229a2cd7ff
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
149 lines
4.1 KiB
C++
149 lines
4.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "stdlib.h"
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#include "fix_gpu.h"
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#include "atom.h"
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#include "force.h"
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#include "pair.h"
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#include "respa.h"
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#include "input.h"
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#include "error.h"
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#include "timer.h"
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#include "modify.h"
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#include "domain.h"
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using namespace LAMMPS_NS;
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enum{GPU_FORCE, GPU_NEIGH};
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extern bool lmp_init_device(const int first_gpu, const int last_gpu,
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const int gpu_mode, const double particle_split);
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extern void lmp_clear_device();
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extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
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double **vatom, double *virial, double &ecoul);
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/* ---------------------------------------------------------------------- */
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FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 7) error->all("Illegal fix gpu command");
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if (strcmp(arg[1],"all") != 0)
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error->all("Illegal fix gpu command");
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int gpu_mode, first_gpu, last_gpu;
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double particle_split;
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if (strcmp(arg[3],"force") == 0)
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gpu_mode = GPU_FORCE;
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else if (strcmp(arg[3],"force/neigh") == 0) {
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gpu_mode = GPU_NEIGH;
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if (domain->triclinic)
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error->all("Cannot use force/neigh with triclinic box.");
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} else
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error->all("Illegal fix gpu command.");
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first_gpu = atoi(arg[4]);
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last_gpu = atoi(arg[5]);
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particle_split = force->numeric(arg[6]);
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if (particle_split==0 || particle_split>1)
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error->all("Illegal fix gpu command.");
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if (!lmp_init_device(first_gpu,last_gpu,gpu_mode,particle_split))
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error->one("Could not find or initialize a specified accelerator device.");
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}
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/* ---------------------------------------------------------------------- */
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FixGPU::~FixGPU()
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{
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lmp_clear_device();
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}
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/* ---------------------------------------------------------------------- */
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int FixGPU::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixGPU::init()
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{
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// Can only have 1 gpu fix that must be the first fix for a run
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if ((void*)modify->fix[0] != (void*)this)
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error->all("GPU is not the first fix for this run.");
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}
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/* ---------------------------------------------------------------------- */
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void FixGPU::setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixGPU::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixGPU::post_force(int vflag)
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{
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timer->stamp();
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double lvirial[6];
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for (int i = 0; i < 6; i++) lvirial[i] = 0.0;
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double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom,
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force->pair->vatom, lvirial,
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force->pair->eng_coul);
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force->pair->eng_vdwl += my_eng;
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force->pair->virial[0] += lvirial[0];
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force->pair->virial[1] += lvirial[1];
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force->pair->virial[2] += lvirial[2];
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force->pair->virial[3] += lvirial[3];
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force->pair->virial[4] += lvirial[4];
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force->pair->virial[5] += lvirial[5];
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if (force->pair->vflag_fdotr) force->pair->virial_compute();
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timer->stamp(TIME_PAIR);
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}
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/* ---------------------------------------------------------------------- */
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void FixGPU::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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double FixGPU::memory_usage()
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{
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double bytes = 0.0;
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// Memory usage currently returned by pair routine
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return bytes;
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}
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