fix memory leak in pair style edip (dff8a50a) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_edip.cpp

+10 −1

Original line number	Diff line number	Diff line
		@@ -51,7 +51,13 @@ using namespace LAMMPS_NS;

		/* ---------------------------------------------------------------------- */

		PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp)
		PairEDIP::PairEDIP(LAMMPS *lmp) :
		Pair(lmp), preInvR_ij(NULL), preExp3B_ij(NULL), preExp3BDerived_ij(NULL),
		preExp2B_ij(NULL), preExp2BDerived_ij(NULL), prePow2B_ij(NULL),
		preForceCoord(NULL), cutoffFunction(NULL), cutoffFunctionDerived(NULL),
		pow2B(NULL), exp2B(NULL), exp3B(NULL), qFunctionGrid(NULL),
		expMinusBetaZeta_iZeta_iGrid(NULL), tauFunctionGrid(NULL),
		tauFunctionDerivedGrid(NULL)
		{
		single_enable = 0;
		restartinfo = 0;
		@@ -503,6 +509,8 @@ void PairEDIP::allocateGrids(void)
		double maxArgumentExpMinusBetaZeta_iZeta_i;
		double const leftLimitToZero = -DBL_MIN * 1000.0;

		deallocateGrids();

		// tauFunctionGrid

		maxArgumentTauFunctionGrid = leadDimInteractionList;
		@@ -561,6 +569,7 @@ void PairEDIP::allocatePreLoops(void)
		{
		int nthreads = comm->nthreads;

		deallocatePreLoops();
		memory->create(preInvR_ij,nthreads*leadDimInteractionList,"edip:preInvR_ij");
		memory->create(preExp3B_ij,nthreads*leadDimInteractionList,"edip:preExp3B_ij");
		memory->create(preExp3BDerived_ij,nthreads*leadDimInteractionList,