we should scale energies as well as forces (281ace32) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+3 −1

Original line number	Original line	Diff line number	Diff line
	@@ -54,6 +54,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
	frho = NULL;		frho = NULL;
	rhor = NULL;		rhor = NULL;
	z2r = NULL;		z2r = NULL;
			scale = NULL;

	frho_spline = NULL;		frho_spline = NULL;
	rhor_spline = NULL;		rhor_spline = NULL;
	@@ -232,6 +233,7 @@ void PairEAM::compute(int eflag, int vflag)
	if (eflag) {		if (eflag) {
	phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
	if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
			phi *= scale[type[i]][type[i]];
	if (eflag_global) eng_vdwl += phi;		if (eflag_global) eng_vdwl += phi;
	if (eflag_atom) eatom[i] += phi;		if (eflag_atom) eatom[i] += phi;
	}		}
	@@ -306,7 +308,7 @@ void PairEAM::compute(int eflag, int vflag)
	f[j][2] -= delz*fpair;		f[j][2] -= delz*fpair;
	}		}

	if (eflag) evdwl = phi;		if (eflag) evdwl = scale[itype][jtype]*phi;
	if (evflag) ev_tally(i,j,nlocal,newton_pair,		if (evflag) ev_tally(i,j,nlocal,newton_pair,
	evdwl,0.0,fpair,delx,dely,delz);		evdwl,0.0,fpair,delx,dely,delz);
	}		}