comm_brick.h 5.01 KB
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/* -*- c++ -*- ----------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#ifndef LMP_COMM_BRICK_H
#define LMP_COMM_BRICK_H

#include "comm.h"

namespace LAMMPS_NS {

class CommBrick : public Comm {
public:
  CommBrick(class LAMMPS *);
  CommBrick(class LAMMPS *, class Comm *);

  ~CommBrick() override;

  void init() override;
  void setup() override;                     // setup 3d comm pattern
  void forward_comm(int dummy = 0) override; // forward comm of atom coords
  void reverse_comm() override;              // reverse comm of forces
  void exchange() override;                  // move atoms to new procs
  void borders() override;                   // setup list of atoms to comm

  void forward_comm(class Pair *) override; // forward comm from a Pair
  void reverse_comm(class Pair *) override; // reverse comm from a Pair
  void forward_comm(class Bond *) override; // forward comm from a Bond
  void reverse_comm(class Bond *) override; // reverse comm from a Bond
  void forward_comm(class Fix *, int size = 0) override; // forward comm from a Fix
  void reverse_comm(class Fix *, int size = 0) override; // reverse comm from a Fix
  void reverse_comm_variable(class Fix *) override; // variable size reverse comm from a Fix
  void forward_comm(class Compute *) override; // forward from a Compute
  void reverse_comm(class Compute *) override; // reverse from a Compute
  void forward_comm(class Dump *) override;    // forward comm from a Dump
  void reverse_comm(class Dump *) override;    // reverse comm from a Dump

  void forward_comm_array(int, double **) override; // forward comm of array
  void *extract(const char *, int &) override;
  double memory_usage() override;

  // patched from SevenNet //
  void forward_comm(class PairE3GNNParallel *);
  void reverse_comm(class PairE3GNNParallel *);
  // patched from SevenNet //

protected:
  int nswap;                   // # of swaps to perform = sum of maxneed
  int recvneed[3][2];          // # of procs away I recv atoms from
  int sendneed[3][2];          // # of procs away I send atoms to
  int maxneed[3];              // max procs away any proc needs, per dim
  int maxswap;                 // max # of swaps memory is allocated for
  int *sendnum, *recvnum;      // # of atoms to send/recv in each swap
  int *sendproc, *recvproc;    // proc to send/recv to/from at each swap
  int *size_forward_recv;      // # of values to recv in each forward comm
  int *size_reverse_send;      // # to send in each reverse comm
  int *size_reverse_recv;      // # to recv in each reverse comm
  double *slablo, *slabhi;     // bounds of slab to send at each swap
  double **multilo, **multihi; // bounds of slabs for multi-collection swap
  double **multioldlo, **multioldhi; // bounds of slabs for multi-type swap
  double **cutghostmulti;            // cutghost on a per-collection basis
  double **cutghostmultiold;         // cutghost on a per-type basis
  int *pbc_flag;                     // general flag for sending atoms thru PBC
  int **pbc;                         // dimension flags for PBC adjustments

  int *firstrecv;     // where to put 1st recv atom in each swap
  int **sendlist;     // list of atoms to send in each swap
  int *localsendlist; // indexed list of local sendlist atoms
  int *maxsendlist;   // max size of send list for each swap

  double *buf_send;     // send buffer for all comm
  double *buf_recv;     // recv buffer for all comm
  int maxsend, maxrecv; // current size of send/recv buffer
  int smax, rmax;       // max size in atoms of single borders send/recv

  // NOTE: init_buffers is called from a constructor and must not be made virtual
  void init_buffers();

  int updown(int, int, int, double, int, double *);
  // compare cutoff to procs
  virtual void grow_send(int, int);    // reallocate send buffer
  virtual void grow_recv(int);         // free/allocate recv buffer
  virtual void grow_list(int, int);    // reallocate one sendlist
  virtual void grow_swap(int);         // grow swap, multi, and multi/old arrays
  virtual void allocate_swap(int);     // allocate swap arrays
  virtual void allocate_multi(int);    // allocate multi arrays
  virtual void allocate_multiold(int); // allocate multi/old arrays
  virtual void free_swap();            // free swap arrays
  virtual void free_multi();           // free multi arrays
  virtual void free_multiold();        // free multi/old arrays
};

} // namespace LAMMPS_NS

#endif