset, 
+                          special_lj, inum, nall, 300, maxspecial, cell_size, 
+                          gpu_split, screen, host_cut_ljsq, host_cut_coulsq, 
+                          host_special_coul, qqrd2e, g_ewald);
+
+  BORNCLMF.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 GPU %d on core %d...",first_gpu,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)
+      init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2, 
+                            host_born3, host_a, host_c, host_d, sigma, offset, 
+                            special_lj, inum, nall, 300, maxspecial, cell_size, 
+                            gpu_split, screen, host_cut_ljsq, host_cut_coulsq, 
+                            host_special_coul, qqrd2e, g_ewald);
+
+    BORNCLMF.device->gpu_barrier();
+    if (message) 
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    BORNCLMF.estimate_gpu_overhead();
+  return init_ok;
+}
+
+void borncl_gpu_clear() {
+  BORNCLMF.clear();
+}
+
+int** borncl_gpu_compute_n(const int ago, const int inum_full,
+                           const int nall, double **host_x, int *host_type,
+                           double *sublo, double *subhi, int *tag, int **nspecial, 
+                           int **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, double *host_q, double *boxlo,
+                           double *prd) {
+  return BORNCLMF.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,
+                          host_q, boxlo, prd);
+}  
+			
+void borncl_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, double *host_q,
+                        const int nlocal, double *boxlo, double *prd) {
+  BORNCLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
+                   firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
+                   host_q,nlocal,boxlo,prd);
+}
+
+double borncl_gpu_bytes() {
+  return BORNCLMF.host_memory_usage();
+}
+
+