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lammps/src/GPU/fix_gpu.cpp
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fix_gpu.cpp
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/* ----------------------------------------------------------------------
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"
#include "universe.h"
#include "gpu_extra.h"
#include "neighbor.h"
using namespace LAMMPS_NS;
enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
const int first_gpu, const int last_gpu,
const int gpu_mode, const double particle_split,
const int nthreads, const int t_per_atom);
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 (lmp->cuda)
error->all(FLERR,"Cannot use fix GPU with USER-CUDA mode enabled");
if (narg < 7) error->all(FLERR,"Illegal fix GPU command");
if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix GPU command");
int first_gpu, last_gpu;
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(FLERR,"Cannot use force/neigh with triclinic box");
} else if (strcmp(arg[3],"force/hybrid_neigh") == 0) {
_gpu_mode = GPU_HYB_NEIGH;
if (domain->triclinic)
error->all(FLERR,
"Cannot use force/hybrid_neigh with triclinic box");
} else
error->all(FLERR,"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(FLERR,"Illegal fix GPU command");
int nthreads = 1;
int threads_per_atom = -1;
if (narg == 9) {
if (strcmp(arg[7],"threads_per_atom") == 0)
threads_per_atom = atoi(arg[8]);
else if (strcmp(arg[7],"nthreads") == 0)
nthreads = atoi(arg[8]);
else
error->all(FLERR,"Illegal fix GPU command");
} else if (narg != 7)
error->all(FLERR,"Illegal fix GPU command");
if (nthreads < 1)
error->all(FLERR,"Illegal fix GPU command");
#ifndef _OPENMP
if (nthreads > 1)
error->all(FLERR,"No OpenMP support compiled in");
#endif
int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
_gpu_mode, _particle_split, nthreads,
threads_per_atom);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}
/* ---------------------------------------------------------------------- */
FixGPU::~FixGPU()
{
lmp_clear_device();
}
/* ---------------------------------------------------------------------- */
int FixGPU::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= MIN_POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixGPU::init()
{
// hybrid cannot be used with force/neigh option
if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
if (force->pair_match("hybrid",1) != NULL ||
force->pair_match("hybrid/overlay",1) != NULL)
error->all(FLERR,"Cannot use pair hybrid with GPU neighbor builds");
if (_particle_split < 0)
if (force->pair_match("hybrid",1) != NULL ||
force->pair_match("hybrid/overlay",1) != NULL)
error->all(FLERR,"Fix GPU split must be positive for hybrid pair styles");
}
/* ---------------------------------------------------------------------- */
void FixGPU::setup(int vflag)
{
if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
if (neighbor->exclude_setting()!=0)
error->all(FLERR,
"Cannot use neigh_modify exclude with GPU neighbor builds");
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_fdotr_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;
}
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