(81f82157) · Commits · 郑智淋 / lammps

src/neighbor.cpp

+21 −6

Original line number	Diff line number	Diff line
		@@ -19,8 +19,8 @@
		#include "math.h"
		#include "stdlib.h"
		#include "string.h"
		#include "limits.h"
		#include "neighbor.h"
		#include "lmptype.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "atom.h"
		@@ -284,6 +284,13 @@ void Neighbor::init()

		if (force->kspace) special_flag[1] = special_flag[2] = special_flag[3] = 2;

		// maxwt = max multiplicative factor on atom indices stored in neigh list

		maxwt = 0;
		if (special_flag[1] == 2) maxwt = 2;
		if (special_flag[2] == 2) maxwt = 3;
		if (special_flag[3] == 2) maxwt = 4;

		// rRESPA cutoffs

		int respa = 0;
		@@ -1060,6 +1067,14 @@ void Neighbor::build()
		bins = (int ) memory->smalloc(maxbinsizeof(int),"bins");
		}

		// check that pairwise lists with special bond weighting will not overflow

		if (atom->molecular && maxwt && nblist) {
		bigint max = maxwt * static_cast<bigint> (atom->nlocal + atom->nghost);
		if (max > MAXSMALLINT)
		error->one("Weighted neighbor list values are too big");
		}

		// invoke building of pair and molecular neighbor lists
		// only for pairwise lists with buildflag set

		@@ -1176,8 +1191,8 @@ void Neighbor::setup_bins()

		// test for too many global bins in any dimension due to huge global domain

		if (bbox[0]binsizeinv > INT_MAX \|\| bbox[1]binsizeinv > INT_MAX \|\|
		bbox[2]*binsizeinv > INT_MAX)
		if (bbox[0]binsizeinv > MAXSMALLINT \|\| bbox[1]binsizeinv > MAXSMALLINT \|\|
		bbox[2]*binsizeinv > MAXSMALLINT)
		error->all("Domain too large for neighbor bins");

		// create actual bins
		@@ -1259,9 +1274,9 @@ void Neighbor::setup_bins()

		// memory for bin ptrs

		if (1.0mbinxmbiny*mbinz > INT_MAX) error->one("Too many neighbor bins");

		mbins = mbinxmbinymbinz;
		bigint bbin = mbinxmbinymbinz;
		if (bbin > MAXSMALLINT) error->one("Too many neighbor bins");
		mbins = bbin;
		if (mbins > maxhead) {
		maxhead = mbins;
		memory->sfree(binhead);

src/neighbor.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -77,6 +77,7 @@ class Neighbor : protected Pointers {

		int maxlocal; // size of atom-based NeighList arrays
		int maxbond,maxangle,maxdihedral,maximproper; // size of bond lists
		int maxwt; // max weighting factor applied + 1

		int build_once; // 1 if only build lists once per run
		int must_check; // 1 if must check other classes to reneigh

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