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fix memory leak in pair style edip

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This commit is contained in:
Axel Kohlmeyer
2020-08-11 20:14:39 -04:00
parent 4cfc920d65
commit dff8a50a46
1 changed files with 10 additions and 1 deletions
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11
src/USER-MISC/pair_edip.cpp
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@ -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,