232 lines
6.7 KiB
C++
232 lines
6.7 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 "pair_colloid_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "math_special.h"
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#include "neigh_list.h"
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#include "suffix.h"
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#include <cmath>
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#include "omp_compat.h"
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using namespace LAMMPS_NS;
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using namespace MathSpecial;
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/* ---------------------------------------------------------------------- */
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PairColloidOMP::PairColloidOMP(LAMMPS *lmp) :
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PairColloid(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 PairColloidOMP::compute(int eflag, int vflag)
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{
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ev_init(eflag,vflag);
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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 LMP_DEFAULT_NONE LMP_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, nullptr, 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 PairColloidOMP::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 xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r,r2inv,r6inv,forcelj,factor_lj;
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double c1,c2,fR,dUR,dUA,K[9],h[4],g[4];
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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const auto * _noalias const x = (dbl3_t *) atom->x[0];
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auto * _noalias const f = (dbl3_t *) thr->get_f()[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 int tid = thr->get_tid();
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const double * _noalias const special_lj = force->special_lj;
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double fxtmp,fytmp,fztmp;
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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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xtmp = x[i].x;
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ytmp = x[i].y;
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ztmp = x[i].z;
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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fxtmp=fytmp=fztmp=0.0;
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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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delx = xtmp - x[j].x;
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dely = ytmp - x[j].y;
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delz = ztmp - x[j].z;
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq >= cutsq[itype][jtype]) continue;
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switch(form[itype][jtype]) {
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case SMALL_SMALL:
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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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fpair = factor_lj*forcelj*r2inv;
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if (EFLAG)
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evdwl = r6inv*(r6inv*lj3[itype][jtype]-lj4[itype][jtype]) -
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offset[itype][jtype];
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break;
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case SMALL_LARGE:
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c2 = a2[itype][jtype];
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K[1] = c2*c2;
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K[2] = rsq;
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K[0] = K[1] - rsq;
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K[4] = rsq*rsq;
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K[3] = K[1] - K[2];
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K[3] *= K[3]*K[3];
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K[6] = K[3]*K[3];
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fR = sigma3[itype][jtype]*a12[itype][jtype]*c2*K[1]/K[3];
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fpair = 4.0/15.0*fR*factor_lj *
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(2.0*(K[1]+K[2]) * (K[1]*(5.0*K[1]+22.0*K[2])+5.0*K[4]) *
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sigma6[itype][jtype]/K[6]-5.0) / K[0];
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if (EFLAG)
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evdwl = 2.0/9.0*fR *
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(1.0-(K[1]*(K[1]*(K[1]/3.0+3.0*K[2])+4.2*K[4])+K[2]*K[4]) *
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sigma6[itype][jtype]/K[6]) - offset[itype][jtype];
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if (check_error_thr((rsq <= K[1]),tid,FLERR,
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"Overlapping small/large in pair colloid"))
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return;
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break;
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case LARGE_LARGE:
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r = sqrt(rsq);
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c1 = a1[itype][jtype];
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c2 = a2[itype][jtype];
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K[0] = c1*c2;
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K[1] = c1+c2;
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K[2] = c1-c2;
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K[3] = K[1]+r;
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K[4] = K[1]-r;
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K[5] = K[2]+r;
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K[6] = K[2]-r;
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K[7] = 1.0/(K[3]*K[4]);
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K[8] = 1.0/(K[5]*K[6]);
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g[0] = powint(K[3],-7);
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g[1] = powint(K[4],-7);
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g[2] = powint(K[5],-7);
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g[3] = powint(K[6],-7);
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h[0] = ((K[3]+5.0*K[1])*K[3]+30.0*K[0])*g[0];
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h[1] = ((K[4]+5.0*K[1])*K[4]+30.0*K[0])*g[1];
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h[2] = ((K[5]+5.0*K[2])*K[5]-30.0*K[0])*g[2];
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h[3] = ((K[6]+5.0*K[2])*K[6]-30.0*K[0])*g[3];
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g[0] *= 42.0*K[0]/K[3]+6.0*K[1]+K[3];
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g[1] *= 42.0*K[0]/K[4]+6.0*K[1]+K[4];
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g[2] *= -42.0*K[0]/K[5]+6.0*K[2]+K[5];
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g[3] *= -42.0*K[0]/K[6]+6.0*K[2]+K[6];
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fR = a12[itype][jtype]*sigma6[itype][jtype]/r/37800.0;
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evdwl = fR * (h[0]-h[1]-h[2]+h[3]);
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dUR = evdwl/r + 5.0*fR*(g[0]+g[1]-g[2]-g[3]);
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dUA = -a12[itype][jtype]/3.0*r*((2.0*K[0]*K[7]+1.0)*K[7] +
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(2.0*K[0]*K[8]-1.0)*K[8]);
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fpair = factor_lj * (dUR+dUA)/r;
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if (EFLAG)
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evdwl += a12[itype][jtype]/6.0 *
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(2.0*K[0]*(K[7]+K[8])-log(K[8]/K[7])) - offset[itype][jtype];
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if (r <= K[1]) error->one(FLERR,"Overlapping large/large in pair colloid");
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break;
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}
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if (EFLAG) evdwl *= factor_lj;
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fxtmp += delx*fpair;
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fytmp += dely*fpair;
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fztmp += delz*fpair;
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if (NEWTON_PAIR || j < nlocal) {
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f[j].x -= delx*fpair;
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f[j].y -= dely*fpair;
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f[j].z -= delz*fpair;
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}
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if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
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evdwl,0.0,fpair,delx,dely,delz,thr);
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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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}
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}
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/* ---------------------------------------------------------------------- */
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double PairColloidOMP::memory_usage()
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{
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double bytes = memory_usage_thr();
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bytes += PairColloid::memory_usage();
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return bytes;
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}
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