Merge pull request #928 from akohlmey/fix-rcb-balance-issue (6663fbeb) · Commits · 郑智淋 / lammps

doc/src/compute_property_local.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -19,8 +19,8 @@ one or more attributes may be appended :l
		patom1 patom2 ptype1 ptype2
		batom1 batom2 btype
		aatom1 aatom2 aatom3 atype
		datom1 datom2 datom3 dtype
		iatom1 iatom2 iatom3 itype :pre
		datom1 datom2 datom3 datom4 dtype
		iatom1 iatom2 iatom3 iatom4 itype :pre

		natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
		ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)

+15 −0

Original line number	Diff line number	Diff line
		@@ -647,6 +647,21 @@ int *Balance::bisection(int sortflag)
		double *shrinklo = &shrinkall[0];
		double *shrinkhi = &shrinkall[3];

		// if shrink size in any dim is zero, use box size in that dim

		if (shrinklo[0] == shrinkhi[0]) {
		shrinklo[0] = boxlo[0];
		shrinkhi[0] = boxhi[0];
		}
		if (shrinklo[1] == shrinkhi[1]) {
		shrinklo[1] = boxlo[1];
		shrinkhi[1] = boxhi[1];
		}
		if (shrinklo[2] == shrinkhi[2]) {
		shrinklo[2] = boxlo[2];
		shrinkhi[2] = boxhi[2];
		}

		// invoke RCB
		// then invert() to create list of proc assignments for my atoms
		// NOTE: (3/2017) can remove undocumented "old" option at some point

+3 −1

Original line number	Diff line number	Diff line
		@@ -241,9 +241,11 @@ void RCB::compute(int dimension, int n, double *x, double wt,
		// dim_select = selected cut dimension
		// valuehalf_select = valuehalf in that dimension
		// dotmark_select = dot markings in that dimension
		// initialize largest = -1.0 to insure a cut in some dim is accepted
		// e.g. if current recursed box is size 0 in all dims

		int dim_select = -1;
		double largest = 0.0;
		double largest = -1.0;

		for (dim = 0; dim < dimension; dim++) {