plug some memory leaks (546aed7c) · Commits · 郑智淋 / lammps

src/REPLICA/fix_neb.cpp

+29 −32

Original line number	Diff line number	Diff line
		@@ -115,13 +115,14 @@ FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :
		int *iroots = new int[nreplica];
		MPI_Group uworldgroup,rootgroup;
		if (NEBLongRange) {
		for (int iIm =0; iIm < nreplica;iIm++)
		iroots[iIm]=universe->root_proc[iIm];
		for (int i=0; i<nreplica; i++)
		iroots[i]=universe->root_proc[i];
		MPI_Comm_group(uworld, &uworldgroup);
		MPI_Group_incl(uworldgroup, nreplica, iroots, &rootgroup);
		// MPI_Comm_create_group(uworld, rootgroup, 0, &rootworld);
		MPI_Comm_create(uworld, rootgroup, &rootworld);
		}
		delete[] iroots;

		// create a new compute pe style
		// id = fix-ID + pe, compute group = all

		@@ -139,8 +140,8 @@ FixNEB::FixNEB(LAMMPS lmp, int narg, char *arg) :

		// initialize local storage

		maxlocal = 0;
		ntotal = 0;
		maxlocal = -1;
		ntotal = -1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -153,6 +154,7 @@ FixNEB::~FixNEB()
		memory->destroy(xprev);
		memory->destroy(xnext);
		memory->destroy(tangent);
		memory->destroy(fnext);
		memory->destroy(springF);
		memory->destroy(xsend);
		memory->destroy(xrecv);
		@@ -171,9 +173,10 @@ FixNEB::~FixNEB()
		memory->destroy(counts);
		memory->destroy(displacements);

		if (NEBLongRange)
		if (NEBLongRange) {
		MPI_Comm_free(&rootworld);
		memory->destroy(nlenall);

		}
		}

		/* ---------------------------------------------------------------------- */
		@@ -246,7 +249,7 @@ void FixNEB::min_setup(int vflag)

		void FixNEB::min_post_force(int vflag)
		{
		double vprev,vnext,vmax,vmin;
		double vprev,vnext;
		double delxp,delyp,delzp,delxn,delyn,delzn;
		double vIni=0.0;

		@@ -302,7 +305,7 @@ void FixNEB::min_post_force(int vflag)
		double **x = atom->x;
		int *mask = atom->mask;
		double dot = 0.0;
		double prefactor;
		double prefactor = 0.0;

		double **f = atom->f;
		int nlocal = atom->nlocal;
		@@ -365,8 +368,8 @@ void FixNEB::min_post_force(int vflag)
		}
		} else {
		// not the first or last replica
		vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
		vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));
		double vmax = MAX(fabs(vnext-veng),fabs(vprev-veng));
		double vmin = MIN(fabs(vnext-veng),fabs(vprev-veng));


		for (int i = 0; i < nlocal; i++)
		@@ -658,7 +661,6 @@ void FixNEB::inter_replica_comm()
		MPI_Send(f[0],3*nlocal,MPI_DOUBLE,procprev,0,uworld);
		if (ireplica < nreplica-1) MPI_Wait(&request,MPI_STATUS_IGNORE);


		return;
		}

		@@ -832,17 +834,19 @@ void FixNEB::inter_replica_comm()
		void FixNEB::reallocate()
		{

		maxlocal = atom->nmax;

		memory->destroy(xprev);
		memory->destroy(xnext);
		memory->destroy(tangent);
		memory->destroy(fnext);
		memory->destroy(springF);

		if (NEBLongRange) {
		memory->destroy(nlenall);
		memory->create(nlenall,nreplica,"neb:nlenall");
		}

		memory->create(xprev,maxlocal,3,"neb:xprev");
		memory->create(xnext,maxlocal,3,"neb:xnext");
		memory->create(tangent,maxlocal,3,"neb:tangent");
		memory->create(fnext,maxlocal,3,"neb:fnext");
		memory->create(springF,maxlocal,3,"neb:springF");

		if (cmode != SINGLE_PROC_DIRECT) {
		memory->destroy(xsend);
		@@ -851,18 +855,6 @@ void FixNEB::reallocate()
		memory->destroy(frecv);
		memory->destroy(tagsend);
		memory->destroy(tagrecv);
		}

		maxlocal = atom->nmax;

		memory->create(xprev,maxlocal,3,"neb:xprev");
		memory->create(xnext,maxlocal,3,"neb:xnext");
		memory->create(tangent,maxlocal,3,"neb:tangent");
		memory->create(fnext,maxlocal,3,"neb:fnext");
		memory->create(springF,maxlocal,3,"neb:springF");


		if (cmode != SINGLE_PROC_DIRECT) {
		memory->create(xsend,maxlocal,3,"neb:xsend");
		memory->create(fsend,maxlocal,3,"neb:fsend");
		memory->create(xrecv,maxlocal,3,"neb:xrecv");
		@@ -870,4 +862,9 @@ void FixNEB::reallocate()
		memory->create(tagsend,maxlocal,"neb:tagsend");
		memory->create(tagrecv,maxlocal,"neb:tagrecv");
		}

		if (NEBLongRange) {
		memory->destroy(nlenall);
		memory->create(nlenall,nreplica,"neb:nlenall");
		}
		}

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