lammps-sys 0.6.0

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

#ifndef LMP_NEIGHBOR_H
#define LMP_NEIGHBOR_H

#include "pointers.h"

namespace LAMMPS_NS {

class Neighbor : protected Pointers {
 public:
  enum{NSQ,BIN,MULTI};
  int style;                       // 0,1,2 = nsq, bin, multi
  int every;                       // build every this many steps
  int delay;                       // delay build for this many steps
  int dist_check;                  // 0 = always build, 1 = only if 1/2 dist
  int ago;                         // how many steps ago neighboring occurred
  int pgsize;                      // size of neighbor page
  int oneatom;                     // max # of neighbors for one atom
  int includegroup;                // only build pairwise lists for this group
  int build_once;                  // 1 if only build lists once per run

  double skin;                     // skin distance
  double cutneighmin;              // min neighbor cutoff for all type pairs
  double cutneighmax;              // max neighbor cutoff for all type pairs
  double cutneighmaxsq;            // cutneighmax squared
  double **cutneighsq;             // neighbor cutneigh sq for each type pair
  double **cutneighghostsq;        // cutneigh sq for each ghost type pair
  double *cuttype;                 // for each type, max neigh cut w/ others
  double *cuttypesq;               // cuttype squared
  double cut_inner_sq;             // outer cutoff for inner neighbor list
  double cut_middle_sq;            // outer cutoff for middle neighbor list
  double cut_middle_inside_sq;     // inner cutoff for middle neighbor list

  int binsizeflag;                 // user-chosen bin size
  double binsize_user;             // set externally by some accelerator pkgs

  bigint ncalls;                   // # of times build has been called
  bigint ndanger;                  // # of dangerous builds
  bigint lastcall;                 // timestep of last neighbor::build() call

  // geometry and static info, used by other Neigh classes

  double *bboxlo,*bboxhi;          // ptrs to full domain bounding box
                                   // different for orthog vs triclinic

  // exclusion info, used by NeighPair

  int exclude;                     // 0 if no type/group exclusions, 1 if yes

  int nex_type;                    // # of entries in type exclusion list
  int *ex1_type,*ex2_type;         // pairs of types to exclude
  int **ex_type;                   // 2d array of excluded type pairs

  int nex_group;                   // # of entries in group exclusion list
  int *ex1_group,*ex2_group;       // pairs of group #'s to exclude
  int *ex1_bit,*ex2_bit;           // pairs of group bits to exclude

  int nex_mol;                     // # of entries in molecule exclusion list
  int *ex_mol_group;               // molecule group #'s to exclude
  int *ex_mol_bit;                 // molecule group bits to exclude
  int *ex_mol_intra;               // 0 = exclude if in 2 molecules (inter)
                                   // 1 = exclude if in same molecule (intra)

  // special info, used by NeighPair

  int special_flag[4];             // flags for 1-2, 1-3, 1-4 neighbors

  // cluster setting, used by NeighTopo

  int cluster_check;               // 1 if check bond/angle/etc satisfies minimg

  // pairwise neighbor lists and corresponding requests

  int nlist;                           // # of pairwise neighbor lists
  int nrequest;                        // # of requests, same as nlist
  int old_nrequest;                    // # of requests for previous run

  class NeighList **lists;
  class NeighRequest **requests;       // from Pair,Fix,Compute,Command classes
  class NeighRequest **old_requests;   // copy of requests to compare to

  // data from topology neighbor lists

  int nbondlist;                   // list of bonds to compute
  int **bondlist;
  int nanglelist;                  // list of angles to compute
  int **anglelist;
  int ndihedrallist;               // list of dihedrals to compute
  int **dihedrallist;
  int nimproperlist;               // list of impropers to compute
  int **improperlist;

  // public methods

  Neighbor(class LAMMPS *);
  virtual ~Neighbor();
  virtual void init();
  int request(void *, int instance=0);
  int decide();                     // decide whether to build or not
  virtual int check_distance();     // check max distance moved since last build
  void setup_bins();                // setup bins based on box and cutoff
  virtual void build(int);          // build all perpetual neighbor lists
  virtual void build_topology();    // pairwise topology neighbor lists
  void build_one(class NeighList *list, int preflag=0);
                                    // create a one-time pairwise neigh list
  void set(int, char **);           // set neighbor style and skin distance
  void reset_timestep(bigint);      // reset of timestep counter
  void modify_params(int, char**);  // modify params that control builds

  void exclusion_group_group_delete(int, int);  // rm a group-group exclusion
  int exclude_setting();            // return exclude value to accelerator pkg
  class NeighRequest *find_request(void *);  // find a neighbor request

  bigint memory_usage();

  bigint last_setup_bins;          // step of last neighbor::setup_bins() call

 protected:
  int me,nprocs;
  int firsttime;                   // flag for calling init_styles() only once

  int dimension;                   // 2/3 for 2d/3d
  int triclinic;                   // 0 if domain is orthog, 1 if triclinic
  int newton_pair;                 // 0 if newton off for pairwise, 1 if on

  int must_check;                  // 1 if must check other classes to reneigh
  int restart_check;               // 1 if restart enabled, 0 if no
  int fix_check;                   // # of fixes that induce reneigh
  int *fixchecklist;               // which fixes to check

  double triggersq;                // trigger = build when atom moves this dist

  double **xhold;                      // atom coords at last neighbor build
  int maxhold;                         // size of xhold array

  int boxcheck;                        // 1 if need to store box size
  double boxlo_hold[3],boxhi_hold[3];  // box size at last neighbor build
  double corners_hold[8][3];           // box corners at last neighbor build
  double (*corners)[3];                // ptr to 8 corners of triclinic box

  double inner[2],middle[2];       // rRESPA cutoffs for extra lists

  int old_style,old_triclinic;     // previous run info
  int old_pgsize,old_oneatom;      // used to avoid re-creating neigh lists

  int nstencil_perpetual;         // # of perpetual NeighStencil classes
  int npair_perpetual;            // #x of perpetual NeighPair classes
  int *slist;                     // indices of them in neigh_stencil
  int *plist;                     // indices of them in neigh_pair

  int maxex_type;                  // max # in exclusion type list
  int maxex_group;                 // max # in exclusion group list
  int maxex_mol;                   // max # in exclusion molecule list

  int maxatom;                     // max size of atom-based NeighList arrays
  int maxrequest;                  // max size of NeighRequest list
  int maxwt;                       // max weighting factor applied + 1

  // info for other Neigh classes: NBin,NStencil,NPair,NTopo

  int nbin,nstencil;
  int nbclass,nsclass,npclass;
  int bondwhich,anglewhich,dihedralwhich,improperwhich;

  typedef class NBin *(*BinCreator)(class LAMMPS *);
  BinCreator *binclass;
  char **binnames;
  int *binmasks;
  class NBin **neigh_bin;

  typedef class NStencil *(*StencilCreator)(class LAMMPS *);
  StencilCreator *stencilclass;
  char **stencilnames;
  int *stencilmasks;
  class NStencil **neigh_stencil;

  typedef class NPair *(*PairCreator)(class LAMMPS *);
  PairCreator *pairclass;
  char **pairnames;
  int *pairmasks;
  class NPair **neigh_pair;

  class NTopo *neigh_bond;
  class NTopo *neigh_angle;
  class NTopo *neigh_dihedral;
  class NTopo *neigh_improper;

  // internal methods
  // including creator methods for Nbin,Nstencil,Npair instances

  void init_styles();
  int init_pair();
  virtual void init_topology();

  void morph_unique();
  void morph_skip();
  void morph_granular();
  void morph_halffull();
  void morph_copy();

  void print_pairwise_info();
  void requests_new2old();

  int choose_bin(class NeighRequest *);
  int choose_stencil(class NeighRequest *);
  int choose_pair(class NeighRequest *);

  template <typename T> static NBin *bin_creator(class LAMMPS *);
  template <typename T> static NStencil *stencil_creator(class LAMMPS *);
  template <typename T> static NPair *pair_creator(class LAMMPS *);

  // dummy functions provided by NeighborKokkos, called in init()
  // otherwise NeighborKokkos would have to overwrite init()

  int copymode;

  virtual void init_cutneighsq_kokkos(int) {}
  virtual void create_kokkos_list(int) {}
  virtual void init_ex_type_kokkos(int) {}
  virtual void init_ex_bit_kokkos() {}
  virtual void init_ex_mol_bit_kokkos() {}
  virtual void grow_ex_mol_intra_kokkos() {}
  virtual void set_binsize_kokkos() {}
};

namespace NeighConst {
  static const int NB_INTEL         = 1<<0;
  static const int NB_KOKKOS_DEVICE = 1<<1;
  static const int NB_KOKKOS_HOST   = 1<<2;
  static const int NB_SSA           = 1<<3;

  static const int NS_BIN     = 1<<0;
  static const int NS_MULTI   = 1<<1;
  static const int NS_HALF    = 1<<2;
  static const int NS_FULL    = 1<<3;
  static const int NS_2D      = 1<<4;
  static const int NS_3D      = 1<<5;
  static const int NS_NEWTON  = 1<<6;
  static const int NS_NEWTOFF = 1<<7;
  static const int NS_ORTHO   = 1<<8;
  static const int NS_TRI     = 1<<9;
  static const int NS_GHOST   = 1<<10;
  static const int NS_SSA     = 1<<11;

  static const int NP_NSQ           = 1<<0;
  static const int NP_BIN           = 1<<1;
  static const int NP_MULTI         = 1<<2;
  static const int NP_HALF          = 1<<3;
  static const int NP_FULL          = 1<<4;
  static const int NP_ORTHO         = 1<<5;
  static const int NP_TRI           = 1<<6;
  static const int NP_ATOMONLY      = 1<<7;
  static const int NP_MOLONLY       = 1<<8;
  static const int NP_NEWTON        = 1<<9;
  static const int NP_NEWTOFF       = 1<<10;
  static const int NP_GHOST         = 1<<11;
  static const int NP_SIZE          = 1<<12;
  static const int NP_ONESIDE       = 1<<13;
  static const int NP_RESPA         = 1<<14;
  static const int NP_BOND          = 1<<15;
  static const int NP_OMP           = 1<<16;
  static const int NP_INTEL         = 1<<17;
  static const int NP_KOKKOS_DEVICE = 1<<18;
  static const int NP_KOKKOS_HOST   = 1<<19;
  static const int NP_SSA           = 1<<20;
  static const int NP_COPY          = 1<<21;
  static const int NP_SKIP          = 1<<22;
  static const int NP_HALF_FULL     = 1<<23;
  static const int NP_OFF2ON        = 1<<24;
}

}

#endif

/* ERROR/WARNING messages:

E: Neighbor delay must be 0 or multiple of every setting

The delay and every parameters set via the neigh_modify command are
inconsistent.  If the delay setting is non-zero, then it must be a
multiple of the every setting.

E: Neighbor page size must be >= 10x the one atom setting

This is required to prevent wasting too much memory.

E: Invalid atom type in neighbor exclusion list

Atom types must range from 1 to Ntypes inclusive.

W: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies

This is because excluding specific pair interactions also excludes
them from long-range interactions which may not be the desired effect.
The special_bonds command handles this consistently by insuring
excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
consistently by both the short-range pair style and the long-range
solver.  This is not done for exclusions of charged atom pairs via the
neigh_modify exclude command.

E: Cannot request an occasional binned neighbor list with ghost info

UNDOCUMENTED

E: Requested neighbor bin option does not exist

UNDOCUMENTED

E: Requested neighbor stencil method does not exist

UNDOCUMENTED

E: Requested neighbor pair method does not exist

UNDOCUMENTED

E: Could not assign bin method to neighbor stencil

UNDOCUMENTED

E: Could not assign bin method to neighbor pair

UNDOCUMENTED

E: Could not assign stencil method to neighbor pair

UNDOCUMENTED

E: Neighbor include group not allowed with ghost neighbors

This is a current restriction within LAMMPS.

E: Too many local+ghost atoms for neighbor list

The number of nlocal + nghost atoms on a processor
is limited by the size of a 32-bit integer with 2 bits
removed for masking 1-2, 1-3, 1-4 neighbors.

E: Trying to build an occasional neighbor list before initialization completed

This is not allowed.  Source code caller needs to be modified.

E: Neighbor build one invoked on perpetual list

UNDOCUMENTED

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Invalid group ID in neigh_modify command

A group ID used in the neigh_modify command does not exist.

E: Neigh_modify include group != atom_modify first group

Self-explanatory.

E: Neigh_modify exclude molecule requires atom attribute molecule

Self-explanatory.

E: Unable to find group-group exclusion

UNDOCUMENTED

U: Neighbor multi not yet enabled for ghost neighbors

This is a current restriction within LAMMPS.

U: Neighbor multi not yet enabled for granular

Self-explanatory.

U: Neighbor multi not yet enabled for rRESPA

Self-explanatory.

U: Domain too large for neighbor bins

The domain has become extremely large so that neighbor bins cannot be
used.  Most likely, one or more atoms have been blown out of the
simulation box to a great distance.

U: Cannot use neighbor bins - box size << cutoff

Too many neighbor bins will be created.  This typically happens when
the simulation box is very small in some dimension, compared to the
neighbor cutoff.  Use the "nsq" style instead of "bin" style.

U: Too many neighbor bins

This is likely due to an immense simulation box that has blown up
to a large size.

*/