remove diverged fix wall/gran/omp

style_ntopo.h

# other auto-generated files

lmpinstalledpkgs.h

# removed on 15 March 2019

fix_wall_gran_omp.h

fix_wall_gran_omp.cpp

# renamed on 25 September 2018

compute_smd_triangle_mesh_vertices.h

compute_smd_triangle_mesh_vertices.cpp

/* ----------------------------------------------------------------------

   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)

------------------------------------------------------------------------- */

#include <cmath>

#include "fix_wall_gran_omp.h"

#include "atom.h"

#include "memory.h"

#include "neighbor.h"

#include "update.h"

using namespace LAMMPS_NS;

using namespace FixConst;

enum{XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION};    // XYZ PLANE need to be 0,1,2

enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,BONDED_HISTORY};

#define BIG 1.0e20

/* ---------------------------------------------------------------------- */

FixWallGranOMP::FixWallGranOMP(LAMMPS *lmp, int narg, char **arg) :

  FixWallGran(lmp, narg, arg) { }

/* ---------------------------------------------------------------------- */

void FixWallGranOMP::post_force(int vflag)

{

  double vwall[3];

  // if just reneighbored:

  // update rigid body masses for owned atoms if using FixRigid

  //   body[i] = which body atom I is in, -1 if none

  //   mass_body = mass of each rigid body

  if (neighbor->ago == 0 && fix_rigid) {

    int tmp;

    const int * const body = (const int * const) fix_rigid->extract("body",tmp);

    double *mass_body = (double *) fix_rigid->extract("masstotal",tmp);

    if (atom->nmax > nmax) {

      memory->destroy(mass_rigid);

      nmax = atom->nmax;

      memory->create(mass_rigid,nmax,"wall/gran:mass_rigid");

    }

    const int nlocal = atom->nlocal;

    for (int i = 0; i < nlocal; i++) {

      if (body[i] >= 0) mass_rigid[i] = mass_body[body[i]];

      else mass_rigid[i] = 0.0;

    }

  }

  // set position of wall to initial settings and velocity to 0.0

  // if wiggle or shear, set wall position and velocity accordingly

  double wlo = lo;

  double whi = hi;

  vwall[0] = vwall[1] = vwall[2] = 0.0;

  if (wiggle) {

    double arg = omega * (update->ntimestep - time_origin) * dt;

    if (wallstyle == axis) {

      wlo = lo + amplitude - amplitude*cos(arg);

      whi = hi + amplitude - amplitude*cos(arg);

    }

    vwall[axis] = amplitude*omega*sin(arg);

  } else if (wshear) vwall[axis] = vshear;

  // loop over all my atoms

  // rsq = distance from wall

  // dx,dy,dz = signed distance from wall

  // for rotating cylinder, reset vwall based on particle position

  // skip atom if not close enough to wall

  //   if wall was set to NULL, it's skipped since lo/hi are infinity

  // compute force and torque on atom if close enough to wall

  //   via wall potential matched to pair potential

  // set shear if pair potential stores history

  double * const * const x = atom->x;

  double * const * const v = atom->v;

  double * const * const f = atom->f;

  double * const * const omega = atom->omega;

  double * const * const torque = atom->torque;

  double * const radius = atom->radius;

  double * const rmass = atom->rmass;

  const int * const mask = atom->mask;

  const int nlocal = atom->nlocal;

  shearupdate = (update->setupflag) ? 0 : 1;

  int i;

#if defined(_OPENMP)

#pragma omp parallel for private(i) default(none) firstprivate(vwall,wlo,whi)

#endif

  for (i = 0; i < nlocal; i++) {

    if (mask[i] & groupbit) {

      double dx,dy,dz,del1,del2,delxy,delr,rsq;

      double rwall = 0.0;

      dx = dy = dz = 0.0;

      if (wallstyle == XPLANE) {

        del1 = x[i][0] - wlo;

        del2 = whi - x[i][0];

        if (del1 < del2) dx = del1;

        else dx = -del2;

      } else if (wallstyle == YPLANE) {

        del1 = x[i][1] - wlo;

        del2 = whi - x[i][1];

        if (del1 < del2) dy = del1;

        else dy = -del2;

      } else if (wallstyle == ZPLANE) {

        del1 = x[i][2] - wlo;

        del2 = whi - x[i][2];

        if (del1 < del2) dz = del1;

        else dz = -del2;

      } else if (wallstyle == ZCYLINDER) {

        delxy = sqrt(x[i][0]*x[i][0] + x[i][1]*x[i][1]);

        delr = cylradius - delxy;

        if (delr > radius[i]) {

          dz = cylradius;

          rwall = 0.0;

        } else {

          dx = -delr/delxy * x[i][0];

          dy = -delr/delxy * x[i][1];

          rwall = (delxy < cylradius) ? -2*cylradius : 2*cylradius;

          if (wshear && axis != 2) {

            vwall[0] += vshear * x[i][1]/delxy;

            vwall[1] += -vshear * x[i][0]/delxy;

            vwall[2] = 0.0;

          }

        }

      }

      rsq = dx*dx + dy*dy + dz*dz;

      if (rsq > radius[i]*radius[i]) {

        if (history)

          for (int j = 0; j < sheardim; j++)

            shearone[i][j] = 0.0;

      } else {

        // meff = effective mass of sphere

        // if I is part of rigid body, use body mass

        double meff = rmass[i];

        if (fix_rigid && mass_rigid[i] > 0.0) meff = mass_rigid[i];

        // invoke sphere/wall interaction

        if (pairstyle == HOOKE)

          hooke(rsq,dx,dy,dz,vwall,v[i],f[i],

                omega[i],torque[i],radius[i],meff);

        else if (pairstyle == HOOKE_HISTORY)

          hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i],

                        omega[i],torque[i],radius[i],meff,shearone[i]);

        else if (pairstyle == HERTZ_HISTORY)

          hertz_history(rsq,dx,dy,dz,vwall,rwall,v[i],f[i],

                        omega[i],torque[i],radius[i],meff,shearone[i]);

        else if (pairstyle == BONDED_HISTORY)

          bonded_history(rsq,dx,dy,dz,vwall,rwall,v[i],f[i],

                         omega[i],torque[i],radius[i],meff,shearone[i]);

      }

    }

  }

}

/* ---------------------------------------------------------------------- */

void FixWallGranOMP::post_force_respa(int vflag, int ilevel, int iloop)

{

  if (ilevel == nlevels_respa-1) post_force(vflag);

}

/* -*- 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.

------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(wall/gran/omp,FixWallGranOMP)

#else

#ifndef LMP_FIX_WALL_GRAN_OMP_H

#define LMP_FIX_WALL_GRAN_OMP_H

#include "fix_wall_gran.h"

namespace LAMMPS_NS {

class FixWallGranOMP : public FixWallGran {

 public:

  FixWallGranOMP(class LAMMPS *, int, char **);

  virtual void post_force(int);

  virtual void post_force_respa(int, int, int);

};

}

#endif

#endif