257 lines
6.5 KiB
C++
257 lines
6.5 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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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 "dihedral_fourier_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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/* ---------------------------------------------------------------------- */
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DihedralFourierOMP::DihedralFourierOMP(class LAMMPS *lmp)
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: DihedralFourier(lmp), ThrOMP(lmp,THR_DIHEDRAL)
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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 DihedralFourierOMP::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->ndihedrallist;
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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 DihedralFourierOMP::eval(int nfrom, int nto, ThrData * const thr)
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{
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int i1,i2,i3,i4,i,j,m,n,type;
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double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
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double edihedral,f1[3],f2[3],f3[3],f4[3];
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double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,rginv,ra2inv,rb2inv,rabinv;
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double df,df1_,ddf1_,fg,hg,fga,hgb,gaa,gbb;
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double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz;
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double c,s,p_,sx2,sy2,sz2;
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edihedral = 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 dihedrallist = (int5_t *) neighbor->dihedrallist[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 = dihedrallist[n].a;
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i2 = dihedrallist[n].b;
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i3 = dihedrallist[n].c;
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i4 = dihedrallist[n].d;
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type = dihedrallist[n].t;
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// 1st bond
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vb1x = x[i1].x - x[i2].x;
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vb1y = x[i1].y - x[i2].y;
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vb1z = x[i1].z - x[i2].z;
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// 2nd bond
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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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vb2xm = -vb2x;
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vb2ym = -vb2y;
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vb2zm = -vb2z;
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// 3rd bond
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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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ax = vb1y*vb2zm - vb1z*vb2ym;
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ay = vb1z*vb2xm - vb1x*vb2zm;
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az = vb1x*vb2ym - vb1y*vb2xm;
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bx = vb3y*vb2zm - vb3z*vb2ym;
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by = vb3z*vb2xm - vb3x*vb2zm;
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bz = vb3x*vb2ym - vb3y*vb2xm;
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rasq = ax*ax + ay*ay + az*az;
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rbsq = bx*bx + by*by + bz*bz;
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rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
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rg = sqrt(rgsq);
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rginv = ra2inv = rb2inv = 0.0;
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if (rg > 0) rginv = 1.0/rg;
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if (rasq > 0) ra2inv = 1.0/rasq;
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if (rbsq > 0) rb2inv = 1.0/rbsq;
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rabinv = sqrt(ra2inv*rb2inv);
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c = (ax*bx + ay*by + az*bz)*rabinv;
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s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
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// error check
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if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
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problem(FLERR, i1, i2, i3, i4);
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if (c > 1.0) c = 1.0;
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if (c < -1.0) c = -1.0;
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// force and energy
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// p = sum(i=1,nterms) k_i*(1+cos(n_i*phi-d_i)
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// dp = dp / dphi
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edihedral = 0.0;
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df = 0.0;
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for (j=0; j<nterms[type]; j++) {
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m = multiplicity[type][j];
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p_ = 1.0;
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ddf1_ = df1_ = 0.0;
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for (i = 0; i < m; i++) {
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ddf1_ = p_*c - df1_*s;
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df1_ = p_*s + df1_*c;
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p_ = ddf1_;
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}
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p_ = p_*cos_shift[type][j] + df1_*sin_shift[type][j];
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df1_ = df1_*cos_shift[type][j] - ddf1_*sin_shift[type][j];
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df1_ *= -m;
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p_ += 1.0;
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if (m == 0) {
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p_ = 1.0 + cos_shift[type][j];
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df1_ = 0.0;
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}
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if (EFLAG) edihedral += k[type][j] * p_;
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df += (-k[type][j] * df1_);
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}
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fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm;
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hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm;
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fga = fg*ra2inv*rginv;
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hgb = hg*rb2inv*rginv;
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gaa = -ra2inv*rg;
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gbb = rb2inv*rg;
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dtfx = gaa*ax;
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dtfy = gaa*ay;
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dtfz = gaa*az;
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dtgx = fga*ax - hgb*bx;
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dtgy = fga*ay - hgb*by;
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dtgz = fga*az - hgb*bz;
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dthx = gbb*bx;
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dthy = gbb*by;
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dthz = gbb*bz;
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sx2 = df*dtgx;
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sy2 = df*dtgy;
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sz2 = df*dtgz;
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f1[0] = df*dtfx;
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f1[1] = df*dtfy;
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f1[2] = df*dtfz;
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f2[0] = sx2 - f1[0];
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f2[1] = sy2 - f1[1];
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f2[2] = sz2 - f1[2];
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f4[0] = df*dthx;
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f4[1] = df*dthy;
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f4[2] = df*dthz;
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f3[0] = -sx2 - f4[0];
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f3[1] = -sy2 - f4[1];
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f3[2] = -sz2 - f4[2];
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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,edihedral,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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