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lammps/src/comm.h
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comm.h
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/* ----------------------------------------------------------------------
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 me,nprocs; // proc info
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
int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not
int uniform; // 1 = equal subdomains, 0 = load-balanced
double *xsplit,*ysplit,*zsplit; // fractional (0-1) sub-domain sizes
double cutghost[3]; // cutoffs used for acquiring ghost atoms
double cutghostuser; // user-specified ghost cutoff
int ***grid2proc; // which proc owns i,j,k loc in 3d grid
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 nthreads; // OpenMP threads per MPI process
Comm(class LAMMPS *);
virtual ~Comm();
virtual void init();
virtual void set_proc_grid(int outflag = 1); // setup 3d grid of procs
virtual void setup(); // setup 3d comm pattern
virtual void forward_comm(int dummy = 0); // forward comm of atom coords
virtual void reverse_comm(); // reverse comm of forces
virtual void exchange(); // move atoms to new procs
virtual void borders(); // setup list of atoms to comm
virtual void forward_comm_pair(class Pair *); // forward comm from a Pair
virtual void reverse_comm_pair(class Pair *); // reverse comm from a Pair
virtual void forward_comm_fix(class Fix *); // forward comm from a Fix
virtual void reverse_comm_fix(class Fix *); // reverse comm from a Fix
virtual void forward_comm_variable_fix(class Fix *); // variable-size variant
virtual void reverse_comm_variable_fix(class Fix *); // variable-size variant
virtual void forward_comm_compute(class Compute *); // forward from a Compute
virtual void reverse_comm_compute(class Compute *); // reverse from a Compute
virtual void forward_comm_dump(class Dump *); // forward comm from a Dump
virtual void reverse_comm_dump(class Dump *); // reverse comm from a Dump
void forward_comm_array(int, double **); // forward comm of array
void ring(int, int, void *, int, void (*)(int, char *), // ring comm
void *, int self = 1);
int read_lines_from_file(FILE *, int, int, char *); // read/bcast file lines
virtual void set(int, char **); // set communication style
void set_processors(int, char **); // set 3d processor grid attributes
virtual bigint memory_usage();
protected:
int style; // single vs multi-type comm
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 triclinic; // 0 if domain is orthog, 1 if triclinic
int maxswap; // max # of swaps memory is allocated for
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 *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-type swap
double **cutghostmulti; // cutghost on a per-type basis
int *pbc_flag; // general flag for sending atoms thru PBC
int **pbc; // dimension flags for PBC adjustments
int comm_x_only,comm_f_only; // 1 if only exchange x,f in for/rev comm
int map_style; // non-0 if global->local mapping is done
int bordergroup; // only communicate this group in borders
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
int *firstrecv; // where to put 1st recv atom in each swap
int **sendlist; // list of atoms to send in each swap
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 maxforward,maxreverse; // max # of datums in forward/reverse comm
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 and multi arrays
virtual void allocate_swap(int); // allocate swap arrays
virtual void allocate_multi(int); // allocate multi arrays
virtual void free_swap(); // free swap arrays
virtual void free_multi(); // free multi arrays
};
}
#endif
/* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP pacakge.
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.
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 communicate command
Self-explanatory.
E: Communicate group != atom_modify first group
Self-explanatory.
E: Invalid cutoff in communicate command
Specified cutoff must be >= 0.0.
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.
*/
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