251 lines
6.9 KiB
C++
251 lines
6.9 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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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 "improper_cossq_omp.h"
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#include "atom.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include <cmath>
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#include "omp_compat.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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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 = neighbor->nimproperlist;
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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, cvatom, thr);
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if (inum > 0) {
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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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}
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thr->timer(Timer::BOND);
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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 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 int5_t * _noalias const improperlist = (int5_t *) neighbor->improperlist[0];
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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].a;
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i2 = improperlist[n].b;
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i3 = improperlist[n].c;
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i4 = improperlist[n].d;
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type = improperlist[n].t;
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/* separation vector between i1 and i2, (i2-i1) */
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vb1x = x[i2].x - x[i1].x;
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vb1y = x[i2].y - x[i1].y;
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vb1z = x[i2].z - x[i1].z;
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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].x - x[i2].x;
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vb2y = x[i3].y - x[i2].y;
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vb2z = x[i3].z - x[i2].z;
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/* separation vector between i3 and i4, (i4-i3) */
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vb3x = x[i4].x - x[i3].x;
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vb3y = x[i4].y - x[i3].y;
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vb3z = x[i4].z - x[i3].z;
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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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problem(FLERR, i1, i2, i3, i4);
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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].x += f1[0];
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f[i1].y += f1[1];
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f[i1].z += f1[2];
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}
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if (NEWTON_BOND || i2 < nlocal) {
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f[i2].x += f2[0];
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f[i2].y += f2[1];
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f[i2].z += f2[2];
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}
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if (NEWTON_BOND || i3 < nlocal) {
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f[i3].x += f3[0];
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f[i3].y += f3[1];
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f[i3].z += f3[2];
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}
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if (NEWTON_BOND || i4 < nlocal) {
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f[i4].x += f4[0];
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f[i4].y += f4[1];
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f[i4].z += 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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