need to explicitly clamp the forces and energy in single function to zero at... (4c3dc956) · Commits · 郑智淋 / lammps

src/pair_lj_cubic.cpp

+12 −7

Original line number	Original line	Diff line number	Diff line
	@@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag)
	if (rsq <= cut_inner_sq[itype][jtype])		if (rsq <= cut_inner_sq[itype][jtype])
	evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);		evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
	else		else
	evdwl = epsilon[itype][jtype]*		evdwl = epsilon[itype][jtype](PHIS + DPHIDSt - A3tt*t/6.0);
	(PHIS + DPHIDSt - A3ttt/6.0);
	evdwl *= factor_lj;		evdwl *= factor_lj;

	if (evflag) ev_tally(i,j,nlocal,newton_pair,		if (evflag) ev_tally(i,j,nlocal,newton_pair,
	@@ -330,6 +329,13 @@ double PairLJCubic::single(int /i/, int /j/, int itype, int jtype,
	double r,t;		double r,t;
	double rmin;		double rmin;

			// this is a truncated potential with an implicit cutoff

			if (rsq >= cutsq[itype][jtype]) {
			fforce=0.0;
			return 0.0;
			}

	r2inv = 1.0/rsq;		r2inv = 1.0/rsq;
	if (rsq <= cut_inner_sq[itype][jtype]) {		if (rsq <= cut_inner_sq[itype][jtype]) {
	r6inv = r2invr2invr2inv;		r6inv = r2invr2invr2inv;
	@@ -345,8 +351,7 @@ double PairLJCubic::single(int /i/, int /j/, int itype, int jtype,
	if (rsq <= cut_inner_sq[itype][jtype])		if (rsq <= cut_inner_sq[itype][jtype])
	philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);		philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
	else		else
	philj = epsilon[itype][jtype]*		philj = epsilon[itype][jtype](PHIS + DPHIDSt - A3tt*t/6.0);
	(PHIS + DPHIDSt - A3ttt/6.0);

	return factor_lj*philj;		return factor_lj*philj;
	}		}