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cosmetic changes to CommTiled for comm multi style

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This commit is contained in:
Steve Plimpton
2020-07-27 16:15:41 -06:00
parent e982f418d3
commit 9db34bc18e
2 changed files with 218 additions and 197 deletions
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73
src/comm_tiled.cpp
View File

@ -73,9 +73,8 @@ CommTiled::~CommTiled()
memory->destroy(overlap);
deallocate_swap(nswap);
memory->sfree(rcbinfo);
if (mode == Comm::MULTI) {
memory->destroy(cutghostmulti);
}
if (mode == Comm::MULTI) memory->destroy(cutghostmulti);
}
/* ----------------------------------------------------------------------
@ -84,8 +83,6 @@ CommTiled::~CommTiled()
void CommTiled::init_buffers()
{
sendbox_multi = NULL;
cutghostmulti = NULL;
buf_send = buf_recv = NULL;
maxsend = maxrecv = BUFMIN;
grow_send(maxsend,2);
@ -98,6 +95,9 @@ void CommTiled::init_buffers()
allocate_swap(nswap);
rcbinfo = NULL;
cutghostmulti = NULL;
sendbox_multi = NULL;
}
/* ---------------------------------------------------------------------- */
@ -106,13 +106,10 @@ void CommTiled::init()
{
Comm::init();
// memory for multi-style communication
if (mode == Comm::MULTI) {
if (mode == Comm::SINGLE && cutghostmulti) memory->destroy(cutghostmulti);
if (mode == Comm::MULTI && !cutghostmulti)
memory->create(cutghostmulti,atom->ntypes+1,3,"comm:cutghostmulti");
}
if (mode == Comm::SINGLE && cutghostmulti) {
memory->destroy(cutghostmulti);
}
int bufextra_old = bufextra;
init_exchange();
@ -122,7 +119,6 @@ void CommTiled::init()
if (triclinic)
error->all(FLERR,"Cannot yet use comm_style tiled with triclinic box");
}
/* ----------------------------------------------------------------------
@ -133,7 +129,7 @@ void CommTiled::init()
void CommTiled::setup()
{
int i,j,n;
int ntypes = atom->ntypes;
// domain properties used in setup method and methods it calls
dimension = domain->dimension;
@ -144,6 +140,7 @@ void CommTiled::setup()
subhi = domain->subhi;
int *periodicity = domain->periodicity;
int ntypes = atom->ntypes;
// set function pointers
@ -185,7 +182,6 @@ void CommTiled::setup()
cutghost[0] = cutghost[1] = cutghost[2] = cut;
if ((periodicity[0] && cut > prd[0]) ||
(periodicity[1] && cut > prd[1]) ||
(dimension == 3 && periodicity[2] && cut > prd[2]))
@ -318,8 +314,10 @@ void CommTiled::setup()
// = obox in other 2 dims
// if sbox touches other proc's sub-box boundaries in lower dims,
// extend sbox in those lower dims to include ghost atoms
// single mode and multi mode
double oboxlo[3],oboxhi[3],sbox[6],sbox_multi[6];
if (mode == Comm::SINGLE) {
for (i = 0; i < noverlap; i++) {
pbc_flag[iswap][i] = 0;
@ -369,7 +367,8 @@ void CommTiled::setup()
memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
}
}
else{
if (mode == Comm::MULTI) {
for (i = 0; i < noverlap; i++) {
pbc_flag[iswap][i] = 0;
pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
@ -395,6 +394,7 @@ void CommTiled::setup()
sbox[4] = MIN(oboxhi[1],hi2[1]);
sbox[5] = MIN(oboxhi[2],hi2[2]);
}
for (int itype = 1; itype <= atom->ntypes; itype++) {
sbox_multi[0] = sbox[0];
sbox_multi[1] = sbox[1];
@ -404,27 +404,42 @@ void CommTiled::setup()
sbox_multi[5] = sbox[5];
if (idir == 0) {
sbox_multi[idim] = sublo[idim];
if (i < noverlap1) sbox_multi[3+idim] = MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
else sbox_multi[3+idim] = MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],subhi[idim]);
if (i < noverlap1)
sbox_multi[3+idim] =
MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
else
sbox_multi[3+idim] =
MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],
subhi[idim]);
} else {
if (i < noverlap1) sbox_multi[idim] = MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
else sbox_multi[idim] = MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],sublo[idim]);
if (i < noverlap1)
sbox_multi[idim] =
MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
else
sbox_multi[idim] =
MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],
sublo[idim]);
sbox_multi[3+idim] = subhi[idim];
}
if (idim >= 1) {
if (sbox_multi[0] == oboxlo[0]) sbox_multi[0] -= cutghostmulti[itype][idim];
if (sbox_multi[3] == oboxhi[0]) sbox_multi[3] += cutghostmulti[itype][idim];
if (sbox_multi[0] == oboxlo[0])
sbox_multi[0] -= cutghostmulti[itype][idim];
if (sbox_multi[3] == oboxhi[0])
sbox_multi[3] += cutghostmulti[itype][idim];
}
if (idim == 2) {
if (sbox_multi[1] == oboxlo[1]) sbox_multi[1] -= cutghostmulti[itype][idim];
if (sbox_multi[4] == oboxhi[1]) sbox_multi[4] += cutghostmulti[itype][idim];
if (sbox_multi[1] == oboxlo[1])
sbox_multi[1] -= cutghostmulti[itype][idim];
if (sbox_multi[4] == oboxhi[1])
sbox_multi[4] += cutghostmulti[itype][idim];
}
memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
}
}
}
iswap++;
}
}
@ -703,7 +718,7 @@ void CommTiled::reverse_comm()
atoms exchanged with procs that touch sub-box in each of 3 dims
send out atoms that have left my box, receive ones entering my box
atoms will be lost if not inside a touching proc's box
can happen if atom moves outside of non-periodic bounary
can happen if atom moves outside of non-periodic boundary
or if atom moves more than one proc away
this routine called before every reneighboring
for triclinic, atoms must be in lamda coords (0-1) before exchange is called
@ -864,13 +879,14 @@ void CommTiled::borders()
// for x-dim swaps, check owned atoms
// for yz-dim swaps, check owned and ghost atoms
// store sent atom indices in sendlist for use in future timesteps
// NOTE: assume SINGLE mode, add logic for MULTI mode later
// single mode and multi mode
x = atom->x;
if (iswap % 2 == 0) nlast = atom->nlocal + atom->nghost;
ncountall = 0;
for (m = 0; m < nsendproc[iswap]; m++) {
if (mode == Comm::SINGLE) {
bbox = sendbox[iswap][m];
xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
@ -910,8 +926,9 @@ void CommTiled::borders()
sendnum[iswap][m] = ncount;
smaxone = MAX(smaxone,ncount);
ncountall += ncount;
}
else{
} else {
int* type=atom->type;
int itype;
ncount = 0;
@ -962,6 +979,7 @@ void CommTiled::borders()
ncountall += ncount;
}
}
smaxall = MAX(smaxall,ncountall);
// send sendnum counts to procs who recv from me except self
@ -2136,6 +2154,7 @@ void CommTiled::deallocate_swap(int n)
memory->destroy(pbc[i]);
memory->destroy(sendbox[i]);
memory->destroy(sendbox_multi[i]);
delete [] maxsendlist[i];
for (int j = 0; j < nprocmax[i]; j++) memory->destroy(sendlist[i][j]);

6
src/comm_tiled.h
View File

@ -69,14 +69,16 @@ class CommTiled : public Comm {
int **size_reverse_recv; // # of values to recv in each reverse swap/proc
int **forward_recv_offset; // forward comm offsets in buf_recv per swap/proc
int **reverse_recv_offset; // reverse comm offsets in buf_recv per swap/proc
double **cutghostmulti; // cutghost on a per-type basis
int ***sendlist; // list of atoms to send per swap/proc
int **maxsendlist; // max size of send list per swap/proc
int **pbc_flag; // general flag for sending atoms thru PBC
int ***pbc; // dimension flags for PBC adjustments
double ***sendbox; // bounding box of atoms to send per swap/proc
double ****sendbox_multi; // bounding box of atoms to send per swap/proc for multi comm
double **cutghostmulti; // cutghost on a per-type basis
double ****sendbox_multi; // bounding box of atoms to send
// per swap/proc for multi comm
// exchange comm info, proc lists do not include self