@@ -667,13 +667,16 @@ double Comm::get_comm_cutoff()
 
   // always take the larger of max neighbor list and user specified cutoff
 
-  maxcommcutoff = MAX(cutghostuser,neighbor->cutneighmax);
+  if (force->pair)
+    maxcommcutoff = MAX(neighbor->cutneighmax,force->pair->cutforce+neighbor->skin);
+
+  maxcommcutoff = MAX(maxcommcutoff,cutghostuser);
 
   // use cutoff estimate from bond length only if no user specified
   // cutoff was given and no pair style present. Otherwise print a
   // warning, if the estimated bond based cutoff is larger than what
   // is currently used.
-  
+
   if (!force->pair && (cutghostuser == 0.0)) {
     maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
   } else {
/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#include "comm.h"
#include <mpi.h>
#include <cstdlib>
#include <cstring>
#include "universe.h"
#include "atom.h"
#include "atom_vec.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "modify.h"
#include "neighbor.h"
#include "fix.h"
#include "compute.h"
#include "domain.h"
#include "output.h"
#include "dump.h"
#include "group.h"
#include "procmap.h"
#include "irregular.h"
#include "accelerator_kokkos.h"
#include "memory.h"
#include "error.h"

#ifdef _OPENMP
#include <omp.h>
#endif

using namespace LAMMPS_NS;

#define BUFEXTRA 1024

enum{ONELEVEL,TWOLEVEL,NUMA,CUSTOM};
enum{CART,CARTREORDER,XYZ};

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

Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
{
  MPI_Comm_rank(world,&me);
  MPI_Comm_size(world,&nprocs);

  mode = 0;
  bordergroup = 0;
  cutghostuser = 0.0;
  cutusermulti = NULL;
  ghost_velocity = 0;

  user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
  coregrid[0] = coregrid[1] = coregrid[2] = 1;
  gridflag = ONELEVEL;
  mapflag = CART;
  customfile = NULL;
  outfile = NULL;
  recv_from_partition = send_to_partition = -1;
  otherflag = 0;

  maxexchange = maxexchange_atom = maxexchange_fix = 0;
  maxexchange_fix_dynamic = 0;
  bufextra = BUFEXTRA;

  grid2proc = NULL;
  xsplit = ysplit = zsplit = NULL;
  rcbnew = 0;

  // use of OpenMP threads
  // query OpenMP for number of threads/process set by user at run-time
  // if the OMP_NUM_THREADS environment variable is not set, we default
  // to using 1 thread. This follows the principle of the least surprise,
  // while practically all OpenMP implementations violate it by using
  // as many threads as there are (virtual) CPU cores by default.

  nthreads = 1;
#ifdef _OPENMP
  if (lmp->kokkos) {
    nthreads = lmp->kokkos->nthreads * lmp->kokkos->numa;
  } else if (getenv("OMP_NUM_THREADS") == NULL) {
    nthreads = 1;
    if (me == 0)
      error->message(FLERR,"OMP_NUM_THREADS environment is not set. "
                           "Defaulting to 1 thread.");
  } else {
    nthreads = omp_get_max_threads();
  }

  // enforce consistent number of threads across all MPI tasks

  MPI_Bcast(&nthreads,1,MPI_INT,0,world);
  if (!lmp->kokkos) omp_set_num_threads(nthreads);

  if (me == 0) {
    if (screen)
      fprintf(screen,"  using %d OpenMP thread(s) per MPI task\n",nthreads);
    if (logfile)
      fprintf(logfile,"  using %d OpenMP thread(s) per MPI task\n",nthreads);
  }
#endif

}

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

Comm::~Comm()
{
  memory->destroy(grid2proc);
  memory->destroy(xsplit);
  memory->destroy(ysplit);
  memory->destroy(zsplit);
  memory->destroy(cutusermulti);
  delete [] customfile;
  delete [] outfile;
}

/* ----------------------------------------------------------------------
   deep copy of arrays from old Comm class to new one
   all public/protected vectors/arrays in parent Comm class must be copied
   called from alternate constructor of child classes
   when new comm style is created from Input
------------------------------------------------------------------------- */

void Comm::copy_arrays(Comm *oldcomm)
{
  if (oldcomm->grid2proc) {
    memory->create(grid2proc,procgrid[0],procgrid[1],procgrid[2],
                   "comm:grid2proc");
    memcpy(&grid2proc[0][0][0],&oldcomm->grid2proc[0][0][0],
           (procgrid[0]*procgrid[1]*procgrid[2])*sizeof(int));

    memory->create(xsplit,procgrid[0]+1,"comm:xsplit");
    memory->create(ysplit,procgrid[1]+1,"comm:ysplit");
    memory->create(zsplit,procgrid[2]+1,"comm:zsplit");
    memcpy(xsplit,oldcomm->xsplit,(procgrid[0]+1)*sizeof(double));
    memcpy(ysplit,oldcomm->ysplit,(procgrid[1]+1)*sizeof(double));
    memcpy(zsplit,oldcomm->zsplit,(procgrid[2]+1)*sizeof(double));
  }

  if (oldcomm->cutusermulti) {
    memory->create(cutusermulti,atom->ntypes+1,"comm:cutusermulti");
    memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1);
  }

  if (customfile) {
    int n = strlen(oldcomm->customfile) + 1;
    customfile = new char[n];
    strcpy(customfile,oldcomm->customfile);
  }
  if (outfile) {
    int n = strlen(oldcomm->outfile) + 1;
    outfile = new char[n];
    strcpy(outfile,oldcomm->outfile);
  }
}

/* ----------------------------------------------------------------------
   common to all Comm styles
------------------------------------------------------------------------- */

void Comm::init()
{
  triclinic = domain->triclinic;
  map_style = atom->map_style;

  // check warn if any proc's subbox is smaller than neigh skin
  //   since may lead to lost atoms in exchange()
  // really should check every exchange() in case box size is shrinking
  //   but seems overkill to do that (fix balance does perform this check)

  domain->subbox_too_small_check(neighbor->skin);

  // comm_only = 1 if only x,f are exchanged in forward/reverse comm
  // comm_x_only = 0 if ghost_velocity since velocities are added

  comm_x_only = atom->avec->comm_x_only;
  comm_f_only = atom->avec->comm_f_only;
  if (ghost_velocity) comm_x_only = 0;

  // set per-atom sizes for forward/reverse/border comm
  // augment by velocity and fix quantities if needed

  size_forward = atom->avec->size_forward;
  size_reverse = atom->avec->size_reverse;
  size_border = atom->avec->size_border;

  if (ghost_velocity) size_forward += atom->avec->size_velocity;
  if (ghost_velocity) size_border += atom->avec->size_velocity;

  for (int i = 0; i < modify->nfix; i++)
    size_border += modify->fix[i]->comm_border;

  // per-atom limits for communication
  // maxexchange = max # of datums in exchange comm, set in exchange()
  // maxforward = # of datums in largest forward comm
  // maxreverse = # of datums in largest reverse comm
  // query pair,fix,compute,dump for their requirements
  // pair style can force reverse comm even if newton off

  maxforward = MAX(size_forward,size_border);
  maxreverse = size_reverse;

  if (force->pair) maxforward = MAX(maxforward,force->pair->comm_forward);
  if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse);

  for (int i = 0; i < modify->nfix; i++) {
    maxforward = MAX(maxforward,modify->fix[i]->comm_forward);
    maxreverse = MAX(maxreverse,modify->fix[i]->comm_reverse);
  }

  for (int i = 0; i < modify->ncompute; i++) {
    maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
    maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
  }

  for (int i = 0; i < output->ndump; i++) {
    maxforward = MAX(maxforward,output->dump[i]->comm_forward);
    maxreverse = MAX(maxreverse,output->dump[i]->comm_reverse);
  }

  if (force->newton == 0) maxreverse = 0;
  if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse_off);

  // maxexchange_atom = size of an exchanged atom, set by AtomVec
  //   only needs to be set if size > BUFEXTRA
  // maxexchange_fix_dynamic = 1 if any fix sets its maxexchange dynamically

  maxexchange_atom = atom->avec->maxexchange;

  int nfix = modify->nfix;
  Fix **fix = modify->fix;

  maxexchange_fix_dynamic = 0;
  for (int i = 0; i < nfix; i++)
    if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
}

/* ----------------------------------------------------------------------
   set maxexchange based on AtomVec and fixes
------------------------------------------------------------------------- */

void Comm::init_exchange()
{
  int nfix = modify->nfix;
  Fix **fix = modify->fix;

  int onefix;
  maxexchange_fix = 0;
  for (int i = 0; i < nfix; i++) {
    onefix = fix[i]->maxexchange;
    maxexchange_fix = MAX(maxexchange_fix,onefix);
  }

  maxexchange = maxexchange_atom + maxexchange_fix;
  bufextra = maxexchange + BUFEXTRA;
}

/* ----------------------------------------------------------------------
   modify communication params
   invoked from input script by comm_modify command
------------------------------------------------------------------------- */

void Comm::modify_params(int narg, char **arg)
{
  if (narg < 1) error->all(FLERR,"Illegal comm_modify command");

  int iarg = 0;
  while (iarg < narg) {
    if (strcmp(arg[iarg],"mode") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
      if (strcmp(arg[iarg+1],"single") == 0) {
        // need to reset cutghostuser when switching comm mode
        if (mode == Comm::MULTI) cutghostuser = 0.0;
        memory->destroy(cutusermulti);
        cutusermulti = NULL;
        mode = Comm::SINGLE;
      } else if (strcmp(arg[iarg+1],"multi") == 0) {
        // need to reset cutghostuser when switching comm mode
        if (mode == Comm::SINGLE) cutghostuser = 0.0;
        mode = Comm::MULTI;
      } else error->all(FLERR,"Illegal comm_modify command");
      iarg += 2;
    } else if (strcmp(arg[iarg],"group") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
      bordergroup = group->find(arg[iarg+1]);
      if (bordergroup < 0)
        error->all(FLERR,"Invalid group in comm_modify command");
      if (bordergroup && (atom->firstgroupname == NULL ||
                          strcmp(arg[iarg+1],atom->firstgroupname) != 0))
        error->all(FLERR,"Comm_modify group != atom_modify first group");
      iarg += 2;
    } else if (strcmp(arg[iarg],"cutoff") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
      if (mode == Comm::MULTI)
        error->all(FLERR,
                   "Use cutoff/multi keyword to set cutoff in multi mode");
      cutghostuser = force->numeric(FLERR,arg[iarg+1]);
      if (cutghostuser < 0.0)
        error->all(FLERR,"Invalid cutoff in comm_modify command");
      iarg += 2;
    } else if (strcmp(arg[iarg],"cutoff/multi") == 0) {
      int i,nlo,nhi;
      double cut;
      if (mode == Comm::SINGLE)
        error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
      if (domain->box_exist == 0)
        error->all(FLERR,
                   "Cannot set cutoff/multi before simulation box is defined");
      const int ntypes = atom->ntypes;
      if (iarg+3 > narg)
        error->all(FLERR,"Illegal comm_modify command");
      if (cutusermulti == NULL) {
        memory->create(cutusermulti,ntypes+1,"comm:cutusermulti");
        for (i=0; i < ntypes+1; ++i)
          cutusermulti[i] = -1.0;
      }
      force->bounds(FLERR,arg[iarg+1],ntypes,nlo,nhi,1);
      cut = force->numeric(FLERR,arg[iarg+2]);
      cutghostuser = MAX(cutghostuser,cut);
      if (cut < 0.0)
        error->all(FLERR,"Invalid cutoff in comm_modify command");
      for (i=nlo; i<=nhi; ++i)
        cutusermulti[i] = cut;
      iarg += 3;
    } else if (strcmp(arg[iarg],"vel") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
      if (strcmp(arg[iarg+1],"yes") == 0) ghost_velocity = 1;
      else if (strcmp(arg[iarg+1],"no") == 0) ghost_velocity = 0;
      else error->all(FLERR,"Illegal comm_modify command");
      iarg += 2;
    } else error->all(FLERR,"Illegal comm_modify command");
  }
}

/* ----------------------------------------------------------------------
   set dimensions for 3d grid of processors, and associated flags
   invoked from input script by processors command
------------------------------------------------------------------------- */

void Comm::set_processors(int narg, char **arg)
{
  if (narg < 3) error->all(FLERR,"Illegal processors command");

  if (strcmp(arg[0],"*") == 0) user_procgrid[0] = 0;
  else user_procgrid[0] = force->inumeric(FLERR,arg[0]);
  if (strcmp(arg[1],"*") == 0) user_procgrid[1] = 0;
  else user_procgrid[1] = force->inumeric(FLERR,arg[1]);
  if (strcmp(arg[2],"*") == 0) user_procgrid[2] = 0;
  else user_procgrid[2] = force->inumeric(FLERR,arg[2]);

  if (user_procgrid[0] < 0 || user_procgrid[1] < 0 || user_procgrid[2] < 0)
    error->all(FLERR,"Illegal processors command");

  int p = user_procgrid[0]*user_procgrid[1]*user_procgrid[2];
  if (p && p != nprocs)
    error->all(FLERR,"Specified processors != physical processors");

  int iarg = 3;
  while (iarg < narg) {
    if (strcmp(arg[iarg],"grid") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal processors command");

      if (strcmp(arg[iarg+1],"onelevel") == 0) {
        gridflag = ONELEVEL;

      } else if (strcmp(arg[iarg+1],"twolevel") == 0) {
        if (iarg+6 > narg) error->all(FLERR,"Illegal processors command");
        gridflag = TWOLEVEL;

        ncores = force->inumeric(FLERR,arg[iarg+2]);
        if (strcmp(arg[iarg+3],"*") == 0) user_coregrid[0] = 0;
        else user_coregrid[0] = force->inumeric(FLERR,arg[iarg+3]);
        if (strcmp(arg[iarg+4],"*") == 0) user_coregrid[1] = 0;
        else user_coregrid[1] = force->inumeric(FLERR,arg[iarg+4]);
        if (strcmp(arg[iarg+5],"*") == 0) user_coregrid[2] = 0;
        else user_coregrid[2] = force->inumeric(FLERR,arg[iarg+5]);

        if (ncores <= 0 || user_coregrid[0] < 0 ||
            user_coregrid[1] < 0 || user_coregrid[2] < 0)
          error->all(FLERR,"Illegal processors command");
        iarg += 4;

      } else if (strcmp(arg[iarg+1],"numa") == 0) {
        gridflag = NUMA;

      } else if (strcmp(arg[iarg+1],"custom") == 0) {
        if (iarg+3 > narg) error->all(FLERR,"Illegal processors command");
        gridflag = CUSTOM;
        delete [] customfile;
        int n = strlen(arg[iarg+2]) + 1;
        customfile = new char[n];
        strcpy(customfile,arg[iarg+2]);
        iarg += 1;

      } else error->all(FLERR,"Illegal processors command");
      iarg += 2;

    } else if (strcmp(arg[iarg],"map") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal processors command");
      if (strcmp(arg[iarg+1],"cart") == 0) mapflag = CART;
      else if (strcmp(arg[iarg+1],"cart/reorder") == 0) mapflag = CARTREORDER;
      else if (strcmp(arg[iarg+1],"xyz") == 0 ||
               strcmp(arg[iarg+1],"xzy") == 0 ||
               strcmp(arg[iarg+1],"yxz") == 0 ||
               strcmp(arg[iarg+1],"yzx") == 0 ||
               strcmp(arg[iarg+1],"zxy") == 0 ||
               strcmp(arg[iarg+1],"zyx") == 0) {
        mapflag = XYZ;
        strncpy(xyz,arg[iarg+1],3);
      } else error->all(FLERR,"Illegal processors command");
      iarg += 2;

    } else if (strcmp(arg[iarg],"part") == 0) {
      if (iarg+4 > narg) error->all(FLERR,"Illegal processors command");
      if (universe->nworlds == 1)
        error->all(FLERR,
                   "Cannot use processors part command "
                   "without using partitions");
      int isend = force->inumeric(FLERR,arg[iarg+1]);
      int irecv = force->inumeric(FLERR,arg[iarg+2]);
      if (isend < 1 || isend > universe->nworlds ||
          irecv < 1 || irecv > universe->nworlds || isend == irecv)
        error->all(FLERR,"Invalid partitions in processors part command");
      if (isend-1 == universe->iworld) {
        if (send_to_partition >= 0)
          error->all(FLERR,
                     "Sending partition in processors part command "
                     "is already a sender");
        send_to_partition = irecv-1;
      }
      if (irecv-1 == universe->iworld) {
        if (recv_from_partition >= 0)
          error->all(FLERR,
                     "Receiving partition in processors part command "
                     "is already a receiver");
        recv_from_partition = isend-1;
      }

      // only receiver has otherflag dependency

      if (strcmp(arg[iarg+3],"multiple") == 0) {
        if (universe->iworld == irecv-1) {
          otherflag = 1;
          other_style = Comm::MULTIPLE;
        }
      } else error->all(FLERR,"Illegal processors command");
      iarg += 4;

    } else if (strcmp(arg[iarg],"file") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal processors command");
      delete [] outfile;
      int n = strlen(arg[iarg+1]) + 1;
      outfile = new char[n];
      strcpy(outfile,arg[iarg+1]);
      iarg += 2;

    } else error->all(FLERR,"Illegal processors command");
  }

  // error checks

  if (gridflag == NUMA && mapflag != CART)
    error->all(FLERR,"Processors grid numa and map style are incompatible");
  if (otherflag && (gridflag == NUMA || gridflag == CUSTOM))
    error->all(FLERR,
               "Processors part option and grid style are incompatible");
}

/* ----------------------------------------------------------------------
   create a 3d grid of procs based on Nprocs and box size & shape
   map processors to grid, setup xyz split for a uniform grid
------------------------------------------------------------------------- */

void Comm::set_proc_grid(int outflag)
{
  // recv 3d proc grid of another partition if my 3d grid depends on it

  if (recv_from_partition >= 0) {
    if (me == 0) {
      MPI_Recv(other_procgrid,3,MPI_INT,
               universe->root_proc[recv_from_partition],0,
               universe->uworld,MPI_STATUS_IGNORE);
      MPI_Recv(other_coregrid,3,MPI_INT,
               universe->root_proc[recv_from_partition],0,
               universe->uworld,MPI_STATUS_IGNORE);
    }
    MPI_Bcast(other_procgrid,3,MPI_INT,0,world);
    MPI_Bcast(other_coregrid,3,MPI_INT,0,world);
  }

  // create ProcMap class to create 3d grid and map procs to it

  ProcMap *pmap = new ProcMap(lmp);

  // create 3d grid of processors
  // produces procgrid and coregrid (if relevant)

  if (gridflag == ONELEVEL) {
    pmap->onelevel_grid(nprocs,user_procgrid,procgrid,
                        otherflag,other_style,other_procgrid,other_coregrid);

  } else if (gridflag == TWOLEVEL) {
    pmap->twolevel_grid(nprocs,user_procgrid,procgrid,
                        ncores,user_coregrid,coregrid,
                        otherflag,other_style,other_procgrid,other_coregrid);

  } else if (gridflag == NUMA) {
    pmap->numa_grid(nprocs,user_procgrid,procgrid,coregrid);

  } else if (gridflag == CUSTOM) {
    pmap->custom_grid(customfile,nprocs,user_procgrid,procgrid);
  }

  // error check on procgrid
  // should not be necessary due to ProcMap

  if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs)
    error->all(FLERR,"Bad grid of processors");
  if (domain->dimension == 2 && procgrid[2] != 1)
    error->all(FLERR,"Processor count in z must be 1 for 2d simulation");

  // grid2proc[i][j][k] = proc that owns i,j,k location in 3d grid

  if (grid2proc) memory->destroy(grid2proc);
  memory->create(grid2proc,procgrid[0],procgrid[1],procgrid[2],
                 "comm:grid2proc");

  // map processor IDs to 3d processor grid
  // produces myloc, procneigh, grid2proc

  if (gridflag == ONELEVEL) {
    if (mapflag == CART)
      pmap->cart_map(0,procgrid,myloc,procneigh,grid2proc);
    else if (mapflag == CARTREORDER)
      pmap->cart_map(1,procgrid,myloc,procneigh,grid2proc);
    else if (mapflag == XYZ)
      pmap->xyz_map(xyz,procgrid,myloc,procneigh,grid2proc);

  } else if (gridflag == TWOLEVEL) {
    if (mapflag == CART)
      pmap->cart_map(0,procgrid,ncores,coregrid,myloc,procneigh,grid2proc);
    else if (mapflag == CARTREORDER)
      pmap->cart_map(1,procgrid,ncores,coregrid,myloc,procneigh,grid2proc);
    else if (mapflag == XYZ)
      pmap->xyz_map(xyz,procgrid,ncores,coregrid,myloc,procneigh,grid2proc);

  } else if (gridflag == NUMA) {
    pmap->numa_map(0,coregrid,myloc,procneigh,grid2proc);

  } else if (gridflag == CUSTOM) {
    pmap->custom_map(procgrid,myloc,procneigh,grid2proc);
  }

  // print 3d grid info to screen and logfile

  if (outflag && me == 0) {
    if (screen) {
      fprintf(screen,"  %d by %d by %d MPI processor grid\n",
              procgrid[0],procgrid[1],procgrid[2]);
      if (gridflag == NUMA || gridflag == TWOLEVEL)
        fprintf(screen,"  %d by %d by %d core grid within node\n",
                coregrid[0],coregrid[1],coregrid[2]);
    }
    if (logfile) {
      fprintf(logfile,"  %d by %d by %d MPI processor grid\n",
              procgrid[0],procgrid[1],procgrid[2]);
      if (gridflag == NUMA || gridflag == TWOLEVEL)
        fprintf(logfile,"  %d by %d by %d core grid within node\n",
                coregrid[0],coregrid[1],coregrid[2]);
    }
  }

  // print 3d grid details to outfile

  if (outfile) pmap->output(outfile,procgrid,grid2proc);

  // free ProcMap class

  delete pmap;

  // set xsplit,ysplit,zsplit for uniform spacings

  memory->destroy(xsplit);
  memory->destroy(ysplit);
  memory->destroy(zsplit);

  memory->create(xsplit,procgrid[0]+1,"comm:xsplit");
  memory->create(ysplit,procgrid[1]+1,"comm:ysplit");
  memory->create(zsplit,procgrid[2]+1,"comm:zsplit");

  for (int i = 0; i < procgrid[0]; i++) xsplit[i] = i * 1.0/procgrid[0];
  for (int i = 0; i < procgrid[1]; i++) ysplit[i] = i * 1.0/procgrid[1];
  for (int i = 0; i < procgrid[2]; i++) zsplit[i] = i * 1.0/procgrid[2];

  xsplit[procgrid[0]] = ysplit[procgrid[1]] = zsplit[procgrid[2]] = 1.0;

  // set lamda box params after procs are assigned
  // only set once unless load-balancing occurs

  if (domain->triclinic) domain->set_lamda_box();

  // send my 3d proc grid to another partition if requested

  if (send_to_partition >= 0) {
    if (me == 0) {
      MPI_Send(procgrid,3,MPI_INT,
               universe->root_proc[send_to_partition],0,
               universe->uworld);
      MPI_Send(coregrid,3,MPI_INT,
               universe->root_proc[send_to_partition],0,
               universe->uworld);
    }
  }
}

/* ----------------------------------------------------------------------
   determine suitable communication cutoff.
   this uses three inputs: 1) maximum neighborlist cutoff, 2) an estimate
   based on bond lengths and bonded interaction styles present, and 3) a
   user supplied communication cutoff.
   the neighbor list cutoff (1) is *always* used, since it is a requirement
   for neighborlists working correctly. the bond length based cutoff is
   *only* used, if no pair style is defined and no user cutoff is provided.
   otherwise, a warning is printed. if the bond length based estimate is
   larger than what is used.
   print a warning, if a user specified communication cutoff is overridden.
------------------------------------------------------------------------- */

double Comm::get_comm_cutoff()
{
  double maxcommcutoff, maxbondcutoff = 0.0;

  if (force->bond) {
    int n = atom->nbondtypes;
    for (int i = 1; i <= n; ++i)
      maxbondcutoff = MAX(maxbondcutoff,force->bond->equilibrium_distance(i));

    // apply bond length based heuristics.

    if (force->newton_bond) {
      if (force->dihedral || force->improper) {
        maxbondcutoff *= 2.25;
      } else {
        maxbondcutoff *=1.5;
      }
    } else {
      if (force->dihedral || force->improper) {
        maxbondcutoff *= 3.125;
      } else if (force->angle) {
        maxbondcutoff *= 2.25;
      } else {
        maxbondcutoff *=1.5;
      }
    }
    maxbondcutoff += neighbor->skin;
  }

  // always take the larger of max neighbor list and user specified cutoff

  maxcommcutoff = MAX(cutghostuser,neighbor->cutneighmax);

  // use cutoff estimate from bond length only if no user specified
  // cutoff was given and no pair style present. Otherwise print a
  // warning, if the estimated bond based cutoff is larger than what
  // is currently used.
  
  if (!force->pair && (cutghostuser == 0.0)) {
    maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff);
  } else {
    if ((me == 0) && (maxbondcutoff > maxcommcutoff)) {
      char mesg[256];
      snprintf(mesg,256,"Communication cutoff %g is shorter than a bond "
               "length based estimate of %g. This may lead to errors.",
               maxcommcutoff,maxbondcutoff);
      error->warning(FLERR,mesg);
    }
  }

  // print warning if neighborlist cutoff overrides user cutoff

  if (me == 0) {
    if ((cutghostuser > 0.0) && (maxcommcutoff > cutghostuser)) {
      char mesg[128];
      snprintf(mesg,128,"Communication cutoff adjusted to %g",maxcommcutoff);
      error->warning(FLERR,mesg);
    }
  }

  return maxcommcutoff;
}

/* ----------------------------------------------------------------------
   determine which proc owns atom with coord x[3] based on current decomp
   x will be in box (orthogonal) or lamda coords (triclinic)
   if layout = UNIFORM, calculate owning proc directly
   if layout = NONUNIFORM, iteratively find owning proc via binary search
   if layout = TILED, CommTiled has its own method
   return owning proc ID via grid2proc
   return igx,igy,igz = logical grid loc of owing proc within 3d grid of procs
------------------------------------------------------------------------- */

int Comm::coord2proc(double *x, int &igx, int &igy, int &igz)
{
  double *prd = domain->prd;
  double *boxlo = domain->boxlo;

  // initialize triclinic b/c coord2proc can be called before Comm::init()
  // via Irregular::migrate_atoms()

  triclinic = domain->triclinic;

  if (layout == Comm::LAYOUT_UNIFORM) {
    if (triclinic == 0) {
      igx = static_cast<int> (procgrid[0] * (x[0]-boxlo[0]) / prd[0]);
      igy = static_cast<int> (procgrid[1] * (x[1]-boxlo[1]) / prd[1]);
      igz = static_cast<int> (procgrid[2] * (x[2]-boxlo[2]) / prd[2]);
    } else {
      igx = static_cast<int> (procgrid[0] * x[0]);
      igy = static_cast<int> (procgrid[1] * x[1]);
      igz = static_cast<int> (procgrid[2] * x[2]);
    }

  } else if (layout == Comm::LAYOUT_NONUNIFORM) {
    if (triclinic == 0) {
      igx = binary((x[0]-boxlo[0])/prd[0],procgrid[0],xsplit);
      igy = binary((x[1]-boxlo[1])/prd[1],procgrid[1],ysplit);
      igz = binary((x[2]-boxlo[2])/prd[2],procgrid[2],zsplit);
    } else {
      igx = binary(x[0],procgrid[0],xsplit);
      igy = binary(x[1],procgrid[1],ysplit);
      igz = binary(x[2],procgrid[2],zsplit);
    }
  }

  if (igx < 0) igx = 0;
  if (igx >= procgrid[0]) igx = procgrid[0] - 1;
  if (igy < 0) igy = 0;
  if (igy >= procgrid[1]) igy = procgrid[1] - 1;
  if (igz < 0) igz = 0;
  if (igz >= procgrid[2]) igz = procgrid[2] - 1;

  return grid2proc[igx][igy][igz];
}

/* ----------------------------------------------------------------------
   binary search for value in N-length ascending vec
   value may be outside range of vec limits
   always return index from 0 to N-1 inclusive
   return 0 if value < vec[0]
   reutrn N-1 if value >= vec[N-1]
   return index = 1 to N-2 if vec[index] <= value < vec[index+1]
------------------------------------------------------------------------- */

int Comm::binary(double value, int n, double *vec)
{
  int lo = 0;
  int hi = n-1;

  if (value < vec[lo]) return lo;
  if (value >= vec[hi]) return hi;

  // insure vec[lo] <= value < vec[hi] at every iteration
  // done when lo,hi are adjacent

  int index = (lo+hi)/2;
  while (lo < hi-1) {
    if (value < vec[index]) hi = index;
    else if (value >= vec[index]) lo = index;
    index = (lo+hi)/2;
  }

  return index;
}

/* ----------------------------------------------------------------------
   communicate inbuf around full ring of processors with messtag
   nbytes = size of inbuf = n datums * nper bytes
   callback() is invoked to allow caller to process/update each proc's inbuf
   if self=1 (default), then callback() is invoked on final iteration
     using original inbuf, which may have been updated
   for non-NULL outbuf, final updated inbuf is copied to it
     ok to specify outbuf = inbuf
   the ptr argument is a pointer to the instance of calling class
------------------------------------------------------------------------- */

void Comm::ring(int n, int nper, void *inbuf, int messtag,
                void (*callback)(int, char *, void *),
                void *outbuf, void *ptr, int self)
{
  MPI_Request request;
  MPI_Status status;

  int nbytes = n*nper;
  int maxbytes;
  MPI_Allreduce(&nbytes,&maxbytes,1,MPI_INT,MPI_MAX,world);

  // no need to communicate without data

  if (maxbytes == 0) return;

  // sanity check

  if ((nbytes > 0) && inbuf == NULL)
    error->one(FLERR,"Cannot put data on ring from NULL pointer");

  char *buf,*bufcopy;
  memory->create(buf,maxbytes,"comm:buf");
  memory->create(bufcopy,maxbytes,"comm:bufcopy");
  if (nbytes && inbuf) memcpy(buf,inbuf,nbytes);

  int next = me + 1;
  int prev = me - 1;
  if (next == nprocs) next = 0;
  if (prev < 0) prev = nprocs - 1;

  for (int loop = 0; loop < nprocs; loop++) {
    if (me != next) {
      MPI_Irecv(bufcopy,maxbytes,MPI_CHAR,prev,messtag,world,&request);
      MPI_Send(buf,nbytes,MPI_CHAR,next,messtag,world);
      MPI_Wait(&request,&status);
      MPI_Get_count(&status,MPI_CHAR,&nbytes);
      if (nbytes) memcpy(buf,bufcopy,nbytes);
    }
    if (self || loop < nprocs-1) callback(nbytes/nper,buf,ptr);
  }

  if (nbytes && outbuf) memcpy(outbuf,buf,nbytes);

  memory->destroy(buf);
  memory->destroy(bufcopy);
}

/* ----------------------------------------------------------------------
   rendezvous communication operation
   three stages:
     first comm sends inbuf from caller decomp to rvous decomp
     callback operates on data in rendevous decomp
     second comm sends outbuf from rvous decomp back to caller decomp
   inputs:
     which = perform (0) irregular or (1) MPI_All2allv communication
     n = # of datums in inbuf
     inbuf = vector of input datums
     insize = byte size of each input datum
     inorder = 0 for inbuf in random proc order, 1 for datums ordered by proc
     procs: inorder 0 = proc to send each datum to, 1 = # of datums/proc,
     callback = caller function to invoke in rendezvous decomposition
                takes input datums, returns output datums
     outorder = same as inorder, but for datums returned by callback()
     ptr = pointer to caller class, passed to callback()
   outputs:
     nout = # of output datums (function return)
     outbuf = vector of output datums
     outsize = byte size of each output datum
   callback inputs:
     nrvous = # of rvous decomp datums in inbuf_rvous
     inbuf_rvous = vector of rvous decomp input datums
     ptr = pointer to caller class
   callback outputs:
     nrvous_out = # of rvous decomp output datums (function return)
     flag = 0 for no second comm, 1 for outbuf_rvous = inbuf_rvous,
            2 for second comm with new outbuf_rvous
     procs_rvous = outorder 0 = proc to send each datum to, 1 = # of datums/proc
                   allocated
     outbuf_rvous = vector of rvous decomp output datums
   NOTE: could use MPI_INT or MPI_DOUBLE insead of MPI_CHAR
         to avoid checked-for overflow in MPI_Alltoallv?
------------------------------------------------------------------------- */

int Comm::
rendezvous(int which, int n, char *inbuf, int insize,
           int inorder, int *procs,
           int (*callback)(int, char *, int &, int *&, char *&, void *),
           int outorder, char *&outbuf, int outsize, void *ptr, int statflag)
{
  if (which == 0)
    return rendezvous_irregular(n,inbuf,insize,inorder,procs,callback,
                                outorder,outbuf,outsize,ptr,statflag);
  else
    return rendezvous_all2all(n,inbuf,insize,inorder,procs,callback,
                              outorder,outbuf,outsize,ptr,statflag);
}

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

int Comm::
rendezvous_irregular(int n, char *inbuf, int insize, int inorder, int *procs,
                     int (*callback)(int, char *, int &, int *&, char *&, void *),
                     int outorder, char *&outbuf,
                     int outsize, void *ptr, int statflag)
{
  // irregular comm of inbuf from caller decomp to rendezvous decomp

  Irregular *irregular = new Irregular(lmp);

  int nrvous;
  if (inorder) nrvous = irregular->create_data_grouped(n,procs);
  else nrvous = irregular->create_data(n,procs);

  char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize,
                                               "rendezvous:inbuf");
  irregular->exchange_data(inbuf,insize,inbuf_rvous);

  bigint irregular1_bytes = irregular->memory_usage();
  irregular->destroy_data();
  delete irregular;

  // peform rendezvous computation via callback()
  // callback() allocates/populates proclist_rvous and outbuf_rvous

  int flag;
  int *procs_rvous;
  char *outbuf_rvous;
  int nrvous_out = callback(nrvous,inbuf_rvous,flag,
                            procs_rvous,outbuf_rvous,ptr);

  if (flag != 1) memory->sfree(inbuf_rvous);  // outbuf_rvous = inbuf_vous
  if (flag == 0) {
    if (statflag) rendezvous_stats(n,0,nrvous,nrvous_out,insize,outsize,
                                   (bigint) nrvous_out*sizeof(int) +
                                   irregular1_bytes);
    return 0;    // all nout_rvous are 0, no 2nd comm stage
  }

  // irregular comm of outbuf from rendezvous decomp back to caller decomp
  // caller will free outbuf

  irregular = new Irregular(lmp);

  int nout;
  if (outorder)
    nout = irregular->create_data_grouped(nrvous_out,procs_rvous);
  else nout = irregular->create_data(nrvous_out,procs_rvous);

  outbuf = (char *) memory->smalloc((bigint) nout*outsize,
                                    "rendezvous:outbuf");
  irregular->exchange_data(outbuf_rvous,outsize,outbuf);

  bigint irregular2_bytes = irregular->memory_usage();
  irregular->destroy_data();
  delete irregular;

  memory->destroy(procs_rvous);
  memory->sfree(outbuf_rvous);

  // return number of output datums
  // last arg to stats() = memory for procs_rvous + irregular comm

  if (statflag) rendezvous_stats(n,nout,nrvous,nrvous_out,insize,outsize,
                                 (bigint) nrvous_out*sizeof(int) +
                                 MAX(irregular1_bytes,irregular2_bytes));
  return nout;
}

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

int Comm::
rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
                   int (*callback)(int, char *, int &, int *&, char *&, void *),
                   int outorder, char *&outbuf, int outsize, void *ptr,
                   int statflag)
{
  int iproc;
  bigint all2all1_bytes,all2all2_bytes;
  int *sendcount,*sdispls,*recvcount,*rdispls;
  int *procs_a2a;
  bigint *offsets;
  char *inbuf_a2a,*outbuf_a2a;

  // create procs and inbuf for All2all if necesary

  if (!inorder) {
    memory->create(procs_a2a,nprocs,"rendezvous:procs");
    inbuf_a2a = (char *) memory->smalloc((bigint) n*insize,
                                         "rendezvous:inbuf");
    memory->create(offsets,nprocs,"rendezvous:offsets");

    for (int i = 0; i < nprocs; i++) procs_a2a[i] = 0;
    for (int i = 0; i < n; i++) procs_a2a[procs[i]]++;

    offsets[0] = 0;
    for (int i = 1; i < nprocs; i++)
      offsets[i] = offsets[i-1] + insize*procs_a2a[i-1];

    bigint offset = 0;
    for (int i = 0; i < n; i++) {
      iproc = procs[i];
      memcpy(&inbuf_a2a[offsets[iproc]],&inbuf[offset],insize);
      offsets[iproc] += insize;
      offset += insize;
    }

    all2all1_bytes = nprocs*sizeof(int) + nprocs*sizeof(bigint) + n*insize;

  } else {
    procs_a2a = procs;
    inbuf_a2a = inbuf;
    all2all1_bytes = 0;
  }

  // create args for MPI_Alltoallv() on input data

  memory->create(sendcount,nprocs,"rendezvous:sendcount");
  memcpy(sendcount,procs_a2a,nprocs*sizeof(int));

  memory->create(recvcount,nprocs,"rendezvous:recvcount");
  MPI_Alltoall(sendcount,1,MPI_INT,recvcount,1,MPI_INT,world);

  memory->create(sdispls,nprocs,"rendezvous:sdispls");
  memory->create(rdispls,nprocs,"rendezvous:rdispls");
  sdispls[0] = rdispls[0] = 0;
  for (int i = 1; i < nprocs; i++) {
    sdispls[i] = sdispls[i-1] + sendcount[i-1];
    rdispls[i] = rdispls[i-1] + recvcount[i-1];
  }
  int nrvous = rdispls[nprocs-1] + recvcount[nprocs-1];

  // test for overflow of input data due to imbalance or insize
  // means that individual sdispls or rdispls values overflow

  int overflow = 0;
  if ((bigint) n*insize > MAXSMALLINT) overflow = 1;
  if ((bigint) nrvous*insize > MAXSMALLINT) overflow = 1;
  int overflowall;
  MPI_Allreduce(&overflow,&overflowall,1,MPI_INT,MPI_MAX,world);
  if (overflowall) error->all(FLERR,"Overflow input size in rendezvous_a2a");

  for (int i = 0; i < nprocs; i++) {
    sendcount[i] *= insize;
    sdispls[i] *= insize;
    recvcount[i] *= insize;
    rdispls[i] *= insize;
  }

  // all2all comm of inbuf from caller decomp to rendezvous decomp

  char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize,
                                               "rendezvous:inbuf");

  MPI_Alltoallv(inbuf_a2a,sendcount,sdispls,MPI_CHAR,
                inbuf_rvous,recvcount,rdispls,MPI_CHAR,world);

  if (!inorder) {
    memory->destroy(procs_a2a);
    memory->sfree(inbuf_a2a);
    memory->destroy(offsets);
  }

  // peform rendezvous computation via callback()
  // callback() allocates/populates proclist_rvous and outbuf_rvous

  int flag;
  int *procs_rvous;
  char *outbuf_rvous;

  int nrvous_out = callback(nrvous,inbuf_rvous,flag,
                            procs_rvous,outbuf_rvous,ptr);

  if (flag != 1) memory->sfree(inbuf_rvous);  // outbuf_rvous = inbuf_vous
  if (flag == 0) {
    memory->destroy(sendcount);
    memory->destroy(recvcount);
    memory->destroy(sdispls);
    memory->destroy(rdispls);
    if (statflag) rendezvous_stats(n,0,nrvous,nrvous_out,insize,outsize,
                                   (bigint) nrvous_out*sizeof(int) +
                                   4*nprocs*sizeof(int) + all2all1_bytes);
    return 0;    // all nout_rvous are 0, no 2nd irregular
  }

  // create procs and outbuf for All2all if necesary

  if (!outorder) {
    memory->create(procs_a2a,nprocs,"rendezvous_a2a:procs");

    outbuf_a2a = (char *) memory->smalloc((bigint) nrvous_out*outsize,
                                          "rendezvous:outbuf");
    memory->create(offsets,nprocs,"rendezvous:offsets");

    for (int i = 0; i < nprocs; i++) procs_a2a[i] = 0;
    for (int i = 0; i < nrvous_out; i++) procs_a2a[procs_rvous[i]]++;

    offsets[0] = 0;
    for (int i = 1; i < nprocs; i++)
      offsets[i] = offsets[i-1] + outsize*procs_a2a[i-1];

    bigint offset = 0;
    for (int i = 0; i < nrvous_out; i++) {
      iproc = procs_rvous[i];
      memcpy(&outbuf_a2a[offsets[iproc]],&outbuf_rvous[offset],outsize);
      offsets[iproc] += outsize;
      offset += outsize;
    }

    all2all2_bytes = nprocs*sizeof(int) + nprocs*sizeof(bigint) +
      nrvous_out*outsize;

  } else {
    procs_a2a = procs_rvous;
    outbuf_a2a = outbuf_rvous;
    all2all2_bytes = 0;
  }

  // comm outbuf from rendezvous decomposition back to caller

  memcpy(sendcount,procs_a2a,nprocs*sizeof(int));

  MPI_Alltoall(sendcount,1,MPI_INT,recvcount,1,MPI_INT,world);

  sdispls[0] = rdispls[0] = 0;
  for (int i = 1; i < nprocs; i++) {
    sdispls[i] = sdispls[i-1] + sendcount[i-1];
    rdispls[i] = rdispls[i-1] + recvcount[i-1];
  }
  int nout = rdispls[nprocs-1] + recvcount[nprocs-1];

  // test for overflow of outbuf due to imbalance or outsize
  // means that individual sdispls or rdispls values overflow

  overflow = 0;
  if ((bigint) nrvous*outsize > MAXSMALLINT) overflow = 1;
  if ((bigint) nout*outsize > MAXSMALLINT) overflow = 1;
  MPI_Allreduce(&overflow,&overflowall,1,MPI_INT,MPI_MAX,world);
  if (overflowall) error->all(FLERR,"Overflow output in rendezvous_a2a");

  for (int i = 0; i < nprocs; i++) {
    sendcount[i] *= outsize;
    sdispls[i] *= outsize;
    recvcount[i] *= outsize;
    rdispls[i] *= outsize;
  }

  // all2all comm of outbuf from rendezvous decomp back to caller decomp
  // caller will free outbuf

  outbuf = (char *) memory->smalloc((bigint) nout*outsize,"rendezvous:outbuf");

  MPI_Alltoallv(outbuf_a2a,sendcount,sdispls,MPI_CHAR,
                outbuf,recvcount,rdispls,MPI_CHAR,world);

  memory->destroy(procs_rvous);
  memory->sfree(outbuf_rvous);

  if (!outorder) {
    memory->destroy(procs_a2a);
    memory->sfree(outbuf_a2a);
    memory->destroy(offsets);
  }

  // clean up

  memory->destroy(sendcount);
  memory->destroy(recvcount);
  memory->destroy(sdispls);
  memory->destroy(rdispls);

  // return number of output datums
  // last arg to stats() = mem for procs_rvous + per-proc vecs + reordering ops

  if (statflag) rendezvous_stats(n,nout,nrvous,nrvous_out,insize,outsize,
                                 (bigint) nrvous_out*sizeof(int) +
                                 4*nprocs*sizeof(int) +
                                 MAX(all2all1_bytes,all2all2_bytes));
  return nout;
}

/* ----------------------------------------------------------------------
   print balance and memory info for rendezvous operation
   useful for debugging
------------------------------------------------------------------------- */

void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out,
                            int insize, int outsize, bigint commsize)
{
  bigint size_in_all,size_in_max,size_in_min;
  bigint size_out_all,size_out_max,size_out_min;
  bigint size_inrvous_all,size_inrvous_max,size_inrvous_min;
  bigint size_outrvous_all,size_outrvous_max,size_outrvous_min;
  bigint size_comm_all,size_comm_max,size_comm_min;

  bigint size = (bigint) n*insize;
  MPI_Allreduce(&size,&size_in_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
  MPI_Allreduce(&size,&size_in_max,1,MPI_LMP_BIGINT,MPI_MAX,world);
  MPI_Allreduce(&size,&size_in_min,1,MPI_LMP_BIGINT,MPI_MIN,world);

  size = (bigint) nout*outsize;
  MPI_Allreduce(&size,&size_out_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
  MPI_Allreduce(&size,&size_out_max,1,MPI_LMP_BIGINT,MPI_MAX,world);
  MPI_Allreduce(&size,&size_out_min,1,MPI_LMP_BIGINT,MPI_MIN,world);

  size = (bigint) nrvous*insize;
  MPI_Allreduce(&size,&size_inrvous_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
  MPI_Allreduce(&size,&size_inrvous_max,1,MPI_LMP_BIGINT,MPI_MAX,world);
  MPI_Allreduce(&size,&size_inrvous_min,1,MPI_LMP_BIGINT,MPI_MIN,world);

  size = (bigint) nrvous_out*insize;
  MPI_Allreduce(&size,&size_outrvous_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
  MPI_Allreduce(&size,&size_outrvous_max,1,MPI_LMP_BIGINT,MPI_MAX,world);
  MPI_Allreduce(&size,&size_outrvous_min,1,MPI_LMP_BIGINT,MPI_MIN,world);

  size = commsize;
  MPI_Allreduce(&size,&size_comm_all,1,MPI_LMP_BIGINT,MPI_SUM,world);
  MPI_Allreduce(&size,&size_comm_max,1,MPI_LMP_BIGINT,MPI_MAX,world);
  MPI_Allreduce(&size,&size_comm_min,1,MPI_LMP_BIGINT,MPI_MIN,world);

  int mbytes = 1024*1024;

  if (me == 0) {
    if (screen) {
      fprintf(screen,"Rendezvous balance and memory info: (tot,ave,max,min) \n");
      fprintf(screen,"  input datum count: "
              BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
              size_in_all/insize,1.0*size_in_all/nprocs/insize,
              size_in_max/insize,size_in_min/insize);
      fprintf(screen,"  input data (MB): %g %g %g %g\n",
              1.0*size_in_all/mbytes,1.0*size_in_all/nprocs/mbytes,
              1.0*size_in_max/mbytes,1.0*size_in_min/mbytes);
      if (outsize)
        fprintf(screen,"  output datum count: "
                BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
                size_out_all/outsize,1.0*size_out_all/nprocs/outsize,
                size_out_max/outsize,size_out_min/outsize);
      else
        fprintf(screen,"  output datum count: %d %g %d %d\n",0,0.0,0,0);
      fprintf(screen,"  output data (MB): %g %g %g %g\n",
              1.0*size_out_all/mbytes,1.0*size_out_all/nprocs/mbytes,
              1.0*size_out_max/mbytes,1.0*size_out_min/mbytes);
      fprintf(screen,"  input rvous datum count: "
              BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
              size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize,
              size_inrvous_max/insize,size_inrvous_min/insize);
      fprintf(screen,"  input rvous data (MB): %g %g %g %g\n",
              1.0*size_inrvous_all/mbytes,1.0*size_inrvous_all/nprocs/mbytes,
              1.0*size_inrvous_max/mbytes,1.0*size_inrvous_min/mbytes);
      if (outsize)
        fprintf(screen,"  output rvous datum count: "
                BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
                size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize,
                size_outrvous_max/outsize,size_outrvous_min/outsize);
      else
        fprintf(screen,"  output rvous datum count: %d %g %d %d\n",0,0.0,0,0);
      fprintf(screen,"  output rvous data (MB): %g %g %g %g\n",
              1.0*size_outrvous_all/mbytes,1.0*size_outrvous_all/nprocs/mbytes,
              1.0*size_outrvous_max/mbytes,1.0*size_outrvous_min/mbytes);
      fprintf(screen,"  rvous comm (MB): %g %g %g %g\n",
              1.0*size_comm_all/mbytes,1.0*size_comm_all/nprocs/mbytes,
              1.0*size_comm_max/mbytes,1.0*size_comm_min/mbytes);
    }
  }
}

/* ----------------------------------------------------------------------
   proc 0 reads Nlines from file into buf and bcasts buf to all procs
   caller allocates buf to max size needed
   each line is terminated by newline, even if last line in file is not
   return 0 if successful, 1 if get EOF error before read is complete
------------------------------------------------------------------------- */

int Comm::read_lines_from_file(FILE *fp, int nlines, int maxline, char *buf)
{
  int m;

  if (me == 0) {
    m = 0;
    for (int i = 0; i < nlines; i++) {
      if (!fgets(&buf[m],maxline,fp)) {
        m = 0;
        break;
      }
      m += strlen(&buf[m]);
    }
    if (m) {
      if (buf[m-1] != '\n') strcpy(&buf[m++],"\n");
      m++;
    }
  }

  MPI_Bcast(&m,1,MPI_INT,0,world);
  if (m == 0) return 1;
  MPI_Bcast(buf,m,MPI_CHAR,0,world);
  return 0;
}

/* ----------------------------------------------------------------------
   proc 0 reads Nlines from file into buf and bcasts buf to all procs
   caller allocates buf to max size needed
   each line is terminated by newline, even if last line in file is not
   return 0 if successful, 1 if get EOF error before read is complete
------------------------------------------------------------------------- */

int Comm::read_lines_from_file_universe(FILE *fp, int nlines, int maxline,
                                        char *buf)
{
  int m;

  int me_universe = universe->me;
  MPI_Comm uworld = universe->uworld;

  if (me_universe == 0) {
    m = 0;
    for (int i = 0; i < nlines; i++) {
      if (!fgets(&buf[m],maxline,fp)) {
        m = 0;
        break;
      }
      m += strlen(&buf[m]);
    }
    if (m) {
      if (buf[m-1] != '\n') strcpy(&buf[m++],"\n");
      m++;
    }
  }

  MPI_Bcast(&m,1,MPI_INT,0,uworld);
  if (m == 0) return 1;
  MPI_Bcast(buf,m,MPI_CHAR,0,uworld);
  return 0;
}

I don't think this works. Say a user does a first run with a long pair cutoff, then a 2nd run with short pair cutoff. Then on the 2nd run, this will set maxcommcutoff to the too-big value from the first run, not the new smaller value? Which will then be used by compute rdf, etc b/c it is invoking this Comm method too early.