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Merge pull request #1556 from lammps/bug-maxexchange

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more robust version of atom exchange size
This commit is contained in:
Axel Kohlmeyer
2019-07-30 17:09:18 -04:00
committed by GitHub
parent e3b1673c8c 3548551479
commit 11a3fd6ce4
21 changed files with 186 additions and 89 deletions
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1
src/BODY/body_nparticle.cpp
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@ -46,6 +46,7 @@ BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) :
icp = new MyPoolChunk<int>(1,1);
dcp = new MyPoolChunk<double>(3*nmin,3*nmax);
maxexchange = 1 + 3*nmax; // icp max + dcp max
memory->create(imflag,nmax,"body/nparticle:imflag");
memory->create(imdata,nmax,4,"body/nparticle:imdata");

1
src/BODY/body_rounded_polygon.cpp
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@ -63,6 +63,7 @@ BodyRoundedPolygon::BodyRoundedPolygon(LAMMPS *lmp, int narg, char **arg) :
icp = new MyPoolChunk<int>(1,1);
dcp = new MyPoolChunk<double>(3*nmin+2*nmin+1+1,3*nmax+2*nmax+1+1);
maxexchange = 1 + 3*nmax+2*nmax+1+1; // icp max + dcp max
memory->create(imflag,nmax,"body/rounded/polygon:imflag");
memory->create(imdata,nmax,7,"body/nparticle:imdata");

1
src/BODY/body_rounded_polyhedron.cpp
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@ -63,6 +63,7 @@ BodyRoundedPolyhedron::BodyRoundedPolyhedron(LAMMPS *lmp, int narg, char **arg)
icp = new MyPoolChunk<int>(1,3);
dcp = new MyPoolChunk<double>(3*nmin+2+1+1,
3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1);
maxexchange = 3 + 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1; // icp max + dcp max
memory->create(imflag,2*nmax,"body/rounded/polyhedron:imflag");
memory->create(imdata,2*nmax,7,"body/polyhedron:imdata");

2
src/KOKKOS/fix_neigh_history_kokkos.cpp
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@ -99,7 +99,7 @@ void FixNeighHistoryKokkos<DeviceType>::pre_exchange()
copymode = 0;
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner+1;
}
/* ---------------------------------------------------------------------- */

11
src/USER-OMP/fix_neigh_history_omp.cpp
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@ -171,6 +171,8 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
}
// set maxpartner = max # of partners of any owned atom
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = m = 0;
for (i = lfrom; i < lto; i++)
m = MAX(m,npartner[i]);
@ -180,7 +182,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided()
#endif
{
maxpartner = MAX(m,maxpartner);
comm->maxexchange_fix =MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner+1;
}
}
@ -343,6 +345,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
}
// set maxpartner = max # of partners of any owned atom
// maxexchange = max # of values for any Comm::exchange() atom
m = 0;
for (i = lfrom; i < lto; i++)
m = MAX(m,npartner[i]);
@ -352,7 +355,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
#endif
{
maxpartner = MAX(m,maxpartner);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner+1;
}
}
@ -481,6 +484,8 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
}
// set maxpartner = max # of partners of any owned atom
// maxexchange = max # of values for any Comm::exchange() atom
m = 0;
for (i = lfrom; i < lto; i++)
m = MAX(m,npartner[i]);
@ -490,7 +495,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton()
#endif
{
maxpartner = MAX(m,maxpartner);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner+1;
}
}
}

2
src/atom_vec.cpp
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@ -33,6 +33,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
mass_type = dipole_type = 0;
forceclearflag = 0;
size_data_bonus = 0;
maxexchange = 0;
kokkosable = 0;
nargcopy = 0;

2
src/atom_vec.h
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@ -38,6 +38,8 @@ class AtomVec : protected Pointers {
int size_data_vel; // number of values in Velocity line
int size_data_bonus; // number of values in Bonus line
int xcol_data; // column (1-N) where x is in Atom line
int maxexchange; // max size of exchanged atom
// only needs to be set if size > BUFEXTRA
class Molecule **onemols; // list of molecules for style template
int nset; // # of molecules in list

3
src/atom_vec_hybrid.cpp
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@ -93,6 +93,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
size_data_atom = 5;
size_data_vel = 4;
xcol_data = 3;
maxexchange = 0;
for (int k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == 1 && molecular == 2) ||
@ -118,6 +119,8 @@ void AtomVecHybrid::process_args(int narg, char **arg)
size_border += styles[k]->size_border - 6;
size_data_atom += styles[k]->size_data_atom - 5;
size_data_vel += styles[k]->size_data_vel - 4;
maxexchange += styles[k]->maxexchange;
}
size_velocity = 3;

2
src/body.h
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@ -27,6 +27,8 @@ class Body : protected Pointers {
char *style;
int size_forward; // max extra values packed for comm
int size_border; // max extra values packed for border comm
int maxexchange; // max size of exchanged atom
AtomVecBody *avec; // ptr to class that stores body bonus info
Body(class LAMMPS *, int, char **);

40
src/comm.cpp
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@ -41,7 +41,7 @@
using namespace LAMMPS_NS;
#define BUFMIN 1000 // also in comm styles
#define BUFEXTRA 1024
enum{ONELEVEL,TWOLEVEL,NUMA,CUSTOM};
enum{CART,CARTREORDER,XYZ};
@ -67,7 +67,10 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
outfile = NULL;
recv_from_partition = send_to_partition = -1;
otherflag = 0;
maxexchange_atom = maxexchange_fix = 0;
maxexchange = maxexchange_atom = maxexchange_fix = 0;
maxexchange_fix_dynamic = 0;
bufextra = BUFEXTRA;
grid2proc = NULL;
xsplit = ysplit = zsplit = NULL;
@ -227,6 +230,39 @@ void Comm::init()
if (force->newton == 0) maxreverse = 0;
if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse_off);
// maxexchange_atom = size of an exchanged atom, set by AtomVec
// only needs to be set if size > BUFEXTRA
// maxexchange_fix_dynamic = 1 if any fix sets its maxexchange dynamically
maxexchange_atom = atom->avec->maxexchange;
int nfix = modify->nfix;
Fix **fix = modify->fix;
maxexchange_fix_dynamic = 0;
for (int i = 0; i < nfix; i++)
if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
}
/* ----------------------------------------------------------------------
set maxexchange based on AtomVec and fixes
------------------------------------------------------------------------- */
void Comm::init_exchange()
{
int nfix = modify->nfix;
Fix **fix = modify->fix;
int onefix;
maxexchange_fix = 0;
for (int i = 0; i < nfix; i++) {
onefix = fix[i]->maxexchange;
maxexchange_fix = MAX(maxexchange_fix,onefix);
}
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
}
/* ----------------------------------------------------------------------

15
src/comm.h
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@ -38,9 +38,8 @@ class Comm : protected Pointers {
// -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
int nthreads; // OpenMP threads per MPI process
// public settings specific to layout = UNIFORM, NONUNIFORM
@ -132,8 +131,13 @@ class Comm : protected Pointers {
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 maxforward,maxreverse; // max # of datums in forward/reverse comm
int maxexchange; // max size of one exchanged atom
int maxexchange_atom; // contribution to maxexchange from AtomVec
int maxexchange_fix; // static contribution to maxexchange from Fixes
int maxexchange_fix_dynamic; // 1 if a fix has a dynamic contribution
int bufextra; // augment send buf size for an exchange atom
int gridflag; // option for creating 3d grid
int mapflag; // option for mapping procs to 3d grid
@ -149,6 +153,7 @@ class Comm : protected Pointers {
int coregrid[3]; // 3d grid of cores within a node
int user_coregrid[3]; // user request for cores in each dim
void init_exchange();
int rendezvous_irregular(int, char *, int, int, int *,
int (*)(int, char *, int &, int *&, char *&, void *),
int, char *&, int, void *, int);

53
src/comm_brick.cpp
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@ -33,8 +33,7 @@
using namespace LAMMPS_NS;
#define BUFFACTOR 1.5
#define BUFMIN 1000
#define BUFEXTRA 1000
#define BUFMIN 1024
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
@ -101,17 +100,9 @@ void CommBrick::init_buffers()
multilo = multihi = NULL;
cutghostmulti = NULL;
// bufextra = max size of one exchanged atom
// = allowed overflow of sendbuf in exchange()
// atomvec, fix reset these 2 maxexchange values if needed
// only necessary if their size > BUFEXTRA
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
maxsend = BUFMIN;
memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
maxrecv = BUFMIN;
buf_send = buf_recv = NULL;
maxsend = maxrecv = BUFMIN;
grow_send(maxsend,2);
memory->create(buf_recv,maxrecv,"comm:buf_recv");
nswap = 0;
@ -132,6 +123,10 @@ void CommBrick::init()
{
Comm::init();
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
// memory for multi-style communication
if (mode == Comm::MULTI && multilo == NULL) {
@ -597,15 +592,14 @@ void CommBrick::exchange()
atom->nghost = 0;
atom->avec->clear_bonus();
// insure send buf is large enough for single atom
// bufextra = max size of one atom = allowed overflow of sendbuf
// fixes can change per-atom size requirement on-the-fly
// insure send buf has extra space for a single atom
// only need to reset if a fix can dynamically add to size of single atom
int bufextra_old = bufextra;
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
if (bufextra > bufextra_old)
grow_send(maxsend+bufextra,1);
if (maxexchange_fix_dynamic) {
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
}
// subbox bounds for orthogonal or triclinic
@ -1346,18 +1340,23 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf)
/* ----------------------------------------------------------------------
realloc the size of the send buffer as needed with BUFFACTOR and bufextra
if flag = 1, realloc
if flag = 0, don't need to realloc with copy, just free/malloc
flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
flag = 1, realloc with BUFFACTOR
flag = 2, free/malloc w/out BUFFACTOR
------------------------------------------------------------------------- */
void CommBrick::grow_send(int n, int flag)
{
maxsend = static_cast<int> (BUFFACTOR * n);
if (flag)
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
else {
if (flag == 0) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->destroy(buf_send);
memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
} else if (flag == 1) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
} else {
memory->destroy(buf_send);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
}
}

1
src/comm_brick.h
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@ -74,7 +74,6 @@ class CommBrick : public Comm {
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 bufextra; // extra space beyond maxsend in send buffer
int smax,rmax; // max size in atoms of single borders send/recv
// NOTE: init_buffers is called from a constructor and must not be made virtual

53
src/comm_tiled.cpp
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@ -30,8 +30,7 @@ using namespace LAMMPS_NS;
#define BUFFACTOR 1.5
#define BUFFACTOR 1.5
#define BUFMIN 1000
#define BUFEXTRA 1000
#define BUFMIN 1024
#define EPSILON 1.0e-6
#define DELTA_PROCS 16
@ -78,17 +77,9 @@ CommTiled::~CommTiled()
void CommTiled::init_buffers()
{
// bufextra = max size of one exchanged atom
// = allowed overflow of sendbuf in exchange()
// atomvec, fix reset these 2 maxexchange values if needed
// only necessary if their size > BUFEXTRA
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
maxsend = BUFMIN;
memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
maxrecv = BUFMIN;
buf_send = buf_recv = NULL;
maxsend = maxrecv = BUFMIN;
grow_send(maxsend,2);
memory->create(buf_recv,maxrecv,"comm:buf_recv");
maxoverlap = 0;
@ -106,6 +97,10 @@ void CommTiled::init()
{
Comm::init();
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
// temporary restrictions
if (triclinic)
@ -646,15 +641,14 @@ void CommTiled::exchange()
atom->nghost = 0;
atom->avec->clear_bonus();
// insure send buf is large enough for single atom
// bufextra = max size of one atom = allowed overflow of sendbuf
// fixes can change per-atom size requirement on-the-fly
// insure send buf has extra space for a single atom
// only need to reset if a fix can dynamically add to size of single atom
int bufextra_old = bufextra;
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
if (bufextra > bufextra_old)
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
if (maxexchange_fix_dynamic) {
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
}
// domain properties used in exchange method and methods it calls
// subbox bounds for orthogonal or triclinic
@ -1812,18 +1806,23 @@ int CommTiled::coord2proc(double *x, int &igx, int &igy, int &igz)
/* ----------------------------------------------------------------------
realloc the size of the send buffer as needed with BUFFACTOR and bufextra
if flag = 1, realloc
if flag = 0, don't need to realloc with copy, just free/malloc
flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
flag = 1, realloc with BUFFACTOR
flag = 2, free/malloc w/out BUFFACTOR
------------------------------------------------------------------------- */
void CommTiled::grow_send(int n, int flag)
{
maxsend = static_cast<int> (BUFFACTOR * n);
if (flag)
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
else {
if (flag == 0) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->destroy(buf_send);
memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
} else if (flag == 1) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
} else {
memory->destroy(buf_send);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
}
}

1
src/comm_tiled.h
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@ -88,7 +88,6 @@ class CommTiled : public Comm {
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 bufextra; // extra space beyond maxsend in send buffer
int smaxone,rmaxone; // max size in atoms of single borders send/recv
int smaxall,rmaxall; // max size in atoms of any borders send/recv
// for comm to all procs in one swap

2
src/fix.cpp
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@ -77,6 +77,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
enforce2d_flag = 0;
respa_level_support = 0;
respa_level = -1;
maxexchange = 0;
maxexchange_dynamic = 0;
scalar_flag = vector_flag = array_flag = 0;
peratom_flag = local_flag = 0;

2
src/fix.h
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@ -56,6 +56,8 @@ class Fix : protected Pointers {
int enforce2d_flag; // 1 if has enforce2d method
int respa_level_support; // 1 if fix supports fix_modify respa
int respa_level; // which respa level to apply fix (1-Nrespa)
int maxexchange; // max # of per-atom values for Comm::exchange()
int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists

16
src/fix_neigh_history.cpp
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@ -40,6 +40,7 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) :
restart_peratom = 1;
create_attribute = 1;
maxexchange_dynamic = 1;
newton_pair = force->newton_pair;
@ -294,11 +295,11 @@ void FixNeighHistory::pre_exchange_onesided()
}
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -422,11 +423,11 @@ void FixNeighHistory::pre_exchange_newton()
comm->reverse_comm_fix_variable(this);
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -529,11 +530,11 @@ void FixNeighHistory::pre_exchange_no_newton()
}
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -794,9 +795,6 @@ void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf)
int FixNeighHistory::pack_exchange(int i, double *buf)
{
// NOTE: how do I know comm buf is big enough if extreme # of touching neighs
// Comm::BUFEXTRA may need to be increased
int m = 0;
buf[m++] = npartner[i];
for (int n = 0; n < npartner[i]; n++) {

1
src/fix_store.cpp
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@ -105,6 +105,7 @@ vstore(NULL), astore(NULL), rbuf(NULL)
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < nvalues; j++)
astore[i][j] = 0.0;
maxexchange = nvalues;
}
}

64
src/irregular.cpp
View File

@ -18,6 +18,8 @@
#include "atom_vec.h"
#include "domain.h"
#include "comm.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
using namespace LAMMPS_NS;
@ -34,8 +36,8 @@ static int compare_standalone(const int, const int, void *);
#endif
#define BUFFACTOR 1.5
#define BUFMIN 1000
#define BUFEXTRA 1000
#define BUFMIN 1024
#define BUFEXTRA 1024
/* ---------------------------------------------------------------------- */
@ -68,9 +70,10 @@ Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp)
// initialize buffers for migrate atoms, not used for datum comm
// these can persist for multiple irregular operations
maxsend = BUFMIN;
memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
maxrecv = BUFMIN;
buf_send = buf_recv = NULL;
maxsend = maxrecv = BUFMIN;
bufextra = BUFEXTRA;
grow_send(maxsend,2);
memory->create(buf_recv,maxrecv,"comm:buf_recv");
}
@ -102,6 +105,13 @@ Irregular::~Irregular()
void Irregular::migrate_atoms(int sortflag, int preassign, int *procassign)
{
// check if buf_send needs to be extended due to atom style or per-atom fixes
// same as in Comm::exchange()
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
// clear global->local map since atoms move to new procs
// clear old ghosts so map_set() at end will operate only on local atoms
// exchange() doesn't need to clear ghosts b/c borders()
@ -982,24 +992,52 @@ void Irregular::destroy_data()
}
/* ----------------------------------------------------------------------
realloc the size of the send buffer as needed with BUFFACTOR & BUFEXTRA
if flag = 1, realloc
if flag = 0, don't need to realloc with copy, just free/malloc
set bufextra based on AtomVec and fixes
similar to Comm::init_exchange()
------------------------------------------------------------------------- */
void Irregular::init_exchange()
{
int nfix = modify->nfix;
Fix **fix = modify->fix;
int onefix;
int maxexchange_fix = 0;
for (int i = 0; i < nfix; i++) {
onefix = fix[i]->maxexchange;
maxexchange_fix = MAX(maxexchange_fix,onefix);
}
int maxexchange = atom->avec->maxexchange + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
}
/* ----------------------------------------------------------------------
realloc the size of the send buffer as needed with BUFFACTOR and bufextra
flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
flag = 1, realloc with BUFFACTOR
flag = 2, free/malloc w/out BUFFACTOR
same as Comm::grow_send()
------------------------------------------------------------------------- */
void Irregular::grow_send(int n, int flag)
{
maxsend = static_cast<int> (BUFFACTOR * n);
if (flag)
memory->grow(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
else {
if (flag == 0) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->destroy(buf_send);
memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
} else if (flag == 1) {
maxsend = static_cast<int> (BUFFACTOR * n);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
} else {
memory->destroy(buf_send);
memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
}
}
/* ----------------------------------------------------------------------
free/malloc the size of the recv buffer as needed with BUFFACTOR
same as Comm::grow_recv()
------------------------------------------------------------------------- */
void Irregular::grow_recv(int n)

2
src/irregular.h
View File

@ -44,6 +44,7 @@ class Irregular : protected Pointers {
int triclinic;
int map_style;
int bufextra; // augment send buf size for a migrating atom
int maxsend,maxrecv; // size of buf send/recv in # of doubles
double *buf_send,*buf_recv; // bufs used in migrate_atoms
int maxdbuf; // size of double buf in bytes
@ -92,6 +93,7 @@ class Irregular : protected Pointers {
int binary(double, int, double *);
void init_exchange(); // reset bufxtra
void grow_send(int,int); // reallocate send buffer
void grow_recv(int); // free/allocate recv buffer
};