(5f2392a7) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+20 −6

Original line number	Diff line number	Diff line
		@@ -67,8 +67,8 @@ PairAIREBO::~PairAIREBO()
		memory->sfree(REBO_firstneigh);
		for (int i = 0; i < maxpage; i++) memory->sfree(pages[i]);
		memory->sfree(pages);
		delete [] nC;
		delete [] nH;
		memory->sfree(nC);
		memory->sfree(nH);

		if (allocated) {
		memory->destroy_2d_int_array(setflag);
		@@ -309,14 +309,14 @@ void PairAIREBO::REBO_neigh()
		maxlocal = atom->nmax;
		memory->sfree(REBO_numneigh);
		memory->sfree(REBO_firstneigh);
		delete [] nC;
		delete [] nH;
		memory->sfree(nC);
		memory->sfree(nH);
		REBO_numneigh = (int *)
		memory->smalloc(maxlocal*sizeof(int),"AIREBO:numneigh");
		REBO_firstneigh = (int **)
		memory->smalloc(maxlocalsizeof(int ),"AIREBO:firstneigh");
		nC = new double[maxlocal];
		nH = new double[maxlocal];
		nC = (double ) memory->smalloc(maxlocalsizeof(double),"AIREBO:nC");
		nH = (double ) memory->smalloc(maxlocalsizeof(double),"AIREBO:nH");
		}

		inum = list->inum;
		@@ -4021,3 +4021,17 @@ void PairAIREBO::spline_init()
		Tf[2][2][1] = -0.035140;
		for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
		}

		/* ----------------------------------------------------------------------
		memory usage of local atom-based arrays
		------------------------------------------------------------------------- */

		double PairAIREBO::memory_usage()
		{
		double bytes = 0.0;
		bytes += maxlocal * sizeof(int);
		bytes += maxlocal * sizeof(int *);
		bytes += maxpage * neighbor->pgsize * sizeof(int);
		bytes += 2 * maxlocal * sizeof(double);
		return bytes;
		}

+2 −5

Original line number	Diff line number	Diff line
		@@ -27,10 +27,7 @@ class PairAIREBO : public Pair {
		void coeff(int, char **);
		void init_style();
		double init_one(int, int);
		void write_restart(FILE *) {}
		void read_restart(FILE *) {}
		void write_restart_settings(FILE *) {}
		void read_restart_settings(FILE *) {}
		double memory_usage();

		private:
		int me;
		@@ -52,7 +49,7 @@ class PairAIREBO : public Pair {

		int *REBO_numneigh; // # of pair neighbors for each atom
		int **REBO_firstneigh; // ptr to 1st neighbor of each atom
		double nC,nH; // sum of weighing fns with REBO neighs
		double nC,nH; // sum of weighting fns with REBO neighs

		double smin,Nmin,Nmax,NCmin,NCmax,thmin,thmax;
		double rcmin[2][2],rcmax[2][2],rcmaxsq[2][2],rcmaxp[2][2];

+2 −2

Original line number	Diff line number	Diff line
		@@ -904,10 +904,10 @@ void PairMEAM::unpack_reverse_comm(int n, int list, double buf)

		double PairMEAM::memory_usage()
		{
		double bytes = 7 * nmax * sizeof(double);
		double bytes = 11 * nmax * sizeof(double);
		bytes += (3 + 6 + 10 + 3 + 3) * nmax * sizeof(double);
		bytes += 33 nmax * sizeof(double);
		bytes += 2 * maxneigh * sizeof(double);
		bytes += 3 * maxneigh * sizeof(double);
		return bytes;
		}