Update for corrected neighbor list hint (dde0974a) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+10 −18

Original line number	Diff line number	Diff line
		@@ -97,8 +97,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		kim_global_influence_distance(0.0),
		kim_number_of_neighbor_lists(0),
		kim_cutoff_values(NULL),
		padding_neighbor_hints(NULL),
		half_list_hints(NULL),
		modelWillNotRequestNeighborsOfNoncontributingParticles(NULL),
		neighborLists(NULL),
		kim_particle_codes(NULL),
		lmps_maxalloc(0),
		@@ -480,22 +479,15 @@ void PairKIM::init_style()
		// make sure comm_reverse expects (at most) 9 values when newton is off
		if (!lmps_using_newton) comm_reverse_off = 9;

		// request full neighbor lists (unless hints allow for better alternatives)
		// request full neighbor
		for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
		{
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->id = i;
		if (half_list_hints[i])
		{
		neighbor->requests[irequest]->half = 1;
		neighbor->requests[irequest]->full = 0;
		}
		else
		{
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;
		}
		if (padding_neighbor_hints[i])

		if (modelWillNotRequestNeighborsOfNoncontributingParticles[i])
		{
		neighbor->requests[irequest]->ghost = 0;
		}
		@@ -787,10 +779,10 @@ void PairKIM::kim_init()
		set_kim_model_has_flags();

		pkim->GetInfluenceDistance(&kim_global_influence_distance);
		pkim->GetNeighborListPointers(&kim_number_of_neighbor_lists,
		pkim->GetNeighborListPointers(
		&kim_number_of_neighbor_lists,
		&kim_cutoff_values,
		&padding_neighbor_hints,
		&half_list_hints);
		&modelWillNotRequestNeighborsOfNoncontributingParticles);
		if (neighborLists)
		{
		delete [] neighborLists;

+2 −3

Original line number	Diff line number	Diff line
		@@ -134,8 +134,7 @@ namespace LAMMPS_NS {
		double kim_global_influence_distance; // KIM Model cutoff value
		int kim_number_of_neighbor_lists;
		double const * kim_cutoff_values;
		int const * padding_neighbor_hints;
		int const * half_list_hints;
		int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
		class NeighList ** neighborLists;

		// values set in init_style()