179 lines
6.4 KiB
C++
179 lines
6.4 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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/* ----------------------------------------------------------------------
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Contributing author: Mike Brown (ORNL)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "pair_sw_gpu.h"
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#include "atom.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "force.h"
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#include "comm.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "memory.h"
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#include "error.h"
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#include "domain.h"
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#include "gpu_extra.h"
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// External functions from cuda library for atom decomposition
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int sw_gpu_init(const int nlocal, const int nall, const int max_nbors,
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const double cell_size, int &gpu_mode, FILE *screen,
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const double, const double, const double, const double,
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const double, const double, const double, const double,
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const double, const double, const double);
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void sw_gpu_clear();
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int ** sw_gpu_compute_n(const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, int *tag, int **nspecial,
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int **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum,
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const double cpu_time, bool &success);
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void sw_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success);
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double sw_gpu_bytes();
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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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using namespace LAMMPS_NS;
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#define MAXLINE 1024
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#define DELTA 4
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/* ---------------------------------------------------------------------- */
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PairSWGPU::PairSWGPU(LAMMPS *lmp) : PairSW(lmp), gpu_mode(GPU_FORCE)
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{
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cpu_time = 0.0;
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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cutghost = NULL;
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ghostneigh = 1;
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}
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/* ----------------------------------------------------------------------
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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PairSWGPU::~PairSWGPU()
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{
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sw_gpu_clear();
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if (allocated)
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memory->destroy(cutghost);
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}
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/* ---------------------------------------------------------------------- */
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void PairSWGPU::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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if (gpu_mode != GPU_FORCE) {
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inum = atom->nlocal;
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firstneigh = sw_gpu_compute_n(neighbor->ago, inum, nall,
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atom->x, atom->type, domain->sublo,
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domain->subhi, atom->tag, atom->nspecial,
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atom->special, eflag, vflag, eflag_atom,
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vflag_atom, host_start,
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&ilist, &numneigh, cpu_time, success);
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} else {
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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sw_gpu_compute(neighbor->ago, atom->nlocal, nall, inum+list->gnum,
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atom->x, atom->type, ilist, numneigh, firstneigh, eflag,
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vflag, eflag_atom, vflag_atom, host_start, cpu_time,
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success);
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}
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if (!success)
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error->one(FLERR,"Insufficient memory on accelerator");
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}
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/* ---------------------------------------------------------------------- */
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void PairSWGPU::allocate()
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{
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PairSW::allocate();
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int n = atom->ntypes;
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memory->create(cutghost,n+1,n+1,"pair:cutghost");
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairSWGPU::init_style()
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{
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double cell_size = sqrt(params[0].cutsq) + neighbor->skin;
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if (atom->tag_enable == 0)
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error->all(FLERR,"Pair style sw/gpu requires atom IDs");
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if (force->newton_pair != 0)
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error->all(FLERR,"Pair style sw/gpu requires newton pair off");
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if (nparams > 1)
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error->all(FLERR,"Pair style sw/gpu is currently limited to one element.");
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int success = sw_gpu_init(atom->nlocal, atom->nlocal+atom->nghost, 300,
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cell_size, gpu_mode, screen,params[0].epsilon,
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params[0].sigma, params[0].lambda, params[0].gamma,
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params[0].costheta, params[0].biga, params[0].bigb,
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params[0].powerp, params[0].powerq, params[0].cut,
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params[0].cutsq);
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GPU_EXTRA::check_flag(success,error,world);
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if (gpu_mode == GPU_FORCE) {
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int irequest = neighbor->request(this);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->ghost = 1;
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}
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if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) )
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comm->cutghostuser=2.0*cutmax + neighbor->skin;
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairSWGPU::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
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cutghost[i][j] = cutmax;
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cutghost[j][i] = cutmax;
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return cutmax;
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}
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