forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8192 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
824e0d321c
commit
022c83b95f
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/* ----------------------------------------------------------------------
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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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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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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 "math.h"
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#include "improper_cossq_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "neighbor.h"
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#include "domain.h"
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#include "force.h"
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#include "update.h"
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#include "error.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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#define TOLERANCE 0.05
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#define SMALL 0.001
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/* ---------------------------------------------------------------------- */
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ImproperCossqOMP::ImproperCossqOMP(class LAMMPS *lmp)
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: ImproperCossq(lmp), ThrOMP(lmp,THR_IMPROPER)
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{
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suffix_flag |= Suffix::OMP;
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}
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/* ---------------------------------------------------------------------- */
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void ImproperCossqOMP::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 = 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 = neighbor->nimproperlist;
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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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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_bond) 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_bond) 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_bond) 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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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_BOND>
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void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
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{
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int i1,i2,i3,i4,n,type;
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double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
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double eimproper,f1[3],f2[3],f3[3],f4[3];
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double rjisq, rji, rlksq, rlk, cosphi, angfac;
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double cjiji, clkji, clklk, cfact1, cfact2, cfact3;
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eimproper = 0.0;
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const double * const * const x = atom->x;
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double * const * const f = thr->get_f();
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const int * const * const improperlist = neighbor->improperlist;
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const int nlocal = atom->nlocal;
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for (n = nfrom; n < nto; n++) {
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i1 = improperlist[n][0];
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i2 = improperlist[n][1];
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i3 = improperlist[n][2];
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i4 = improperlist[n][3];
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type = improperlist[n][4];
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/* separation vector between i1 and i2, (i2-i1) */
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vb1x = x[i2][0] - x[i1][0];
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vb1y = x[i2][1] - x[i1][1];
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vb1z = x[i2][2] - x[i1][2];
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domain->minimum_image(vb1x,vb1y,vb1z);
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rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
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rji = sqrt(rjisq);
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/* separation vector between i2 and i3 (i3-i2) */
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vb2x = x[i3][0] - x[i2][0];
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vb2y = x[i3][1] - x[i2][1];
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vb2z = x[i3][2] - x[i2][2];
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domain->minimum_image(vb2x,vb2y,vb2z);
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/* separation vector between i3 and i4, (i4-i3) */
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vb3x = x[i4][0] - x[i3][0];
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vb3y = x[i4][1] - x[i3][1];
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vb3z = x[i4][2] - x[i3][2];
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domain->minimum_image(vb3x,vb3y,vb3z);
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rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
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rlk = sqrt(rlksq);
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cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
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/* Check that cos(phi) is in the correct limits. */
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if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
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int me = comm->me;
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if (screen) {
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char str[128];
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sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " %d %d %d %d",
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me,thr->get_tid(),update->ntimestep,
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atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
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error->warning(FLERR,str,0);
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fprintf(screen," 1st atom: %d %g %g %g\n",
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me,x[i1][0],x[i1][1],x[i1][2]);
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fprintf(screen," 2nd atom: %d %g %g %g\n",
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me,x[i2][0],x[i2][1],x[i2][2]);
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fprintf(screen," 3rd atom: %d %g %g %g\n",
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me,x[i3][0],x[i3][1],x[i3][2]);
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fprintf(screen," 4th atom: %d %g %g %g\n",
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me,x[i4][0],x[i4][1],x[i4][2]);
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}
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/* Apply corrections to round-off errors. */
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if (cosphi > 1.0) cosphi -= SMALL;
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if (cosphi < -1.0) cosphi += SMALL;
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/* Calculate the angle: */
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double torangle = acos(cosphi);
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cosphi = cos(torangle - chi[type]);
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if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi;
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/*
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printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
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printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
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printf("The cosine of the angle: %-1.16e.\n", cosphi);
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printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
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*/
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/* Work out forces. */
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angfac = - k[type] * cosphi;
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cjiji = rjisq;
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clklk = rlksq;
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/*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
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clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
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/*CFACT1 = CLKLK * CJIJI
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CFACT1 = SQRT(CFACT1)
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CFACT1 = ANGFAC / CFACT1*/
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cfact1 = angfac / sqrt(clklk * cjiji);
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/*CFACT2 = CLKJI / CLKLK*/
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cfact2 = clkji / clklk;
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/*CFACT3 = CLKJI / CJIJI*/
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cfact3 = clkji / cjiji;
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/*FIX = -RXLK + CFACT3 * RXJI
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FIY = -RYLK + CFACT3 * RYJI
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FIZ = -RZLK + CFACT3 * RZJI*/
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f1[0] = - vb3x + cfact3 * vb1x;
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f1[1] = - vb3y + cfact3 * vb1y;
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f1[2] = - vb3z + cfact3 * vb1z;
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/*FJX = -FIX
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FJY = -FIY
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FJZ = -FIZ*/
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f2[0] = - f1[0];
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f2[1] = - f1[1];
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f2[2] = - f1[2];
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/*FKX = CFACT2 * RXLK - RXJI
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FKY = CFACT2 * RYLK - RYJI
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FKZ = CFACT2 * RZLK - RZJI*/
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f3[0] = cfact2 * vb3x - vb1x;
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f3[1] = cfact2 * vb3y - vb1y;
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f3[2] = cfact2 * vb3z - vb1z;
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/*FLX = -FKX
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FLY = -FKY
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FLZ = -FKZ*/
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f4[0] = - f3[0];
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f4[1] = - f3[1];
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f4[2] = - f3[2];
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/*FIX = FIX * CFACT1
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FIY = FIY * CFACT1
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FIZ = FIZ * CFACT1*/
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f1[0] *= cfact1;
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f1[1] *= cfact1;
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f1[2] *= cfact1;
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/*FJX = FJX * CFACT1
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FJY = FJY * CFACT1
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FJZ = FJZ * CFACT1*/
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f2[0] *= cfact1;
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f2[1] *= cfact1;
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f2[2] *= cfact1;
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/*FKX = FKX * CFACT1
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FKY = FKY * CFACT1
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FKZ = FKZ * CFACT1*/
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f3[0] *= cfact1;
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f3[1] *= cfact1;
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f3[2] *= cfact1;
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/*FLX = FLX * CFACT1
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FLY = FLY * CFACT1
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FLZ = FLZ * CFACT1*/
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f4[0] *= cfact1;
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f4[1] *= cfact1;
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f4[2] *= cfact1;
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/* Apply force to each of 4 atoms */
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if (NEWTON_BOND || i1 < nlocal) {
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f[i1][0] += f1[0];
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f[i1][1] += f1[1];
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f[i1][2] += f1[2];
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}
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if (NEWTON_BOND || i2 < nlocal) {
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f[i2][0] += f2[0];
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f[i2][1] += f2[1];
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f[i2][2] += f2[2];
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}
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if (NEWTON_BOND || i3 < nlocal) {
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f[i3][0] += f3[0];
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f[i3][1] += f3[1];
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f[i3][2] += f3[2];
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}
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if (NEWTON_BOND || i4 < nlocal) {
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f[i4][0] += f4[0];
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f[i4][1] += f4[1];
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f[i4][2] += f4[2];
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}
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if (EVFLAG)
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ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
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-vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
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}
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}
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}
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@ -0,0 +1,46 @@
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/* -*- 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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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
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|
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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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#ifdef IMPROPER_CLASS
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ImproperStyle(cossq/omp,ImproperCossqOMP)
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#else
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#ifndef LMP_IMPROPER_COSSQ_OMP_H
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#define LMP_IMPROPER_COSSQ_OMP_H
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#include "improper_cossq.h"
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#include "thr_omp.h"
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namespace LAMMPS_NS {
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class ImproperCossqOMP : public ImproperCossq, public ThrOMP {
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public:
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ImproperCossqOMP(class LAMMPS *lmp);
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virtual void compute(int, int);
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private:
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template <int EVFLAG, int EFLAG, int NEWTON_BOND>
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void eval(int ifrom, int ito, ThrData * const thr);
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};
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}
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#endif
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#endif
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@ -0,0 +1,266 @@
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/* ----------------------------------------------------------------------
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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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Copyright (2003) Sandia Corporation. Under the terms of Contract
|
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
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certain rights in this software. 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 "math.h"
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#include "improper_ring_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "neighbor.h"
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#include "domain.h"
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#include "force.h"
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#include "update.h"
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#include "error.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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#define TOLERANCE 0.05
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#define SMALL 0.001
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/* ---------------------------------------------------------------------- */
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ImproperRingOMP::ImproperRingOMP(class LAMMPS *lmp)
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: ImproperRing(lmp), ThrOMP(lmp,THR_IMPROPER)
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{
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suffix_flag |= Suffix::OMP;
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}
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/* ---------------------------------------------------------------------- */
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void ImproperRingOMP::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 = 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 = neighbor->nimproperlist;
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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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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_bond) 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_bond) 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_bond) 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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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_BOND>
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void ImproperRingOMP::eval(int nfrom, int nto, ThrData * const thr)
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{
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/* Be careful!: "chi" is the equilibrium angle in radians. */
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int i1,i2,i3,i4,n,type;
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double eimproper;
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/* Compatibility variables. */
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double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
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double f1[3], f3[3], f4[3];
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/* Actual computation variables. */
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int at1[3], at2[3], at3[3], icomb;
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double bvec1x[3], bvec1y[3], bvec1z[3],
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bvec2x[3], bvec2y[3], bvec2z[3],
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bvec1n[3], bvec2n[3], bend_angle[3];
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double angle_summer, angfac, cfact1, cfact2, cfact3;
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double cjiji, ckjji, ckjkj, fix, fiy, fiz, fjx, fjy, fjz, fkx, fky, fkz;
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eimproper = 0.0;
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const double * const * const x = atom->x;
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double * const * const f = thr->get_f();
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||||
const int * const * const improperlist = neighbor->improperlist;
|
||||
const int nlocal = atom->nlocal;
|
||||
|
||||
/* A description of the potential can be found in
|
||||
Macromolecules 35, pp. 1463-1472 (2002). */
|
||||
for (n = nfrom; n < nto; n++) {
|
||||
/* Take the ids of the atoms contributing to the improper potential. */
|
||||
i1 = improperlist[n][0]; /* Atom "1" of Figure 1 from the above reference.*/
|
||||
i2 = improperlist[n][1]; /* Atom "2" ... */
|
||||
i3 = improperlist[n][2]; /* Atom "3" ... */
|
||||
i4 = improperlist[n][3]; /* Atom "9" ... */
|
||||
type = improperlist[n][4];
|
||||
|
||||
/* Calculate the necessary variables for LAMMPS implementation.
|
||||
if (evflag) ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
|
||||
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
|
||||
Although, they are irrelevant to the calculation of the potential, we keep
|
||||
them for maximal compatibility. */
|
||||
vb1x = x[i1][0] - x[i2][0]; vb1y = x[i1][1] - x[i2][1]; vb1z = x[i1][2] - x[i2][2];
|
||||
domain->minimum_image(vb1x,vb1y,vb1z);
|
||||
|
||||
vb2x = x[i3][0] - x[i2][0]; vb2y = x[i3][1] - x[i2][1]; vb2z = x[i3][2] - x[i2][2];
|
||||
domain->minimum_image(vb2x,vb2y,vb2z);
|
||||
|
||||
vb3x = x[i4][0] - x[i3][0]; vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2];
|
||||
domain->minimum_image(vb3x,vb3y,vb3z);
|
||||
|
||||
|
||||
/* Pass the atom tags to form the necessary combinations. */
|
||||
at1[0] = i1; at2[0] = i2; at3[0] = i4; /* ids: 1-2-9 */
|
||||
at1[1] = i1; at2[1] = i2; at3[1] = i3; /* ids: 1-2-3 */
|
||||
at1[2] = i4; at2[2] = i2; at3[2] = i3; /* ids: 9-2-3 */
|
||||
|
||||
|
||||
/* Initialize the sum of the angles differences. */
|
||||
angle_summer = 0.0;
|
||||
/* Take a loop over the three angles, defined by each triad: */
|
||||
for (icomb = 0; icomb < 3; icomb ++) {
|
||||
|
||||
/* Bond vector connecting the first and the second atom. */
|
||||
bvec1x[icomb] = x[at2[icomb]][0] - x[at1[icomb]][0];
|
||||
bvec1y[icomb] = x[at2[icomb]][1] - x[at1[icomb]][1];
|
||||
bvec1z[icomb] = x[at2[icomb]][2] - x[at1[icomb]][2];
|
||||
domain -> minimum_image(bvec1x[icomb], bvec1y[icomb], bvec1z[icomb]);
|
||||
/* also calculate the norm of the vector: */
|
||||
bvec1n[icomb] = sqrt( bvec1x[icomb]*bvec1x[icomb]
|
||||
+ bvec1y[icomb]*bvec1y[icomb]
|
||||
+ bvec1z[icomb]*bvec1z[icomb]);
|
||||
/* Bond vector connecting the second and the third atom. */
|
||||
bvec2x[icomb] = x[at3[icomb]][0] - x[at2[icomb]][0];
|
||||
bvec2y[icomb] = x[at3[icomb]][1] - x[at2[icomb]][1];
|
||||
bvec2z[icomb] = x[at3[icomb]][2] - x[at2[icomb]][2];
|
||||
domain -> minimum_image(bvec2x[icomb], bvec2y[icomb], bvec2z[icomb]);
|
||||
/* also calculate the norm of the vector: */
|
||||
bvec2n[icomb] = sqrt( bvec2x[icomb]*bvec2x[icomb]
|
||||
+ bvec2y[icomb]*bvec2y[icomb]
|
||||
+ bvec2z[icomb]*bvec2z[icomb]);
|
||||
|
||||
/* Calculate the bending angle of the atom triad: */
|
||||
bend_angle[icomb] = ( bvec2x[icomb]*bvec1x[icomb]
|
||||
+ bvec2y[icomb]*bvec1y[icomb]
|
||||
+ bvec2z[icomb]*bvec1z[icomb]);
|
||||
bend_angle[icomb] /= (bvec1n[icomb] * bvec2n[icomb]);
|
||||
if (bend_angle[icomb] > 1.0) bend_angle[icomb] -= SMALL;
|
||||
if (bend_angle[icomb] < -1.0) bend_angle[icomb] += SMALL;
|
||||
|
||||
/* Append the current angle to the sum of angle differences. */
|
||||
angle_summer += (bend_angle[icomb] - chi[type]);
|
||||
}
|
||||
if (EFLAG) eimproper = (1.0/6.0) *k[type] * pow(angle_summer,6);
|
||||
/*
|
||||
printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
|
||||
// printf("The coordinates of the first: %f, %f, %f.\n", x[i1][0], x[i1][1], x[i1][2]);
|
||||
// printf("The coordinates of the second: %f, %f, %f.\n", x[i2][0], x[i2][1], x[i2][2]);
|
||||
// printf("The coordinates of the third: %f, %f, %f.\n", x[i3][0], x[i3][1], x[i3][2]);
|
||||
// printf("The coordinates of the fourth: %f, %f, %f.\n", x[i4][0], x[i4][1], x[i4][2]);
|
||||
printf("The angles are: %f / %f / %f equilibrium: %f.\n", bend_angle[0], bend_angle[1], bend_angle[2],chi[type]);
|
||||
printf("The energy of the improper: %f with prefactor %f.\n", eimproper,(1.0/6.0)*k[type]);
|
||||
printf("The sum of the angles: %f.\n", angle_summer);
|
||||
*/
|
||||
|
||||
/* Force calculation acting on all atoms.
|
||||
Calculate the derivatives of the potential. */
|
||||
angfac = k[type] * pow(angle_summer,5);
|
||||
|
||||
f1[0] = 0.0; f1[1] = 0.0; f1[2] = 0.0;
|
||||
f3[0] = 0.0; f3[1] = 0.0; f3[2] = 0.0;
|
||||
f4[0] = 0.0; f4[1] = 0.0; f4[2] = 0.0;
|
||||
|
||||
/* Take a loop over the three angles, defined by each triad: */
|
||||
for (icomb = 0; icomb < 3; icomb ++)
|
||||
{
|
||||
/* Calculate the squares of the distances. */
|
||||
cjiji = bvec1n[icomb] * bvec1n[icomb]; ckjkj = bvec2n[icomb] * bvec2n[icomb];
|
||||
|
||||
ckjji = bvec2x[icomb] * bvec1x[icomb]
|
||||
+ bvec2y[icomb] * bvec1y[icomb]
|
||||
+ bvec2z[icomb] * bvec1z[icomb] ;
|
||||
|
||||
cfact1 = angfac / (sqrt(ckjkj * cjiji));
|
||||
cfact2 = ckjji / ckjkj;
|
||||
cfact3 = ckjji / cjiji;
|
||||
|
||||
/* Calculate the force acted on the thrid atom of the angle. */
|
||||
fkx = cfact2 * bvec2x[icomb] - bvec1x[icomb];
|
||||
fky = cfact2 * bvec2y[icomb] - bvec1y[icomb];
|
||||
fkz = cfact2 * bvec2z[icomb] - bvec1z[icomb];
|
||||
|
||||
/* Calculate the force acted on the first atom of the angle. */
|
||||
fix = bvec2x[icomb] - cfact3 * bvec1x[icomb];
|
||||
fiy = bvec2y[icomb] - cfact3 * bvec1y[icomb];
|
||||
fiz = bvec2z[icomb] - cfact3 * bvec1z[icomb];
|
||||
|
||||
/* Finally, calculate the force acted on the middle atom of the angle.*/
|
||||
fjx = - fix - fkx; fjy = - fiy - fky; fjz = - fiz - fkz;
|
||||
|
||||
/* Consider the appropriate scaling of the forces: */
|
||||
fix *= cfact1; fiy *= cfact1; fiz *= cfact1;
|
||||
fjx *= cfact1; fjy *= cfact1; fjz *= cfact1;
|
||||
fkx *= cfact1; fky *= cfact1; fkz *= cfact1;
|
||||
|
||||
if (at1[icomb] == i1) {f1[0] += fix; f1[1] += fiy; f1[2] += fiz;}
|
||||
else if (at2[icomb] == i1) {f1[0] += fjx; f1[1] += fjy; f1[2] += fjz;}
|
||||
else if (at3[icomb] == i1) {f1[0] += fkx; f1[1] += fky; f1[2] += fkz;}
|
||||
|
||||
if (at1[icomb] == i3) {f3[0] += fix; f3[1] += fiy; f3[2] += fiz;}
|
||||
else if (at2[icomb] == i3) {f3[0] += fjx; f3[1] += fjy; f3[2] += fjz;}
|
||||
else if (at3[icomb] == i3) {f3[0] += fkx; f3[1] += fky; f3[2] += fkz;}
|
||||
|
||||
if (at1[icomb] == i4) {f4[0] += fix; f4[1] += fiy; f4[2] += fiz;}
|
||||
else if (at2[icomb] == i4) {f4[0] += fjx; f4[1] += fjy; f4[2] += fjz;}
|
||||
else if (at3[icomb] == i4) {f4[0] += fkx; f4[1] += fky; f4[2] += fkz;}
|
||||
|
||||
|
||||
/* Store the contribution to the global arrays: */
|
||||
/* Take the id of the atom from the at1[icomb] element, i1 = at1[icomb]. */
|
||||
if (NEWTON_BOND || at1[icomb] < nlocal) {
|
||||
f[at1[icomb]][0] += fix;
|
||||
f[at1[icomb]][1] += fiy;
|
||||
f[at1[icomb]][2] += fiz;
|
||||
}
|
||||
/* Take the id of the atom from the at2[icomb] element, i2 = at2[icomb]. */
|
||||
if (NEWTON_BOND || at2[icomb] < nlocal) {
|
||||
f[at2[icomb]][0] += fjx;
|
||||
f[at2[icomb]][1] += fjy;
|
||||
f[at2[icomb]][2] += fjz;
|
||||
}
|
||||
/* Take the id of the atom from the at3[icomb] element, i3 = at3[icomb]. */
|
||||
if (NEWTON_BOND || at3[icomb] < nlocal) {
|
||||
f[at3[icomb]][0] += fkx;
|
||||
f[at3[icomb]][1] += fky;
|
||||
f[at3[icomb]][2] += fkz;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
if (EVFLAG)
|
||||
ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
|
||||
vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
/* -*- 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 IMPROPER_CLASS
|
||||
|
||||
ImproperStyle(ring/omp,ImproperRingOMP)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_IMPROPER_RING_OMP_H
|
||||
#define LMP_IMPROPER_RING_OMP_H
|
||||
|
||||
#include "improper_ring.h"
|
||||
#include "thr_omp.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ImproperRingOMP : public ImproperRing, public ThrOMP {
|
||||
|
||||
public:
|
||||
ImproperRingOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
void eval(int ifrom, int ito, ThrData * const thr);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
Loading…
Reference in New Issue