diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index cfb64bb31e..288160459a 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -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,