Merge pull request #488 from lammps/neigh_occasional_bugfix (95dae973) · Commits · 郑智淋 / lammps

doc/src/pair_yukawa_colloid.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -35,7 +35,7 @@ cutoff.
		In contrast to "pair_style yukawa"_pair_yukawa.html, this functional
		form arises from the Coulombic interaction between two colloid
		particles, screened due to the presence of an electrolyte, see the
		book by "Safran"_#Safran for a derivation in the context of DVLO
		book by "Safran"_#Safran for a derivation in the context of DLVO
		theory. "Pair_style yukawa"_pair_yukawa.html is a screened Coulombic
		potential between two point-charges and uses no such approximation.

+0 −3

Original line number	Diff line number	Diff line
		@@ -286,9 +286,6 @@ void FixQEq::setup_pre_force(int vflag)
		if (force->newton_pair == 0)
		error->all(FLERR,"QEQ with 'newton pair off' not supported");

		// should not be needed
		// neighbor->build_one(list);

		deallocate_storage();
		allocate_storage();

+3 −0

Original line number	Diff line number	Diff line
		@@ -76,6 +76,7 @@ void NBinSSA::bin_atoms()
		if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR
		if (mask[i] & bitmask) {
		ibin = coord2bin(x[i]);
		atom2bin[i] = ibin;
		bins_ssa[i] = gbinhead_ssa[ibin];
		gbinhead_ssa[ibin] = i;
		}
		@@ -84,12 +85,14 @@ void NBinSSA::bin_atoms()
		for (i = nall-1; i >= nlocal; i--) {
		if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR
		ibin = coord2bin(x[i]);
		atom2bin[i] = ibin;
		bins_ssa[i] = gbinhead_ssa[ibin];
		gbinhead_ssa[ibin] = i;
		}
		}
		for (i = nlocal-1; i >= 0; i--) {
		ibin = coord2bin(x[i]);
		atom2bin[i] = ibin;
		bins_ssa[i] = binhead_ssa[ibin];
		binhead_ssa[ibin] = i;
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -141,7 +141,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list)
		}
		}

		ibin = coord2bin(x[i]);
		ibin = atom2bin[i];

		// loop over all local atoms in other bins in "half" stencil

+1 −1

Original line number	Diff line number	Diff line
		@@ -97,7 +97,7 @@ void NPairFullBinGhostOmp::build(NeighList *list)
		// no molecular test when i = ghost atom

		if (i < nlocal) {
		ibin = coord2bin(x[i]);
		ibin = atom2bin[i];
		for (k = 0; k < nstencil; k++) {
		for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
		if (i == j) continue;