280 lines
8.8 KiB
C++
280 lines
8.8 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 "pair_hybrid.h"
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#include "pair_hybrid_overlay.h"
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#include "respa.h"
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#include "input.h"
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#include "timer.h"
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#include "modify.h"
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#include "update.h"
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#include "domain.h"
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#include "universe.h"
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#include "gpu_extra.h"
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#include "neighbor.h"
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#include "citeme.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
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extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
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const int first_gpu, const int last_gpu,
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const int gpu_mode, const double particle_split,
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const int nthreads, const int t_per_atom,
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const double cell_size, char *opencl_flags);
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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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static const char cite_gpu_package[] =
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"GPU package (short-range, long-range and three-body potentials):\n\n"
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"@Article{Brown11,\n"
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" author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington},\n"
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" title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces},\n"
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" journal = {Comp.~Phys.~Comm.},\n"
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" year = 2011,\n"
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" volume = 182,\n"
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" pages = {898--911}\n"
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"}\n\n"
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"@Article{Brown12,\n"
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" author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington},\n"
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" title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh},\n"
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" journal = {Comp.~Phys.~Comm.},\n"
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" year = 2012,\n"
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" volume = 183,\n"
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" pages = {449--459}\n"
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"}\n\n"
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"@Article{Brown13,\n"
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" author = {W. M. Brown, Y. Masako},\n"
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" title = {Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials},\n"
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" journal = {Comp.~Phys.~Comm.},\n"
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" year = 2013,\n"
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" volume = 184,\n"
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" pages = {2785--2793}\n"
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"}\n\n";
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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 (lmp->citeme) lmp->citeme->add(cite_gpu_package);
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if (lmp->cuda)
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error->all(FLERR,"Cannot use fix GPU with USER-CUDA mode enabled");
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if (narg < 7) error->all(FLERR,"Illegal fix GPU command");
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if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix GPU command");
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int first_gpu, last_gpu;
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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(FLERR,"Cannot use force/neigh with triclinic box");
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} else if (strcmp(arg[3],"force/hybrid_neigh") == 0) {
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_gpu_mode = GPU_HYB_NEIGH;
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if (domain->triclinic)
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error->all(FLERR,
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"Cannot use force/hybrid_neigh with triclinic box");
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} else
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error->all(FLERR,"Illegal fix GPU command");
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first_gpu = force->inumeric(FLERR,arg[4]);
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last_gpu = force->inumeric(FLERR,arg[5]);
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_particle_split = force->numeric(FLERR,arg[6]);
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if (_particle_split==0 || _particle_split>1)
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error->all(FLERR,"Illegal fix GPU command");
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int nthreads = 1;
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int threads_per_atom = -1;
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double cell_size = -1;
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int iarg = 7;
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char *opencl_flags = NULL;
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while (iarg < narg) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix GPU command");
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if (strcmp(arg[iarg],"threads_per_atom") == 0)
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threads_per_atom = force->inumeric(FLERR,arg[iarg+1]);
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else if (strcmp(arg[iarg],"nthreads") == 0)
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nthreads = force->inumeric(FLERR,arg[iarg+1]);
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else if (strcmp(arg[iarg],"cellsize") == 0)
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cell_size = force->numeric(FLERR,arg[iarg+1]);
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else if (strcmp(arg[iarg],"device") == 0)
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opencl_flags = arg[iarg+1];
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else
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error->all(FLERR,"Illegal fix GPU command");
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iarg += 2;
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}
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if (nthreads < 1)
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error->all(FLERR,"Illegal fix GPU command");
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#ifndef _OPENMP
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if (nthreads > 1)
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error->all(FLERR,"No OpenMP support compiled in");
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#endif
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int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
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_gpu_mode, _particle_split, nthreads,
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threads_per_atom, cell_size, opencl_flags);
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GPU_EXTRA::check_flag(gpu_flag,error,world);
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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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mask |= POST_FORCE_RESPA;
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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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// GPU package cannot be used with atom_style template
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if (atom->molecular == 2)
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error->all(FLERR,"GPU package does not (yet) work with "
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"atom_style template");
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// hybrid cannot be used with force/neigh option
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if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
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if (force->pair_match("hybrid",1) != NULL ||
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force->pair_match("hybrid/overlay",1) != NULL)
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error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds");
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if (_particle_split < 0)
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if (force->pair_match("hybrid",1) != NULL ||
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force->pair_match("hybrid/overlay",1) != NULL)
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error->all(FLERR,"GPU split param must be positive "
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"for hybrid pair styles");
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// make sure fdotr virial is not accumulated multiple times
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if (force->pair_match("hybrid",1) != NULL) {
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PairHybrid *hybrid = (PairHybrid *) force->pair;
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for (int i = 0; i < hybrid->nstyles; i++)
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if (strstr(hybrid->keywords[i],"/gpu")==NULL)
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force->pair->no_virial_fdotr_compute = 1;
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} else if (force->pair_match("hybrid/overlay",1) != NULL) {
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PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
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for (int i = 0; i < hybrid->nstyles; i++)
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if (strstr(hybrid->keywords[i],"/gpu")==NULL)
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force->pair->no_virial_fdotr_compute = 1;
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}
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// rRESPA support
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if (strstr(update->integrate_style,"respa"))
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_nlevels_respa = ((Respa *) update->integrate)->nlevels;
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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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if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
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if (neighbor->exclude_setting()!=0)
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error->all(FLERR,
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"Cannot use neigh_modify exclude with GPU neighbor builds");
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if (strstr(update->integrate_style,"verlet"))
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post_force(vflag);
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else {
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// In setup only, all forces calculated on gpu are put in the outer level
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((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
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post_force(vflag);
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((Respa *) update->integrate)->copy_f_flevel(_nlevels_respa-1);
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}
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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_fdotr_compute();
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timer->stamp(Timer::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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void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
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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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