From cae2cbfa7508a6712088bdf195f43924f6bbfc1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 3 Oct 2013 11:58:56 +0200 Subject: [PATCH] ######################################################################## add nm/cut/omp pair style (untested) --- src/pair_nm_cut_omp.cpp | 171 ++++++++++++++++++++++++++++++++++++++++ src/pair_nm_cut_omp.h | 48 +++++++++++ 2 files changed, 219 insertions(+) create mode 100644 src/pair_nm_cut_omp.cpp create mode 100644 src/pair_nm_cut_omp.h diff --git a/src/pair_nm_cut_omp.cpp b/src/pair_nm_cut_omp.cpp new file mode 100644 index 0000000000..fd0a74f0f8 --- /dev/null +++ b/src/pair_nm_cut_omp.cpp @@ -0,0 +1,171 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + 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) +------------------------------------------------------------------------- */ + +#include "math.h" +#include "pair_nm_cut_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" + +#include "suffix.h" +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairNMCutOMP::PairNMCutOMP(LAMMPS *lmp) : + PairNMCut(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairNMCutOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairNMCutOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const double * _noalias const special_lj = force->special_lj; + const int * _noalias const ilist = list->ilist; + const int * _noalias const numneigh = list->numneigh; + const int * const * const firstneigh = list->firstneigh; + + double xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp; + double r,rsq,r2inv,rminv,rninv,forcenm,factor_lj,evdwl,fpair; + + const int nlocal = atom->nlocal; + int j,jj,jnum,jtype; + + evdwl = 0.0; + + // loop over neighbors of my atoms + + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; + const int itype = type[i]; + const int * _noalias const jlist = firstneigh[i]; + const double * _noalias const cutsqi = cutsq[itype]; + const double * _noalias const offseti = offset[itype]; + const double * _noalias const mmi = mm[itype]; + const double * _noalias const nni = nn[itype]; + const double * _noalias const nmi = nm[itype]; + const double * _noalias const e0nmi = e0nm[itype]; + const double * _noalias const r0mi = r0m[itype]; + const double * _noalias const r0ni = r0n[itype]; + + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsqi[jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + rminv = pow(r2inv,mmi[jtype]*0.5); + rninv = pow(r2inv,nni[jtype]*0.5); + + forcenm = e0nmi[jtype]*nmi[jtype] * + (r0ni[jtype]/pow(r,nni[jtype]) - + r0mi[jtype]/pow(r,mmi[jtype])); + fpair = factor_lj*forcenm*r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx*fpair; + f[j].y -= dely*fpair; + f[j].z -= delz*fpair; + } + + if (EFLAG) { + evdwl = e0nmi[jtype] * + (mmi[jtype]*r0ni[jtype]*rninv - + nni[jtype]*r0mi[jtype]*rminv) - offseti[jtype]; + } + + if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairNMCutOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairNMCut::memory_usage(); + + return bytes; +} diff --git a/src/pair_nm_cut_omp.h b/src/pair_nm_cut_omp.h new file mode 100644 index 0000000000..161804c783 --- /dev/null +++ b/src/pair_nm_cut_omp.h @@ -0,0 +1,48 @@ +/* -*- 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) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(nm/cut/omp,PairNMCutOMP) + +#else + +#ifndef LMP_PAIR_NM_CUT_OMP_H +#define LMP_PAIR_NM_CUT_OMP_H + +#include "pair_nm_cut.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairNMCutOMP : public PairNMCut, public ThrOMP { + + public: + PairNMCutOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif