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_dipole_lj_ext.cpp
+++ b/lib/gpu/lal_dipole_lj_ext.cpp
@ -0,0 +1,128 @@
+/***************************************************************************
+                               dipole_lj_ext.cpp
+                             -------------------
+                            Trung Dac Nguyen (ORNL)
+
+  Functions for LAMMPS access to dipole/cut 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_dipole_lj.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static DipoleLJ<PRECISION,ACC_PRECISION> DPLMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int dpl_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) {
+  DPLMF.clear();
+  gpu_mode=DPLMF.device->gpu_mode();
+  double gpu_split=DPLMF.device->particle_split();
+  int first_gpu=DPLMF.device->first_device();
+  int last_gpu=DPLMF.device->last_device();
+  int world_me=DPLMF.device->world_me();
+  int gpu_rank=DPLMF.device->gpu_rank();
+  int procs_per_gpu=DPLMF.device->procs_per_gpu();
+
+  DPLMF.device->init_message(screen,"dipole/cut",first_gpu,last_gpu);
+
+  bool message=false;
+  if (DPLMF.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=DPLMF.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);
+
+  DPLMF.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=DPLMF.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);
+
+    DPLMF.device->gpu_barrier();
+    if (message) 
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    DPLMF.estimate_gpu_overhead();
+  return init_ok;
+}
+
+void dpl_gpu_clear() {
+  DPLMF.clear();
+}
+
+int** dpl_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 **host_mu, 
+                        double *boxlo, double *prd) {
+  return DPLMF.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, host_mu, boxlo, prd);
+}  
+			
+void dpl_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,
+                     double **host_mu, const int nlocal, double *boxlo, double *prd) {
+  DPLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,eflag,
+                vflag,eatom,vatom,host_start,cpu_time,success,host_q,host_mu,
+                nlocal,boxlo,prd);
+}
+
+double dpl_gpu_bytes() {
+  return DPLMF.host_memory_usage();
+}
+
+