fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no" (37442ca5) · Commits · 郑智淋 / lammps

src/USER-OMP/fix_omp.cpp

+9 −3

Original line number	Diff line number	Diff line
		@@ -63,7 +63,8 @@ static int get_tid()
		FixOMP::FixOMP(LAMMPS lmp, int narg, char *arg)
		: Fix(lmp, narg, arg),
		thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
		_nthr(-1), _neighbor(true), _mixed(false), _reduced(true)
		_nthr(-1), _neighbor(true), _mixed(false), _reduced(true),
		_pair_compute_flag(false), _kspace_compute_flag(false)
		{
		if (narg < 4) error->all(FLERR,"Illegal package omp command");

		@@ -207,6 +208,11 @@ void FixOMP::init()
		&& (strstr(update->integrate_style,"respa/omp") == NULL))
		error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles");

		if (force->pair && force->pair->compute_flag) _pair_compute_flag = true;
		else _pair_compute_flag = false;
		if (force->kspace && force->kspace->compute_flag) _kspace_compute_flag = true;
		else _kspace_compute_flag = false;

		int check_hybrid, kspace_split;
		last_pair_hybrid = NULL;
		last_omp_style = NULL;
		@@ -254,7 +260,7 @@ void FixOMP::init()
		} \
		}

		if (kspace_split <= 0) {
		if (_pair_compute_flag && (kspace_split <= 0)) {
		CheckStyleForOMP(pair);
		CheckHybridForOMP(pair,Pair);
		if (check_hybrid) {
		@@ -275,7 +281,7 @@ void FixOMP::init()
		CheckHybridForOMP(improper,Improper);
		}

		if (kspace_split >= 0) {
		if (_kspace_compute_flag && (kspace_split >= 0)) {
		CheckStyleForOMP(kspace);
		}

+2 −0

Original line number	Diff line number	Diff line
		@@ -70,6 +70,8 @@ class FixOMP : public Fix {
		bool _neighbor; // en/disable threads for neighbor list construction
		bool _mixed; // whether to prefer mixed precision compute kernels
		bool _reduced; // whether forces have been reduced for this step
		bool _pair_compute_flag; // whether pair_compute is called
		bool _kspace_compute_flag; // whether kspace_compute is called

		void set_neighbor_omp();
		};