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lammps/src/fix_neigh_history.h
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fix_neigh_history.h
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/* -*- 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(NEIGH_HISTORY,FixNeighHistory)
#else
#ifndef LMP_FIX_NEIGH_HISTORY_H
#define LMP_FIX_NEIGH_HISTORY_H
#include "fix.h"
#include "my_page.h"
namespace LAMMPS_NS {
class FixNeighHistory : public Fix {
public:
int nlocal_neigh; // nlocal at last time neigh list was built
int nall_neigh; // ditto for nlocal+nghost
int **firstflag; // ptr to each atom's neighbor flsg
double **firstvalue; // ptr to each atom's values
class Pair *pair; // ptr to pair style that uses neighbor history
FixNeighHistory(class LAMMPS *, int, char **);
~FixNeighHistory();
int setmask();
void init();
void setup_post_neighbor();
virtual void pre_exchange();
void min_pre_exchange();
void post_neighbor();
void min_post_neighbor();
void post_run();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_reverse_comm_size(int, int);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
protected:
int newton_pair; // same as force setting
int dnum,dnumbytes; // dnum = # of values per neighbor
int onesided; // 1 for line/tri history, else 0
int maxatom; // max size of firstflag and firstvalue
int commflag; // mode of reverse comm to get ghost info
double *zeroes;
// per-atom data structures
// partners = flagged neighbors of an atom
int *npartner; // # of partners of each atom
tagint **partner; // global atom IDs for the partners
double **valuepartner; // values for the partners
int maxpartner; // max # of partners for any of my atoms
// per-atom data structs pointed to by partner & valuepartner
int pgsize,oneatom; // copy of settings in Neighbor
MyPage<tagint> *ipage_atom; // pages of partner atom IDs
MyPage<double> *dpage_atom; // pages of partner values
// per-neighbor data structs pointed to by firstflag & firstvalue
MyPage<int> *ipage_neigh; // pages of local atom indices
MyPage<double> *dpage_neigh; // pages of partner values
void pre_exchange_onesided();
void pre_exchange_newton();
void pre_exchange_no_newton();
void allocate_pages();
inline int sbmask(int j) const {
return j >> SBBITS & 3;
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair style granular with history requires atoms have IDs
Atoms in the simulation do not have IDs, so history effects
cannot be tracked by the granular pair potential.
E: Shear history overflow, boost neigh_modify one
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
*/
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