disable chimet array in pair style smtbq, which was never set anywhere (fa7b5ecf) · Commits · 郑智淋 / lammps

src/USER-SMTBQ/pair_smtbq.cpp

+2 −8

Original line number	Diff line number	Diff line
		@@ -123,7 +123,6 @@ PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp)
		sbcov = NULL;
		coord = NULL;
		sbmet = NULL;
		chimet = NULL;
		ecov = NULL;

		potmad = NULL;
		@@ -210,7 +209,6 @@ PairSMTBQ::~PairSMTBQ()
		memory->destroy(potmad);
		memory->destroy(potself);
		memory->destroy(potcov);
		memory->destroy(chimet);

		memory->destroy(nvsm);
		memory->destroy(vsm);;
		@@ -875,7 +873,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
		memory->destroy(sbcov);
		memory->destroy(coord);
		memory->destroy(sbmet);
		memory->destroy(chimet);
		memory->destroy(flag_QEq);
		memory->destroy(qf);
		memory->destroy(q1);
		@@ -891,7 +888,6 @@ void PairSMTBQ::compute(int eflag, int vflag)
		memory->create(sbcov,nmax,"pair:sbcov");
		memory->create(coord,nmax,"pair:coord");
		memory->create(sbmet,nmax,"pair:sbmet");
		memory->create(chimet,nmax,"pair:chimet");
		memory->create(flag_QEq,nmax,"pair:flag_QEq");
		memory->create(qf,nmax,"pair:qf");
		memory->create(q1,nmax,"pair:q1");
		@@ -1328,10 +1324,7 @@ void PairSMTBQ::tabqeq()
		memory->create(sbcov,nmax,"pair:sbcov");
		memory->create(coord,nmax,"pair:coord");
		memory->create(sbmet,nmax,"pair:sbmet");
		memory->create(chimet,nmax,"pair:chimet");

		// memory->create(nvsm,nmax,"pair:nvsm");
		// memory->create(vsm,nmax,nmax,"pair:vsm");
		memory->create(flag_QEq,nmax,"pair:flag_QEq");

		memory->create(qf,nmax,"pair:qf");
		@@ -2681,7 +2674,8 @@ void PairSMTBQ::Charge()
		gp = flag_QEq[i];

		qf[i] = 0.0;
		qf[i] = potself[i]+potmad[i]+potcov[i]+chimet[i] ;
		// AK: chimet is not set anywhere
		qf[i] = potself[i]+potmad[i]+potcov[i]; // +chimet[i];
		Transf[gp] += qf[i];
		}

src/USER-SMTBQ/pair_smtbq.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -90,7 +90,7 @@ protected:
		double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB;

		// Covalent interaction
		double ecov, potmad, potself, potcov, *chimet;
		double ecov, potmad, potself, potcov; //, *chimet;
		double tabsmb,dtabsmb, tabsmr, dtabsmr, sbcov, sbmet;
		double ncov;

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