(e2c27e82) · Commits · 郑智淋 / lammps

src/PERI/compute_damage_atom.cpp

+1 −4

Original line number	Diff line number	Diff line
		@@ -61,7 +61,7 @@ void ComputeDamageAtom::init()

		// find associated PERI_NEIGH fix that must exist

		ifix_peri == -1;
		ifix_peri = -1;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i;
		if (ifix_peri == -1)
		@@ -86,15 +86,12 @@ void ComputeDamageAtom::compute_peratom()

		int nlocal = atom->nlocal;
		int *mask = atom->mask;
		double **x = atom->x;
		double *vfrac = atom->vfrac;
		double vinter = ((FixPeriNeigh ) modify->fix[ifix_peri])->vinter;
		int *partner = ((FixPeriNeigh ) modify->fix[ifix_peri])->partner;
		int npartner = ((FixPeriNeigh ) modify->fix[ifix_peri])->npartner;
		int i,j,jj,jnum;

		Pair *anypair = force->pair_match("peri_pmb");
		double **cutsq = anypair->cutsq;
		double damage_temp;

		for (i = 0; i < nlocal; i++) {

+3 −3

Original line number	Diff line number	Diff line
		@@ -250,11 +250,11 @@ void PairPeriPMB::compute(int eflag, int vflag)
		f[i][1] += dely*fbond;
		f[i][2] += delz*fbond;

		// hardwire newton flag off and use 1/2 since I-J is double counted
		// since I-J is double counted, set newton off & use 1/2 factor and I,I

		if (eflag) evdwl = rk*dr;
		//if (evflag) ev_tally(i,j,nlocal,0,
		// 0.5evdwl,0.0,0.5fbond,delx,dely,delz);
		if (evflag) ev_tally(i,i,nlocal,0,
		0.5evdwl,0.0,0.5fbond,delx,dely,delz);

		// find stretch in bond I-J and break if necessary
		// use s0 from previous timestep