cosmetic changes to CommTiled for comm multi style (9db34bc1) · Commits · 郑智淋 / lammps

src/comm_tiled.cpp

+224 −205

Original line number	Diff line number	Diff line
		@@ -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]);

src/comm_tiled.h

+4 −2

Original line number	Diff line number	Diff line
		@@ -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

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