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lammps/src/comm.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.
------------------------------------------------------------------------- */
#ifndef LMP_COMM_H
#define LMP_COMM_H
#include "pointers.h"
namespace LAMMPS_NS {
class Comm : protected Pointers {
public:
int style; // comm pattern: 0 = 6-way stencil, 1 = irregular tiling
int layout; // LAYOUT_UNIFORM = equal-sized bricks
// LAYOUT_NONUNIFORM = logical bricks, but diff sizes via LB
// LAYOUT_TILED = general tiling, due to RCB LB
int mode; // 0 = single cutoff, 1 = multi-type cutoff
int me,nprocs; // proc info
int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not
double cutghost[3]; // cutoffs used for acquiring ghost atoms
double cutghostuser; // user-specified ghost cutoff (mode == 0)
double *cutusermulti; // per type user ghost cutoff (mode == 1)
int recv_from_partition; // recv proc layout from this partition
int send_to_partition; // send my proc layout to this partition
// -1 if no recv or send
int other_partition_style; // 0 = recv layout dims must be multiple of
// my layout dims
int maxexchange_atom; // max contribution to exchange from AtomVec
int maxexchange_fix; // max contribution to exchange from Fixes
int nthreads; // OpenMP threads per MPI process
// public settings specific to layout = UNIFORM, NONUNIFORM
int procgrid[3]; // procs assigned in each dim of 3d grid
int user_procgrid[3]; // user request for procs in each dim
int myloc[3]; // which proc I am in each dim
int procneigh[3][2]; // my 6 neighboring procs, 0/1 = left/right
double *xsplit,*ysplit,*zsplit; // fractional (0-1) sub-domain sizes
int ***grid2proc; // which proc owns i,j,k loc in 3d grid
// public settings specific to layout = TILED
int rcbnew; // 1 if just reset by rebalance, else 0
double mysplit[3][2]; // fractional (0-1) bounds of my sub-domain
double rcbcutfrac; // fractional RCB cut by this proc
int rcbcutdim; // dimension of RCB cut
// methods
Comm(class LAMMPS *);
virtual ~Comm();
// NOTE: copy_arrays is called from a constructor and must not be made virtual
void copy_arrays(class Comm *);
virtual void init();
void modify_params(int, char **);
void set_processors(int, char **); // set 3d processor grid attributes
virtual void set_proc_grid(int outflag = 1); // setup 3d grid of procs
virtual void setup() = 0; // setup 3d comm pattern
virtual void forward_comm(int dummy = 0) = 0; // forward comm of atom coords
virtual void reverse_comm() = 0; // reverse comm of forces
virtual void exchange() = 0; // move atoms to new procs
virtual void borders() = 0; // setup list of atoms to comm
// forward/reverse comm from a Pair, Fix, Compute, Dump
virtual void forward_comm_pair(class Pair *) = 0;
virtual void reverse_comm_pair(class Pair *) = 0;
virtual void forward_comm_fix(class Fix *, int size=0) = 0;
virtual void reverse_comm_fix(class Fix *, int size=0) = 0;
virtual void reverse_comm_fix_variable(class Fix *) = 0;
virtual void forward_comm_compute(class Compute *) = 0;
virtual void reverse_comm_compute(class Compute *) = 0;
virtual void forward_comm_dump(class Dump *) = 0;
virtual void reverse_comm_dump(class Dump *) = 0;
// forward comm of an array
// exchange of info on neigh stencil
// set processor mapping options
virtual void forward_comm_array(int, double **) = 0;
virtual int exchange_variable(int, double *, double *&) = 0;
int binary(double, int, double *);
// map a point to a processor, based on current decomposition
virtual void coord2proc_setup() {}
virtual int coord2proc(double *, int &, int &, int &);
// memory usage
virtual bigint memory_usage() = 0;
// non-virtual functions common to all Comm styles
void ring(int, int, void *, int, void (*)(int, char *),
void *, int self = 1);
int read_lines_from_file(FILE *, int, int, char *);
int read_lines_from_file_universe(FILE *, int, int, char *);
protected:
int bordergroup; // only communicate this group in borders
int triclinic; // 0 if domain is orthog, 1 if triclinic
int map_style; // non-0 if global->local mapping is done
int comm_x_only,comm_f_only; // 1 if only exchange x,f in for/rev comm
int size_forward; // # of per-atom datums in forward comm
int size_reverse; // # of datums in reverse comm
int size_border; // # of datums in forward border comm
int maxforward,maxreverse; // max # of datums in forward/reverse comm
int maxexchange; // max # of datums/atom in exchange comm
int gridflag; // option for creating 3d grid
int mapflag; // option for mapping procs to 3d grid
char xyz[4]; // xyz mapping of procs to 3d grid
char *customfile; // file with custom proc map
char *outfile; // proc grid/map output file
int otherflag; // 1 if this partition dependent on another
int other_style; // style of dependency
int other_procgrid[3]; // proc layout of another partition
int other_coregrid[3]; // core layout of another partition
int ncores; // # of cores per node
int coregrid[3]; // 3d grid of cores within a node
int user_coregrid[3]; // user request for cores in each dim
};
}
#endif
/* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP package.
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 in comm_modify command
Self-explanatory.
E: Comm_modify group != atom_modify first group
Self-explanatory.
E: Use cutoff/multi keyword to set cutoff in multi mode
Mode is multi so cutoff keyword cannot be used.
E: Invalid cutoff in comm_modify command
Specified cutoff must be >= 0.0.
E: Use cutoff keyword to set cutoff in single mode
Mode is single so cutoff/multi keyword cannot be used.
E: Cannot set cutoff/multi before simulation box is defined
Self-explanatory.
E: Specified processors != physical processors
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
E: Cannot use processors part command without using partitions
See the command-line -partition switch.
E: Invalid partitions in processors part command
Valid partitions are numbered 1 to N and the sender and receiver
cannot be the same partition.
E: Sending partition in processors part command is already a sender
Cannot specify a partition to be a sender twice.
E: Receiving partition in processors part command is already a receiver
Cannot specify a partition to be a receiver twice.
E: Processors grid numa and map style are incompatible
Using numa for gstyle in the processors command requires using
cart for the map option.
E: Processors part option and grid style are incompatible
Cannot use gstyle numa or custom with the part option.
E: Bad grid of processors
The 3d grid of processors defined by the processors command does not
match the number of processors LAMMPS is being run on.
E: Processor count in z must be 1 for 2d simulation
Self-explanatory.
*/
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