Merge pull request #1125 from athomps/sna-atom-leakfix (33e33048) · Commits · 郑智淋 / lammps

src/SNAP/compute_sna_atom.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -115,7 +115,8 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		} else error->all(FLERR,"Illegal compute sna/atom command");
		}

		snaptr = new SNA*[comm->nthreads];
		nthreads = comm->nthreads;
		snaptr = new SNA*[nthreads];
		#if defined(_OPENMP)
		#pragma omp parallel default(none) shared(lmp,rfac0,twojmax,rmin0,switchflag,bzeroflag)
		#endif
		@@ -146,6 +147,8 @@ ComputeSNAAtom::~ComputeSNAAtom()
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(cutsq);
		for (int tid = 0; tid<nthreads; tid++)
		delete snaptr[tid];
		delete [] snaptr;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -45,6 +45,7 @@ class ComputeSNAAtom : public Compute {
		class SNA** snaptr;
		double cutmax;
		int quadraticflag;
		int nthreads;
		};

		}

+2 −0

Original line number	Diff line number	Diff line
		@@ -148,6 +148,8 @@ ComputeSNADAtom::~ComputeSNADAtom()
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(cutsq);
		for (int tid = 0; tid<nthreads; tid++)
		delete snaptr[tid];
		delete [] snaptr;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@ class ComputeSNADAtom : public Compute {
		class SNA** snaptr;
		double cutmax;
		int quadraticflag;
		int nthreads;
		};

		}

+3 −0

Original line number	Diff line number	Diff line
		@@ -142,6 +142,9 @@ ComputeSNAVAtom::~ComputeSNAVAtom()
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(cutsq);

		for (int tid = 0; tid<nthreads; tid++)
		delete snaptr[tid];
		delete [] snaptr;
		}