forked from lijiext/lammps
231 lines
6.2 KiB
C++
231 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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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 "angle_sdk_omp.h"
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#include "atom.h"
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#include "neighbor.h"
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#include "domain.h"
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#include "comm.h"
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#include "force.h"
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#include "math_const.h"
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#include <math.h>
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#include "lj_sdk_common.h"
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#include "suffix.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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using namespace LJSDKParms;
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#define SMALL 0.001
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/* ---------------------------------------------------------------------- */
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AngleSDKOMP::AngleSDKOMP(class LAMMPS *lmp)
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: AngleSDK(lmp), ThrOMP(lmp,THR_ANGLE)
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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 AngleSDKOMP::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->nanglelist;
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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 AngleSDKOMP::eval(int nfrom, int nto, ThrData * const thr)
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{
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int i1,i2,i3,n,type;
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double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3;
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double eangle,f1[3],f3[3],e13,f13;
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double dtheta,tk;
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double rsq1,rsq2,rsq3,r1,r2,c,s,a,a11,a12,a22;
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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 anglelist = neighbor->anglelist;
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const int nlocal = atom->nlocal;
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for (n = nfrom; n < nto; n++) {
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i1 = anglelist[n][0];
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i2 = anglelist[n][1];
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i3 = anglelist[n][2];
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type = anglelist[n][3];
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// 1st bond
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delx1 = x[i1][0] - x[i2][0];
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dely1 = x[i1][1] - x[i2][1];
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delz1 = x[i1][2] - x[i2][2];
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rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
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r1 = sqrt(rsq1);
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// 2nd bond
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delx2 = x[i3][0] - x[i2][0];
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dely2 = x[i3][1] - x[i2][1];
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delz2 = x[i3][2] - x[i2][2];
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rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
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r2 = sqrt(rsq2);
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// angle (cos and sin)
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c = delx1*delx2 + dely1*dely2 + delz1*delz2;
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c /= r1*r2;
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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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s = sqrt(1.0 - c*c);
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if (s < SMALL) s = SMALL;
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s = 1.0/s;
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// 1-3 LJ interaction.
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// we only want to use the repulsive part,
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// and it can be scaled (or off).
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// so this has to be done here and not in the
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// general non-bonded code.
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f13 = e13 = delx3 = dely3 = delz3 = 0.0;
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if (repflag) {
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delx3 = x[i1][0] - x[i3][0];
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dely3 = x[i1][1] - x[i3][1];
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delz3 = x[i1][2] - x[i3][2];
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rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
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const int type1 = atom->type[i1];
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const int type3 = atom->type[i3];
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if (rsq3 < rminsq[type1][type3]) {
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const int ljt = lj_type[type1][type3];
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const double r2inv = 1.0/rsq3;
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if (ljt == LJ12_4) {
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const double r4inv=r2inv*r2inv;
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f13 = r4inv*(lj1[type1][type3]*r4inv*r4inv - lj2[type1][type3]);
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if (EFLAG) e13 = r4inv*(lj3[type1][type3]*r4inv*r4inv - lj4[type1][type3]);
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} else if (ljt == LJ9_6) {
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const double r3inv = r2inv*sqrt(r2inv);
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const double r6inv = r3inv*r3inv;
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f13 = r6inv*(lj1[type1][type3]*r3inv - lj2[type1][type3]);
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if (EFLAG) e13 = r6inv*(lj3[type1][type3]*r3inv - lj4[type1][type3]);
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} else if (ljt == LJ12_6) {
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const double r6inv = r2inv*r2inv*r2inv;
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f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
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if (EFLAG) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
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}
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// make sure energy is 0.0 at the cutoff.
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if (EFLAG) e13 -= emin[type1][type3];
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f13 *= r2inv;
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}
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}
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// force & energy
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dtheta = acos(c) - theta0[type];
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tk = k[type] * dtheta;
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if (EFLAG) eangle = tk*dtheta;
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a = -2.0 * tk * s;
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a11 = a*c / rsq1;
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a12 = -a / (r1*r2);
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a22 = a*c / rsq2;
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f1[0] = a11*delx1 + a12*delx2;
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f1[1] = a11*dely1 + a12*dely2;
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f1[2] = a11*delz1 + a12*delz2;
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f3[0] = a22*delx2 + a12*delx1;
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f3[1] = a22*dely2 + a12*dely1;
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f3[2] = a22*delz2 + a12*delz1;
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// apply force to each of the 3 atoms
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if (NEWTON_BOND || i1 < nlocal) {
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f[i1][0] += f1[0] + f13*delx3;
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f[i1][1] += f1[1] + f13*dely3;
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f[i1][2] += f1[2] + f13*delz3;
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}
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if (NEWTON_BOND || i2 < nlocal) {
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f[i2][0] -= f1[0] + f3[0];
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f[i2][1] -= f1[1] + f3[1];
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f[i2][2] -= f1[2] + f3[2];
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}
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if (NEWTON_BOND || i3 < nlocal) {
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f[i3][0] += f3[0] - f13*delx3;
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f[i3][1] += f3[1] - f13*dely3;
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f[i3][2] += f3[2] - f13*delz3;
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}
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if (EVFLAG) {
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ev_tally_thr(this,i1,i2,i3,nlocal,NEWTON_BOND,eangle,f1,f3,
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delx1,dely1,delz1,delx2,dely2,delz2,thr);
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if (repflag) ev_tally13_thr(this,i1,i3,nlocal,NEWTON_BOND,
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e13,f13,delx3,dely3,delz3,thr);
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}
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}
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}
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