diff --git a/doc/pair_morse.txt b/doc/pair_morse.txt index e7a445a626..2e52e8dc34 100644 --- a/doc/pair_morse.txt +++ b/doc/pair_morse.txt @@ -12,6 +12,7 @@ pair_style morse/gpu command :h3 pair_style morse/omp command :h3 pair_style morse/opt command :h3 pair_style morse/smooth/linear command :h3 +pair_style morse/smooth/linear/omp command :h3 [Syntax:] diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp new file mode 100644 index 0000000000..51c142cefa --- /dev/null +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -0,0 +1,169 @@ +/* ---------------------------------------------------------------------- + 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: Stefan Paquay (Eindhoven University of Technology) + Most code stolen from pair_morse_omp.cpp +------------------------------------------------------------------------- */ + +#include +#include "pair_morse_smooth_linear_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; + + +/* ---------------------------------------------------------------------- */ + +PairMorseSmoothLinearOMP::PairMorseSmoothLinearOMP(LAMMPS *lmp) : + PairMorseSmoothLinear(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + + + +/* ---------------------------------------------------------------------- */ + +void PairMorseSmoothLinearOMP::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 PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpartial; + double rsq,r,dr,dexp,factor_lj; + 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; + const int nlocal = atom->nlocal; + const double * _noalias const special_lj = force->special_lj; + double fxtmp,fytmp,fztmp; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + itype = type[i]; + jlist = firstneigh[i]; + 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 < cutsq[itype][jtype]) { + r = sqrt(rsq); + dr = r - r0[itype][jtype]; + dexp = exp(-alpha[itype][jtype] * dr); + + fpartial = morse1[itype][jtype] * (dexp*dexp - dexp) / r; + fpair = factor_lj * ( fpartial - der_at_cutoff[itype][jtype] / r); + + 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 = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - + offset[itype][jtype]; + evdwl += ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype]; + evdwl *= factor_lj; + } + + 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 PairMorseSmoothLinearOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairMorseSmoothLinear::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h new file mode 100644 index 0000000000..e1d21d0988 --- /dev/null +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -0,0 +1,65 @@ +/* -*- 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. + ------------------------------------------------------------------------- + Contributed by Stefan Paquay @ Eindhoven University of Technology + Most code stolen from pair_morse_omp.h +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(morse/smooth/linear/omp,PairMorseSmoothLinearOMP) + +#else + +#ifndef LMP_PAIR_MORSE_SMOOTH_LINEAR_OMP_H +#define LMP_PAIR_MORSE_SMOOTH_LINEAR_OMP_H + +#include "pair_morse_smooth_linear.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairMorseSmoothLinearOMP : public PairMorseSmoothLinear, public ThrOMP { + public: + PairMorseSmoothLinearOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval( int ifrom, int ito, ThrData * const thr ); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/