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rLAMMPS lammps
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
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
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
();
// 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_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
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
int
need
[
3
];
// procs I need atoms from in each 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
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
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:
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: Cannot use processors part command without using partitions
UNDOCUMENTED
E: Invalid partitions in processors part command
UNDOCUMENTED
E: Sending partition in processors part command is already a sender
UNDOCUMENTED
E: Receiving partition in processors part command is already a receiver
UNDOCUMENTED
E: Processors grid numa and map style are incompatible
UNDOCUMENTED
E: Processors part option and grid style are incompatible
UNDOCUMENTED
*/
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