219 lines
6.2 KiB
C++
219 lines
6.2 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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This software is distributed under 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: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include "pair_resquared_omp.h"
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#include "math_extra.h"
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#include "atom.h"
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#include "comm.h"
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#include "atom_vec_ellipsoid.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairRESquaredOMP::PairRESquaredOMP(LAMMPS *lmp) :
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PairRESquared(lmp), ThrOMP(lmp, THR_PAIR)
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{
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suffix_flag |= Suffix::OMP;
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respa_enable = 0;
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}
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/* ---------------------------------------------------------------------- */
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void PairRESquaredOMP::compute(int eflag, int vflag)
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{
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if (eflag || vflag) {
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ev_setup(eflag,vflag);
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} else evflag = vflag_fdotr = 0;
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const int nall = atom->nlocal + atom->nghost;
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const int nthreads = comm->nthreads;
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const int inum = list->inum;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(eflag,vflag)
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#endif
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{
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int ifrom, ito, tid;
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loop_setup_thr(ifrom, ito, tid, inum, nthreads);
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ThrData *thr = fix->get_thr(tid);
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thr->timer(Timer::START);
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ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
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else eval<1,1,0>(ifrom, ito, thr);
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} else {
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if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
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else eval<1,0,0>(ifrom, ito, thr);
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}
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} else {
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if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
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else eval<0,0,0>(ifrom, ito, thr);
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}
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thr->timer(Timer::PAIR);
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reduce_thr(this, eflag, vflag, thr);
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} // end of omp parallel region
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}
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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void PairRESquaredOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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int i,j,ii,jj,jnum,itype,jtype;
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double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
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double fforce[3],ttor[3],rtor[3],r12[3];
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int *ilist,*jlist,*numneigh,**firstneigh;
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RE2Vars wi,wj;
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const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
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dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
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dbl3_t * _noalias const tor = (dbl3_t *) thr->get_torque()[0];
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const int * _noalias const type = atom->type;
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const int nlocal = atom->nlocal;
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const double * _noalias const special_lj = force->special_lj;
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double fxtmp,fytmp,fztmp,t1tmp,t2tmp,t3tmp;
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evdwl = 0.0;
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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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// loop over neighbors of my atoms
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for (ii = iifrom; ii < iito; ++ii) {
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i = ilist[ii];
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itype = type[i];
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fxtmp=fytmp=fztmp=t1tmp=t2tmp=t3tmp=0.0;
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// not a LJ sphere
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if (lshape[itype] != 0.0) precompute_i(i,wi);
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_lj = special_lj[sbmask(j)];
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j &= NEIGHMASK;
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// r12 = center to center vector
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r12[0] = x[j].x-x[i].x;
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r12[1] = x[j].y-x[i].y;
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r12[2] = x[j].z-x[i].z;
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rsq = MathExtra::dot3(r12,r12);
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jtype = type[j];
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// compute if less than cutoff
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if (rsq < cutsq[itype][jtype]) {
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fforce[0] = fforce[1] = fforce[2] = 0.0;
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switch (form[itype][jtype]) {
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case SPHERE_SPHERE:
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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forcelj *= -r2inv;
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if (EFLAG) one_eng =
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r6inv*(r6inv*lj3[itype][jtype]-lj4[itype][jtype]) -
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offset[itype][jtype];
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fforce[0] = r12[0]*forcelj;
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fforce[1] = r12[1]*forcelj;
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fforce[2] = r12[2]*forcelj;
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break;
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case SPHERE_ELLIPSE:
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precompute_i(j,wj);
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if (NEWTON_PAIR || j < nlocal) {
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one_eng = resquared_lj(j,i,wj,r12,rsq,fforce,rtor,true);
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tor[j].x += rtor[0]*factor_lj;
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tor[j].y += rtor[1]*factor_lj;
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tor[j].z += rtor[2]*factor_lj;
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} else
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one_eng = resquared_lj(j,i,wj,r12,rsq,fforce,rtor,false);
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break;
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case ELLIPSE_SPHERE:
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one_eng = resquared_lj(i,j,wi,r12,rsq,fforce,ttor,true);
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t1tmp += ttor[0]*factor_lj;
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t2tmp += ttor[1]*factor_lj;
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t3tmp += ttor[2]*factor_lj;
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break;
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default:
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precompute_i(j,wj);
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one_eng = resquared_analytic(i,j,wi,wj,r12,rsq,fforce,ttor,rtor);
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t1tmp += ttor[0]*factor_lj;
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t2tmp += ttor[1]*factor_lj;
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t3tmp += ttor[2]*factor_lj;
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if (NEWTON_PAIR || j < nlocal) {
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tor[j].x += rtor[0]*factor_lj;
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tor[j].y += rtor[1]*factor_lj;
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tor[j].z += rtor[2]*factor_lj;
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}
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break;
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}
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fforce[0] *= factor_lj;
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fforce[1] *= factor_lj;
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fforce[2] *= factor_lj;
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fxtmp += fforce[0];
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fytmp += fforce[1];
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fztmp += fforce[2];
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if (NEWTON_PAIR || j < nlocal) {
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f[j].x -= fforce[0];
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f[j].y -= fforce[1];
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f[j].z -= fforce[2];
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}
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if (EFLAG) evdwl = factor_lj*one_eng;
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if (EVFLAG) ev_tally_xyz_thr(this,i,j,nlocal,NEWTON_PAIR,
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evdwl,0.0,fforce[0],fforce[1],fforce[2],
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-r12[0],-r12[1],-r12[2],thr);
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}
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}
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f[i].x += fxtmp;
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f[i].y += fytmp;
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f[i].z += fztmp;
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tor[i].x += t1tmp;
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tor[i].y += t2tmp;
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tor[i].z += t3tmp;
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairRESquaredOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairRESquared::memory_usage();
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return bytes;
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}
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