Changes from Mike Brown.

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-23 00:41:14 +00:00
parent 5a82c99485
commit 4e52d8d927
18 changed files with 3104 additions and 536 deletions
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@ -0,0 +1,148 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "stdlib.h"
+#include "fix_gpu.h"
+#include "atom.h"
+#include "force.h"
+#include "pair.h"
+#include "respa.h"
+#include "input.h"
+#include "error.h"
+#include "timer.h"
+#include "modify.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+enum{GPU_FORCE, GPU_NEIGH};
+
+extern bool lmp_init_device(const int first_gpu, const int last_gpu,
+                            const int gpu_mode, const double particle_split);
+extern void lmp_clear_device();
+extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
+                             double **vatom, double *virial, double &ecoul);
+
+/* ---------------------------------------------------------------------- */
+
+FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (narg < 7) error->all("Illegal fix gpu command");
+
+  if (strcmp(arg[1],"all") != 0)
+    error->all("Illegal fix gpu command");
+
+  int gpu_mode, first_gpu, last_gpu;
+  double particle_split;
+
+  if (strcmp(arg[3],"force") == 0)
+    gpu_mode = GPU_FORCE;
+  else if (strcmp(arg[3],"force/neigh") == 0) {
+    gpu_mode = GPU_NEIGH;
+    if (domain->triclinic)
+      error->all("Cannot use force/neigh with triclinic box.");
+  } else
+    error->all("Illegal fix gpu command.");
+
+  first_gpu = atoi(arg[4]);
+  last_gpu = atoi(arg[5]);
+
+  particle_split = force->numeric(arg[6]);
+  if (particle_split==0 || particle_split>1)
+    error->all("Illegal fix gpu command.");
+
+  if (!lmp_init_device(first_gpu,last_gpu,gpu_mode,particle_split))
+    error->one("Could not find or initialize a specified accelerator device.");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixGPU::~FixGPU()
+{
+  lmp_clear_device();
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixGPU::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixGPU::init()
+{
+  // Can only have 1 gpu fix that must be the first fix for a run
+  if ((void*)modify->fix[0] != (void*)this)
+    error->all("GPU is not the first fix for this run.");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixGPU::setup(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixGPU::min_setup(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixGPU::post_force(int vflag)
+{
+  timer->stamp();
+  double lvirial[6];
+  for (int i = 0; i < 6; i++) lvirial[i] = 0.0;
+  double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom,
+                                 force->pair->vatom, lvirial,
+                                 force->pair->eng_coul);
+
+  force->pair->eng_vdwl += my_eng;
+  force->pair->virial[0] += lvirial[0];
+  force->pair->virial[1] += lvirial[1];
+  force->pair->virial[2] += lvirial[2];
+  force->pair->virial[3] += lvirial[3];
+  force->pair->virial[4] += lvirial[4];
+  force->pair->virial[5] += lvirial[5];
+
+  if (force->pair->vflag_fdotr) force->pair->virial_compute();
+  timer->stamp(TIME_PAIR);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixGPU::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixGPU::memory_usage()
+{
+  double bytes = 0.0;
+  // Memory usage currently returned by pair routine
+  return bytes;
+}
+