(97927cfb) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -870,7 +870,6 @@ void PairAIREBO::TORSION(int eflag, int vflag)
		double **f = atom->f;
		int *type = atom->type;
		int *tag = atom->tag;
		int nlocal = atom->nlocal;

		inum = list->inum;
		ilist = list->ilist;

+4 −2

Original line number	Diff line number	Diff line
		@@ -163,8 +163,7 @@ void FixPeriNeigh::setup(int vflag)
		delz = ztmp - x[j][2];
		rsq = delxdelx + delydely + delz*delz;
		jtype = type[j];

		if (rsq < cutsq[itype][jtype]) npartner[i]++;
		if (rsq <= cutsq[itype][jtype]) npartner[i]++;
		}
		}

		@@ -172,11 +171,14 @@ void FixPeriNeigh::setup(int vflag)
		for (i = 0; i < nlocal; i++) maxpartner = MAX(maxpartner,npartner[i]);
		int maxall;
		MPI_Allreduce(&maxpartner,&maxall,1,MPI_INT,MPI_MAX,world);
		maxpartner = maxall;

		// realloc arrays with correct value for maxpartner

		memory->destroy_2d_int_array(partner);
		memory->destroy_2d_double_array(r0);
		memory->sfree(npartner);

		npartner = NULL;
		partner = NULL;
		r0 = NULL;