lammps/src/atom_vec_body.cpp

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   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.
------------------------------------------------------------------------- */

#include "atom_vec_body.h"
#include "style_body.h"    // IWYU pragma: keep

#include "atom.h"
#include "body.h"
#include "domain.h"
#include "error.h"
#include "fix.h"
#include "math_extra.h"
#include "memory.h"
#include "modify.h"
#include "my_pool_chunk.h"

#include <cstring>

using namespace LAMMPS_NS;

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

AtomVecBody::AtomVecBody(LAMMPS *lmp) : AtomVec(lmp)
{
  molecular = Atom::ATOMIC;
  bonus_flag = 1;

  // first 3 sizes do not include values from body itself
  // 1st,2nd body counts are added in process_args() via body style
  // 3rd body count is added in size_restart_bonus()
  // size_data_bonus is not used by Atom class for body style

  size_forward_bonus = 4;
  size_border_bonus = 10;
  size_restart_bonus_one = 10;
  size_data_bonus = 0;

  atom->body_flag = 1;
  atom->rmass_flag = 1;
  atom->angmom_flag = atom->torque_flag = 1;
  atom->radius_flag = 1;

  nlocal_bonus = nghost_bonus = nmax_bonus = 0;
  bonus = nullptr;

  bptr = nullptr;

  if (sizeof(double) == sizeof(int))
    intdoubleratio = 1;
  else if (sizeof(double) == 2 * sizeof(int))
    intdoubleratio = 2;
  else
    error->all(FLERR, "Internal error in atom_style body");

  // strings with peratom variables to include in each AtomVec method
  // strings cannot contain fields in corresponding AtomVec default strings
  // order of fields in a string does not matter
  // except: fields_data_atom & fields_data_vel must match data file

  fields_grow = {"radius", "rmass", "angmom", "torque", "body"};
  fields_copy = {"radius", "rmass", "angmom"};
  fields_comm_vel = {"angmom"};
  fields_reverse = {"torque"};
  fields_border = {"radius", "rmass"};
  fields_border_vel = {"radius", "rmass", "angmom"};
  fields_exchange = {"radius", "rmass", "angmom"};
  fields_restart = {"radius", "rmass", "angmom"};
  fields_create = {"radius", "rmass", "angmom", "body"};
  fields_data_atom = {"id", "type", "body", "rmass", "x"};
  fields_data_vel = {"id", "v", "angmom"};
}

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

AtomVecBody::~AtomVecBody()
{
  int nall = nlocal_bonus + nghost_bonus;
  for (int i = 0; i < nall; i++) {
    icp->put(bonus[i].iindex);
    dcp->put(bonus[i].dindex);
  }
  memory->sfree(bonus);

  delete bptr;
}

/* ----------------------------------------------------------------------
   process additional args
   instantiate Body class
   set size_forward and size_border to max sizes
------------------------------------------------------------------------- */

void AtomVecBody::process_args(int narg, char **arg)
{
  // suppress unused parameter warning dependent on style_body.h

  (void) (arg);

  if (narg < 1) error->all(FLERR, "Invalid atom_style body command");

  if (false) {    // NOLINT
    bptr = nullptr;

#define BODY_CLASS
#define BodyStyle(key, Class)         \
  }                                   \
  else if (strcmp(arg[0], #key) == 0) \
  {                                   \
    bptr = new Class(lmp, narg, arg);
#include "style_body.h"    // IWYU pragma: keep
#undef BodyStyle
#undef BODY_CLASS

  } else
    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp));

  bptr->avec = this;
  icp = bptr->icp;
  dcp = bptr->dcp;

  // max size of forward/border and exchange comm
  // bptr values = max number of additional ivalues/dvalues from Body class

  size_forward_bonus += bptr->size_forward;
  size_border_bonus += bptr->size_border;
  maxexchange = bptr->maxexchange;

  setup_fields();
}

/* ----------------------------------------------------------------------
   set local copies of all grow ptrs used by this class, except defaults
   needed in replicate when 2 atom classes exist and it calls pack_restart()
------------------------------------------------------------------------- */

void AtomVecBody::grow_pointers()
{
  body = atom->body;
  rmass = atom->rmass;
  radius = atom->radius;
  angmom = atom->angmom;
}

/* ----------------------------------------------------------------------
   grow bonus data structure
------------------------------------------------------------------------- */

void AtomVecBody::grow_bonus()
{
  nmax_bonus = grow_nmax_bonus(nmax_bonus);
  if (nmax_bonus < 0) error->one(FLERR, "Per-processor system is too big");

  bonus = (Bonus *) memory->srealloc(bonus, nmax_bonus * sizeof(Bonus), "atom:bonus");
}

/* ----------------------------------------------------------------------
   copy atom I info to atom J
   if delflag and atom J has bonus data, then delete it
------------------------------------------------------------------------- */

void AtomVecBody::copy_bonus(int i, int j, int delflag)
{
  // if deleting atom J via delflag and J has bonus data, then delete it

  if (delflag && body[j] >= 0) {
    int k = body[j];
    icp->put(bonus[k].iindex);
    dcp->put(bonus[k].dindex);
    copy_bonus_all(nlocal_bonus - 1, k);
    nlocal_bonus--;
  }

  // if atom I has bonus data, reset I's bonus.ilocal to loc J
  // do NOT do this if self-copy (I=J) since I's bonus data is already deleted

  if (body[i] >= 0 && i != j) bonus[body[i]].ilocal = j;
  body[j] = body[i];
}

/* ----------------------------------------------------------------------
   copy bonus data from I to J, effectively deleting the J entry
   also reset body that points to I to now point to J
------------------------------------------------------------------------- */

void AtomVecBody::copy_bonus_all(int i, int j)
{
  body[bonus[i].ilocal] = j;
  memcpy(&bonus[j], &bonus[i], sizeof(Bonus));
}

/* ----------------------------------------------------------------------
   clear ghost info in bonus data
   called before ghosts are recommunicated in comm and irregular
------------------------------------------------------------------------- */

void AtomVecBody::clear_bonus()
{
  int nall = nlocal_bonus + nghost_bonus;
  for (int i = nlocal_bonus; i < nall; i++) {
    icp->put(bonus[i].iindex);
    dcp->put(bonus[i].dindex);
  }
  nghost_bonus = 0;

  if (atom->nextra_grow)
    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
      modify->fix[atom->extra_grow[iextra]]->clear_bonus();
}

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

int AtomVecBody::pack_comm_bonus(int n, int *list, double *buf)
{
  int i, j, m;
  double *quat;

  m = 0;
  for (i = 0; i < n; i++) {
    j = list[i];
    if (body[j] >= 0) {
      quat = bonus[body[j]].quat;
      buf[m++] = quat[0];
      buf[m++] = quat[1];
      buf[m++] = quat[2];
      buf[m++] = quat[3];
      m += bptr->pack_comm_body(&bonus[body[j]], &buf[m]);
    }
  }

  return m;
}

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

void AtomVecBody::unpack_comm_bonus(int n, int first, double *buf)
{
  int i, m, last;
  double *quat;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    if (body[i] >= 0) {
      quat = bonus[body[i]].quat;
      quat[0] = buf[m++];
      quat[1] = buf[m++];
      quat[2] = buf[m++];
      quat[3] = buf[m++];
      m += bptr->unpack_comm_body(&bonus[body[i]], &buf[m]);
    }
  }
}

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

int AtomVecBody::pack_border_bonus(int n, int *list, double *buf)
{
  int i, j, m;
  double *quat, *inertia;

  m = 0;
  for (i = 0; i < n; i++) {
    j = list[i];
    if (body[j] < 0)
      buf[m++] = ubuf(0).d;
    else {
      buf[m++] = ubuf(1).d;
      quat = bonus[body[j]].quat;
      inertia = bonus[body[j]].inertia;
      buf[m++] = quat[0];
      buf[m++] = quat[1];
      buf[m++] = quat[2];
      buf[m++] = quat[3];
      buf[m++] = inertia[0];
      buf[m++] = inertia[1];
      buf[m++] = inertia[2];
      buf[m++] = ubuf(bonus[body[j]].ninteger).d;
      buf[m++] = ubuf(bonus[body[j]].ndouble).d;
      m += bptr->pack_border_body(&bonus[body[j]], &buf[m]);
    }
  }

  return m;
}

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

int AtomVecBody::unpack_border_bonus(int n, int first, double *buf)
{
  int i, j, m, last;
  double *quat, *inertia;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    body[i] = (int) ubuf(buf[m++]).i;
    if (body[i] == 0)
      body[i] = -1;
    else {
      j = nlocal_bonus + nghost_bonus;
      if (j == nmax_bonus) grow_bonus();
      quat = bonus[j].quat;
      inertia = bonus[j].inertia;
      quat[0] = buf[m++];
      quat[1] = buf[m++];
      quat[2] = buf[m++];
      quat[3] = buf[m++];
      inertia[0] = buf[m++];
      inertia[1] = buf[m++];
      inertia[2] = buf[m++];
      bonus[j].ninteger = (int) ubuf(buf[m++]).i;
      bonus[j].ndouble = (int) ubuf(buf[m++]).i;
      // corresponding put() calls are in clear_bonus()
      bonus[j].ivalue = icp->get(bonus[j].ninteger, bonus[j].iindex);
      bonus[j].dvalue = dcp->get(bonus[j].ndouble, bonus[j].dindex);
      m += bptr->unpack_border_body(&bonus[j], &buf[m]);
      bonus[j].ilocal = i;
      body[i] = j;
      nghost_bonus++;
    }
  }

  return m;
}

/* ----------------------------------------------------------------------
   pack data for atom I for sending to another proc
   xyz must be 1st 3 values, so comm::exchange() can test on them
------------------------------------------------------------------------- */

int AtomVecBody::pack_exchange_bonus(int i, double *buf)
{
  int m = 0;

  if (body[i] < 0)
    buf[m++] = ubuf(0).d;
  else {
    buf[m++] = ubuf(1).d;
    int j = body[i];
    double *quat = bonus[j].quat;
    double *inertia = bonus[j].inertia;
    buf[m++] = quat[0];
    buf[m++] = quat[1];
    buf[m++] = quat[2];
    buf[m++] = quat[3];
    buf[m++] = inertia[0];
    buf[m++] = inertia[1];
    buf[m++] = inertia[2];
    buf[m++] = ubuf(bonus[j].ninteger).d;
    buf[m++] = ubuf(bonus[j].ndouble).d;
    memcpy(&buf[m], bonus[j].ivalue, bonus[j].ninteger * sizeof(int));
    if (intdoubleratio == 1)
      m += bonus[j].ninteger;
    else
      m += (bonus[j].ninteger + 1) / 2;
    memcpy(&buf[m], bonus[j].dvalue, bonus[j].ndouble * sizeof(double));
    m += bonus[j].ndouble;
  }

  return m;
}

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

int AtomVecBody::unpack_exchange_bonus(int ilocal, double *buf)
{
  int m = 0;

  body[ilocal] = (int) ubuf(buf[m++]).i;
  if (body[ilocal] == 0)
    body[ilocal] = -1;
  else {
    if (nlocal_bonus == nmax_bonus) grow_bonus();
    double *quat = bonus[nlocal_bonus].quat;
    double *inertia = bonus[nlocal_bonus].inertia;
    quat[0] = buf[m++];
    quat[1] = buf[m++];
    quat[2] = buf[m++];
    quat[3] = buf[m++];
    inertia[0] = buf[m++];
    inertia[1] = buf[m++];
    inertia[2] = buf[m++];
    bonus[nlocal_bonus].ninteger = (int) ubuf(buf[m++]).i;
    bonus[nlocal_bonus].ndouble = (int) ubuf(buf[m++]).i;
    // corresponding put() calls are in copy()
    bonus[nlocal_bonus].ivalue = icp->get(bonus[nlocal_bonus].ninteger, bonus[nlocal_bonus].iindex);
    bonus[nlocal_bonus].dvalue = dcp->get(bonus[nlocal_bonus].ndouble, bonus[nlocal_bonus].dindex);
    memcpy(bonus[nlocal_bonus].ivalue, &buf[m], bonus[nlocal_bonus].ninteger * sizeof(int));
    if (intdoubleratio == 1)
      m += bonus[nlocal_bonus].ninteger;
    else
      m += (bonus[nlocal_bonus].ninteger + 1) / 2;
    memcpy(bonus[nlocal_bonus].dvalue, &buf[m], bonus[nlocal_bonus].ndouble * sizeof(double));
    m += bonus[nlocal_bonus].ndouble;

    bonus[nlocal_bonus].ilocal = ilocal;
    body[ilocal] = nlocal_bonus++;
  }

  return m;
}

/* ----------------------------------------------------------------------
   unpack data for one atom from restart file including bonus data
------------------------------------------------------------------------- */

int AtomVecBody::size_restart_bonus()
{
  int i;

  int n = 0;
  int nlocal = atom->nlocal;
  for (i = 0; i < nlocal; i++) {
    if (body[i] >= 0) {
      n += size_restart_bonus_one;
      if (intdoubleratio == 1)
        n += bonus[body[i]].ninteger;
      else
        n += (bonus[body[i]].ninteger + 1) / 2;
      n += bonus[body[i]].ndouble;
    } else
      n++;
  }

  return n;
}

/* ----------------------------------------------------------------------
   pack atom I's data for restart file including extra quantities
   xyz must be 1st 3 values, so that read_restart can test on them
   molecular types may be negative, but write as positive
------------------------------------------------------------------------- */

int AtomVecBody::pack_restart_bonus(int i, double *buf)
{
  int m = 0;

  if (body[i] < 0)
    buf[m++] = ubuf(0).d;
  else {
    buf[m++] = ubuf(1).d;
    int j = body[i];
    double *quat = bonus[j].quat;
    double *inertia = bonus[j].inertia;
    buf[m++] = quat[0];
    buf[m++] = quat[1];
    buf[m++] = quat[2];
    buf[m++] = quat[3];
    buf[m++] = inertia[0];
    buf[m++] = inertia[1];
    buf[m++] = inertia[2];
    buf[m++] = ubuf(bonus[j].ninteger).d;
    buf[m++] = ubuf(bonus[j].ndouble).d;
    memcpy(&buf[m], bonus[j].ivalue, bonus[j].ninteger * sizeof(int));
    if (intdoubleratio == 1)
      m += bonus[j].ninteger;
    else
      m += (bonus[j].ninteger + 1) / 2;
    memcpy(&buf[m], bonus[j].dvalue, bonus[j].ndouble * sizeof(double));
    m += bonus[j].ndouble;
  }

  return m;
}

/* ----------------------------------------------------------------------
   unpack data for one atom from restart file including bonus data
------------------------------------------------------------------------- */

int AtomVecBody::unpack_restart_bonus(int ilocal, double *buf)
{
  int m = 0;

  body[ilocal] = (int) ubuf(buf[m++]).i;
  if (body[ilocal] == 0)
    body[ilocal] = -1;
  else {
    if (nlocal_bonus == nmax_bonus) grow_bonus();
    double *quat = bonus[nlocal_bonus].quat;
    double *inertia = bonus[nlocal_bonus].inertia;
    quat[0] = buf[m++];
    quat[1] = buf[m++];
    quat[2] = buf[m++];
    quat[3] = buf[m++];
    inertia[0] = buf[m++];
    inertia[1] = buf[m++];
    inertia[2] = buf[m++];
    bonus[nlocal_bonus].ninteger = (int) ubuf(buf[m++]).i;
    bonus[nlocal_bonus].ndouble = (int) ubuf(buf[m++]).i;
    bonus[nlocal_bonus].ivalue = icp->get(bonus[nlocal_bonus].ninteger, bonus[nlocal_bonus].iindex);
    bonus[nlocal_bonus].dvalue = dcp->get(bonus[nlocal_bonus].ndouble, bonus[nlocal_bonus].dindex);
    memcpy(bonus[nlocal_bonus].ivalue, &buf[m], bonus[nlocal_bonus].ninteger * sizeof(int));
    if (intdoubleratio == 1)
      m += bonus[nlocal_bonus].ninteger;
    else
      m += (bonus[nlocal_bonus].ninteger + 1) / 2;
    memcpy(bonus[nlocal_bonus].dvalue, &buf[m], bonus[nlocal_bonus].ndouble * sizeof(double));
    m += bonus[nlocal_bonus].ndouble;
    bonus[nlocal_bonus].ilocal = ilocal;
    body[ilocal] = nlocal_bonus++;
  }

  return m;
}

/* ----------------------------------------------------------------------
   create one atom of itype at coord
   set other values to defaults
------------------------------------------------------------------------- */

void AtomVecBody::create_atom_post(int ilocal)
{
  radius[ilocal] = 0.5;
  rmass[ilocal] = 1.0;
  body[ilocal] = -1;
}

/* ----------------------------------------------------------------------
   modify what AtomVec::data_atom() just unpacked
   or initialize other atom quantities
------------------------------------------------------------------------- */

void AtomVecBody::data_atom_post(int ilocal)
{
  body_flag = body[ilocal];
  if (body_flag == 0)
    body_flag = -1;
  else if (body_flag == 1)
    body_flag = 0;
  else
    error->one(FLERR, "Invalid body flag in Atoms section of data file");
  body[ilocal] = body_flag;

  if (rmass[ilocal] <= 0.0) error->one(FLERR, "Invalid density in Atoms section of data file");

  radius[ilocal] = 0.5;
  angmom[ilocal][0] = 0.0;
  angmom[ilocal][1] = 0.0;
  angmom[ilocal][2] = 0.0;
}

/* ----------------------------------------------------------------------
   unpack one body from Bodies section of data file
------------------------------------------------------------------------- */

void AtomVecBody::data_body(int m, int ninteger, int ndouble, int *ivalues, double *dvalues)
{
  if (body[m]) error->one(FLERR, "Assigning body parameters to non-body atom");
  if (nlocal_bonus == nmax_bonus) grow_bonus();
  bonus[nlocal_bonus].ilocal = m;
  bptr->data_body(nlocal_bonus, ninteger, ndouble, ivalues, dvalues);
  body[m] = nlocal_bonus++;
}

/* ----------------------------------------------------------------------
   return # of bytes of allocated memory
------------------------------------------------------------------------- */

double AtomVecBody::memory_usage_bonus()
{
  double bytes = 0;
  bytes += (double) nmax_bonus * sizeof(Bonus);
  bytes += icp->size() + dcp->size();

  int nall = nlocal_bonus + nghost_bonus;
  for (int i = 0; i < nall; i++) {
    if (body[i] >= 0) {
      bytes += (double) bonus[body[i]].ninteger * sizeof(int);
      bytes += (double) bonus[body[i]].ndouble * sizeof(double);
    }
  }

  return bytes;
}

/* ----------------------------------------------------------------------
   modify values for AtomVec::pack_data() to pack
------------------------------------------------------------------------- */

void AtomVecBody::pack_data_pre(int ilocal)
{
  body_flag = body[ilocal];

  if (body_flag < 0)
    body[ilocal] = 0;
  else
    body[ilocal] = 1;
}

/* ----------------------------------------------------------------------
   unmodify values packed by AtomVec::pack_data()
------------------------------------------------------------------------- */

void AtomVecBody::pack_data_post(int ilocal)
{
  body[ilocal] = body_flag;
}

/* ----------------------------------------------------------------------
   pack bonus body info for writing to data file
   if buf is nullptr, just return buffer size
------------------------------------------------------------------------- */

int AtomVecBody::pack_data_bonus(double *buf, int /*flag*/)
{
  int i;

  tagint *tag = atom->tag;
  int nlocal = atom->nlocal;

  int m = 0;
  for (i = 0; i < nlocal; i++) {
    if (body[i] < 0) continue;
    int n = bptr->pack_data_body(tag[i], body[i], buf);
    m += n;
    if (buf) buf += n;
  }

  return m;
}

/* ----------------------------------------------------------------------
   write bonus body info to data file
------------------------------------------------------------------------- */

void AtomVecBody::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
{
  int i = 0;
  while (i < n) { i += bptr->write_data_body(fp, &buf[i]); }
}

/* ----------------------------------------------------------------------
   convert read_data file info from general to restricted triclinic
   parent class operates on data from Velocities section of data file
   child class operates on body quaternion
------------------------------------------------------------------------- */

void AtomVecBody::read_data_general_to_restricted(int nlocal_previous, int nlocal)
{
  int j;

  AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);

  // quat_g2r = quat that rotates from general to restricted triclinic
  // quat_new = body quat converted to restricted triclinic

  double quat_g2r[4],quat_new[4];
  MathExtra::mat_to_quat(domain->rotate_g2r,quat_g2r);

  for (int i = nlocal_previous; i < nlocal; i++) {
    if (body[i] < 0) continue;
    j = body[i];
    MathExtra::quatquat(quat_g2r,bonus[j].quat,quat_new);
    bonus[j].quat[0] = quat_new[0];
    bonus[j].quat[1] = quat_new[1];
    bonus[j].quat[2] = quat_new[2];
    bonus[j].quat[3] = quat_new[3];
  }
}

/* ----------------------------------------------------------------------
   convert info output by write_data from restricted to general triclinic
   parent class operates on x and data from Velocities section of data file
   child class operates on body quaternion
------------------------------------------------------------------------- */

void AtomVecBody::write_data_restricted_to_general()
{
  AtomVec::write_data_restricted_to_general();

  memory->create(quat_hold,nlocal_bonus,4,"atomvec:quat_hold");

  for (int i = 0; i < nlocal_bonus; i++)
    memcpy(quat_hold[i],bonus[i].quat,4*sizeof(double));

  // quat_r2g = quat that rotates from restricted to general triclinic
  // quat_new = ellipsoid quat converted to general triclinic

  double quat_r2g[4],quat_new[4];
  MathExtra::mat_to_quat(domain->rotate_r2g,quat_r2g);

  for (int i = 0; i < nlocal_bonus; i++) {
    MathExtra::quatquat(quat_r2g,bonus[i].quat,quat_new);
    bonus[i].quat[0] = quat_new[0];
    bonus[i].quat[1] = quat_new[1];
    bonus[i].quat[2] = quat_new[2];
    bonus[i].quat[3] = quat_new[3];
  }
}

/* ----------------------------------------------------------------------
   restore info output by write_data to restricted triclinic
   original data is in "hold" arrays
   parent class operates on x and data from Velocities section of data file
   child class operates on body quaternion
------------------------------------------------------------------------- */

void AtomVecBody::write_data_restore_restricted()
{
  AtomVec::write_data_restore_restricted();

  for (int i = 0; i < nlocal_bonus; i++)
    memcpy(bonus[i].quat,quat_hold[i],4*sizeof(double));

  memory->destroy(quat_hold);
  quat_hold = nullptr;
}

/* ----------------------------------------------------------------------
   body computes its size based on ivalues/dvalues and returns it
------------------------------------------------------------------------- */

double AtomVecBody::radius_body(int ninteger, int ndouble, int *ivalues, double *dvalues)
{
  return bptr->radius_body(ninteger, ndouble, ivalues, dvalues);
}

/* ----------------------------------------------------------------------
   reset quat orientation for atom M to quat_external
   called by Atom:add_molecule_atom()
------------------------------------------------------------------------- */

void AtomVecBody::set_quat(int m, double *quat_external)
{
  if (body[m] < 0) error->one(FLERR, "Assigning quat to non-body atom");
  double *quat = bonus[body[m]].quat;
  quat[0] = quat_external[0];
  quat[1] = quat_external[1];
  quat[2] = quat_external[2];
  quat[3] = quat_external[3];
}

/* ----------------------------------------------------------------------
   debug method for sanity checking of own/bonus data pointers
------------------------------------------------------------------------- */

/*
void AtomVecBody::check(int flag)
{
  for (int i = 0; i < atom->nlocal; i++) {
    if (body[i] >= 0 && body[i] >= nlocal_bonus) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD AAA");
    }
  }
  for (int i = atom->nlocal; i < atom->nlocal+atom->nghost; i++) {
    if (body[i] >= 0 &&
        (body[i] < nlocal_bonus ||
         body[i] >= nlocal_bonus+nghost_bonus)) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD BBB");
    }
  }
  for (int i = 0; i < nlocal_bonus; i++) {
    if (bonus[i].ilocal < 0 || bonus[i].ilocal >= atom->nlocal) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD CCC");
    }
  }
  for (int i = 0; i < nlocal_bonus; i++) {
    if (body[bonus[i].ilocal] != i) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD DDD");
    }
  }
  for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
    if (bonus[i].ilocal < atom->nlocal ||
        bonus[i].ilocal >= atom->nlocal+atom->nghost) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD EEE");
    }
  }
  for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
    if (body[bonus[i].ilocal] != i) {
      printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
      errorx->one(FLERR,"BAD FFF");
    }
  }
}
*/