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rLAMMPS lammps
pair_omp_gpu.h
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/* -*- c++ -*- -------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
Modified by Mike for use with GPU library
------------------------------------------------------------------------- */
#ifndef LMP_PAIR_OMP_GPU_H
#define LMP_PAIR_OMP_GPU_H
#include "pair.h"
#include <cassert>
#if defined(_OPENMP)
#include "atom.h"
#include "memory.h"
#include <omp.h>
#endif
namespace LAMMPS_NS {
#if defined(_OPENMP)
class PairOMPGPU : protected Pointers {
protected:
double *eng_vdwl_thr; // per thread accumulated vdw energy
double *eng_coul_thr; // per thread accumulated coulomb energies
double **virial_thr; // per thread virial
double **eatom_thr; // per thread per atom energy
double ***vatom_thr; // per thread per atom virial
double **f_thr; // per thread force (for thread id>0)
int maxeatom_thr, maxvatom_thr;
int _nthreads, _nmax;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
public:
PairOMPGPU(LAMMPS *);
~PairOMPGPU();
void free_mem();
void init_style();
double memory_usage();
// set loop range for, thread id, and force array offset for threaded runs.
double **loop_setup_thr(double **f, int &ifrom, int &ito, int &tid,
const int start, const int inum, const int nall)
{
if (_nthreads > 1) {
tid = omp_get_thread_num();
if (nall > _nmax) {
#pragma omp master
memory->grow(f_thr,atom->nmax*(_nthreads-1),3,"pair:f_thr");
#pragma omp barrier
if (tid == 0)
_nmax = atom->nmax;
}
// each thread works on a fixed chunk of atoms.
const int idelta = 1 + (inum - start)/_nthreads;
ifrom = tid * idelta + start;
ito = ifrom + idelta;
if (ito > inum)
ito = inum;
// zero per thread force array
// keep thread memory access same as for force accumulation
if (tid > 0) {
double **f_zero = f_thr + nall * (tid - 1);
for (int i = 0; i < nall; i++) {
f_zero[i][0] = 0.0;
f_zero[i][1] = 0.0;
f_zero[i][2] = 0.0;
}
return f_zero;
}
return f;
} else {
tid = 0;
ifrom = start;
ito = inum;
return f;
}
};
// set loop range for, thread id, and force array offset for threaded runs.
double **loop_setup_thr(double **f, int &ifrom, int &ito, int &tid,
const int inum, const int nall)
{ return loop_setup_thr(f,ifrom,ito,tid,0,inum,nall); }
// loop setup with full neighbor list and nonzero starting index
double **loop_setup_thr_full(double **f, int &ifrom, int &ito, int &tid,
const int start, const int inum, const int nall)
{
if (_nthreads > 1) {
tid = omp_get_thread_num();
// each thread works on a fixed chunk of atoms.
const int idelta = 1 + (inum - start) / _nthreads;
ifrom = start + tid * idelta;
ito = ifrom + idelta;
if (ito > inum)
ito = inum;
return f;
} else {
tid = 0;
ifrom = start;
ito = inum;
return f;
}
};
// threading adapted versions of the ev_tally infrastructure.
void ev_setup_thr(int, int, int, int, int, int, int, int);
void ev_reduce_thr(Pair &);
void ev_tally_thr(int, int, int, int, double, double, double,
double, double, double, int);
void ev_tally_full_thr(int, double, double, double,
double, double, double, int);
void ev_tally_xyz_thr(int, int, int, int, double, double,
double, double, double, double, double, double, int);
void ev_tally3_thr(int, int, int, double, double,
double *, double *, double *, double *, int, double);
void ev_tally4_thr(int, int, int, int, double,
double *, double *, double *, double *, double *,
double *, int);
void ev_tally_list_thr(int, int *, double, double *, int);
void v_tally2_thr(int, int, double, double *, int);
void v_tally3_thr(int, int, int, double *, double *, double *, double *, int,
double);
void v_tally4_thr(int, int, int, int, double *, double *, double *,
double *, double *, double *, int);
// reduce per thread forces into the first part of the force
// array that is used for the non-threaded parts and reset
// the temporary storage to 0.0.
// this is in the header to be inlined.
// need to post a barrier to wait until all threads are done
// with computing forces. the reduction can be threaded as well.
void force_reduce_thr(double **fall, const int nall, const int tid)
{
// NOOP in non-threaded execution.
if (_nthreads == 1) return;
#pragma omp barrier
{
double **f;
const int idelta = 1 + nall/_nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > nall) ? nall : (ifrom + idelta);
for (int n = 1; n < _nthreads; ++n) {
const int toffs = (n-1)*nall;
f = f_thr + toffs;
for (int m = ifrom; m < ito; ++m) {
fall[m][0] += f[m][0];
f[m][0] = 0.0;
fall[m][1] += f[m][1];
f[m][1] = 0.0;
fall[m][2] += f[m][2];
f[m][2] = 0.0;
}
}
}
};
// reduce per thread density into the first part of the rho
// array that is used for the non-threaded parts. for use with EAM.
// this is in the header to be inlined.
// we need to post a barrier to wait until all threads are done.
// the reduction can be threaded as well.
void rho_reduce_thr(double *rho, const int nmax, const int nrange,
const int tid)
{
// NOOP in non-threaded execution.
if (_nthreads == 1) return;
#pragma omp barrier
{
double *rho_thr;
const int idelta = 1 + nrange/_nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > nrange) ? nrange : (ifrom + idelta);
for (int n = 1; n < _nthreads; ++n) {
const int toffs = n*nmax;
rho_thr = rho + toffs;
for (int m = ifrom; m < ito; ++m)
rho[m] += rho_thr[m];
}
}
};
};
#else
class PairOMPGPU {
public:
inline PairOMPGPU(LAMMPS *) {};
virtual inline ~PairOMPGPU() {};
inline void init_style() {}
inline double memory_usage() { return 0.0; }
inline void ev_setup_thr(int, int, int, int, int, int, int, int) {}
inline void ev_reduce_thr(Pair &) {}
inline double **loop_setup_thr(double **f, int &ifrom, int &ito, int &tid,
const int start, const int inum,
const int nall)
{
ifrom = start;
ito = inum;
return f;
};
inline double **loop_setup_thr(double **f, int &ifrom, int &ito, int &tid,
const int inum, const int nall)
{ return loop_setup_thr(f,ifrom,ito,tid,0,inum,nall); }
// loop setup with full neighbor list and nonzero starting index
double **loop_setup_thr_full(double **f, int &ifrom, int &ito, int &tid,
const int start, const int inum, const int nall)
{
ifrom = start;
ito = inum;
return f;
};
inline void force_reduce_thr(double **fall, const int nall, const int tid) {};
inline void rho_reduce_thr(double *rho, const int nmax, const int nrange,
const int tid) {};
};
#endif
}
#endif
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