From 5481e99331f126baca35f1cdb14aec8bbb896dbf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Sep 2018 06:52:20 -0400 Subject: [PATCH] remove broken USER-OMP pair style --- src/USER-OMP/pair_nb3b_harmonic_omp.cpp | 170 ------------------------ src/USER-OMP/pair_nb3b_harmonic_omp.h | 49 ------- 2 files changed, 219 deletions(-) delete mode 100644 src/USER-OMP/pair_nb3b_harmonic_omp.cpp delete mode 100644 src/USER-OMP/pair_nb3b_harmonic_omp.h diff --git a/src/USER-OMP/pair_nb3b_harmonic_omp.cpp b/src/USER-OMP/pair_nb3b_harmonic_omp.cpp deleted file mode 100644 index 2ab96c43a0..0000000000 --- a/src/USER-OMP/pair_nb3b_harmonic_omp.cpp +++ /dev/null @@ -1,170 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 -#include "pair_nb3b_harmonic_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; - -/* ---------------------------------------------------------------------- */ - -PairNb3bHarmonicOMP::PairNb3bHarmonicOMP(LAMMPS *lmp) : - PairNb3bHarmonic(lmp), ThrOMP(lmp, THR_PAIR) -{ - suffix_flag |= Suffix::OMP; - respa_enable = 0; -} - -/* ---------------------------------------------------------------------- */ - -void PairNb3bHarmonicOMP::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) { - eval<1,1>(ifrom, ito, thr); - } else { - eval<1,0>(ifrom, ito, thr); - } - } else eval<0,0>(ifrom, ito, thr); - - thr->timer(Timer::PAIR); - reduce_thr(this, eflag, vflag, thr); - } // end of omp parallel region -} - -template -void PairNb3bHarmonicOMP::eval(int iifrom, int iito, ThrData * const thr) -{ - int i,j,k,ii,jj,kk,jnum,jnumm1; - int itype,jtype,ktype,ijparam,ikparam,ijkparam; - double xtmp,ytmp,ztmp,evdwl; - double rsq1,rsq2; - double delr1[3],delr2[3],fj[3],fk[3]; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = 0.0; - - 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; - - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - double fxtmp,fytmp,fztmp; - - // loop over full neighbor list of my atoms - - for (ii = iifrom; ii < iito; ++ii) { - - i = ilist[ii]; - itype = map[type[i]]; - xtmp = x[i].x; - ytmp = x[i].y; - ztmp = x[i].z; - fxtmp = fytmp = fztmp = 0.0; - - // two-body interactions, skip half of them - - jlist = firstneigh[i]; - jnum = numneigh[i]; - jnumm1 = jnum - 1; - - for (jj = 0; jj < jnumm1; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - ijparam = elem2param[itype][jtype][jtype]; - delr1[0] = x[j].x - xtmp; - delr1[1] = x[j].y - ytmp; - delr1[2] = x[j].z - ztmp; - rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > params[ijparam].cutsq) continue; - - double fjxtmp,fjytmp,fjztmp; - fjxtmp = fjytmp = fjztmp = 0.0; - - for (kk = jj+1; kk < jnum; kk++) { - k = jlist[kk]; - k &= NEIGHMASK; - ktype = map[type[k]]; - ikparam = elem2param[itype][ktype][ktype]; - ijkparam = elem2param[itype][jtype][ktype]; - - delr2[0] = x[k].x - xtmp; - delr2[1] = x[k].y - ytmp; - delr2[2] = x[k].z - ztmp; - rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > params[ikparam].cutsq) continue; - - threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam], - rsq1,rsq2,delr1,delr2,fj,fk,EFLAG,evdwl); - - fxtmp -= fj[0] + fk[0]; - fytmp -= fj[1] + fk[1]; - fztmp -= fj[2] + fk[2]; - fjxtmp += fj[0]; - fjytmp += fj[1]; - fjztmp += fj[2]; - f[k].x += fk[0]; - f[k].y += fk[1]; - f[k].z += fk[2]; - - if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,fj,fk,delr1,delr2,thr); - } - f[j].x += fjxtmp; - f[j].y += fjytmp; - f[j].z += fjztmp; - } - f[i].x += fxtmp; - f[i].y += fytmp; - f[i].z += fztmp; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairNb3bHarmonicOMP::memory_usage() -{ - double bytes = memory_usage_thr(); - bytes += PairNb3bHarmonic::memory_usage(); - - return bytes; -} diff --git a/src/USER-OMP/pair_nb3b_harmonic_omp.h b/src/USER-OMP/pair_nb3b_harmonic_omp.h deleted file mode 100644 index 6b8fbd8897..0000000000 --- a/src/USER-OMP/pair_nb3b_harmonic_omp.h +++ /dev/null @@ -1,49 +0,0 @@ -/* -*- 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(nb3b/harmonic/omp,PairNb3bHarmonicOMP) -PairStyle(disabled,PairNb3bHarmonicOMP) - -#else - -#ifndef LMP_PAIR_NB3BHARMONIC_OMP_H -#define LMP_PAIR_NB3BHARMONIC_OMP_H - -#include "pair_nb3b_harmonic.h" -#include "thr_omp.h" - -namespace LAMMPS_NS { - -class PairNb3bHarmonicOMP : public PairNb3bHarmonic, public ThrOMP { - - public: - PairNb3bHarmonicOMP(class LAMMPS *); - - virtual void compute(int, int); - virtual double memory_usage(); - - private: - template - void eval(int ifrom, int ito, ThrData * const thr); -}; - -} - -#endif -#endif