Added the GPU version of pair edpd and mdpd

2023-12-05 13:34:37 -06:00
parent 086cf49a8c
commit fe96d9f836
12 changed files with 2535 additions and 0 deletions
--- a/lib/gpu/lal_edpd_ext.cpp
+++ b/lib/gpu/lal_edpd_ext.cpp
@ -0,0 +1,142 @@
+/***************************************************************************
+                                 edpd_ext.cpp
+                             -------------------
+                            Trung Dac Nguyen (U Chicago)
+
+  Functions for LAMMPS access to edpd acceleration routines.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : September 2023
+    email                : ndactrung@gmail.com
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <cmath>
+
+#include "lal_edpd.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static EDPD<PRECISION,ACC_PRECISION> EDPDMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int edpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
+                  double **host_gamma, double **host_cut, double **host_power,
+                  double **host_kappa, double **host_powerT, double **host_cutT,
+                  double ***host_sc, double ***host_kc, double *host_mass,
+                  double *special_lj, const int power_flag, const int kappa_flag,
+                  const int inum, const int nall,
+                  const int max_nbors,  const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen) {
+  EDPDMF.clear();
+  gpu_mode=EDPDMF.device->gpu_mode();
+  double gpu_split=EDPDMF.device->particle_split();
+  int first_gpu=EDPDMF.device->first_device();
+  int last_gpu=EDPDMF.device->last_device();
+  int world_me=EDPDMF.device->world_me();
+  int gpu_rank=EDPDMF.device->gpu_rank();
+  int procs_per_gpu=EDPDMF.device->procs_per_gpu();
+
+  EDPDMF.device->init_message(screen,"edpd",first_gpu,last_gpu);
+
+  bool message=false;
+  if (EDPDMF.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=EDPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_cut,
+                        host_power, host_kappa, host_powerT,
+                        host_cutT, host_sc, host_kc, host_mass,
+                        special_lj, power_flag, kappa_flag,
+                        inum, nall, max_nbors,  maxspecial,
+                        cell_size, gpu_split, screen);
+
+  EDPDMF.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=EDPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_cut,
+                          host_power, host_kappa, host_powerT, host_cutT,
+                          host_sc, host_kc, host_mass,
+                          special_lj, power_flag, kappa_flag,
+                          inum, nall, max_nbors, maxspecial,
+                          cell_size, gpu_split, screen);
+
+    EDPDMF.device->serialize_init();
+    if (message)
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    EDPDMF.estimate_gpu_overhead();
+  return init_ok;
+}
+
+void edpd_gpu_clear() {
+  EDPDMF.clear();
+}
+
+int ** edpd_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,
+                         double **host_v, const double dtinvsqrt,
+                         const int seed, const int timestep,
+                         double *boxlo, double *prd) {
+  return EDPDMF.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_v, dtinvsqrt, seed, timestep, boxlo, prd);
+}
+
+void edpd_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, tagint *tag,
+                      double **host_v, const double dtinvsqrt,
+                      const int seed, const int timestep,
+                      const int nlocal, double *boxlo, double *prd) {
+  EDPDMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj,
+                firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success,
+                tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd);
+}
+
+void edpd_gpu_get_extra_data(double *host_T, double *host_cv) {
+  EDPDMF.get_extra_data(host_T, host_cv);
+}
+
+void edpd_gpu_update_flux(void **flux_ptr) {
+  EDPDMF.update_flux(flux_ptr);
+}
+
+double edpd_gpu_bytes() {
+  return EDPDMF.host_memory_usage();
+}