make sure r3inv is initialized when lj and coul cutoff are different (8102fdcf) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -584,8 +584,8 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
		if (rsq < cut_ljsq) {
		evdwl = r6inv(lj3[itype][jtype]r6inv-lj4[itype][jtype]);
		if (rsq > cut_lj_innersq) {
		rinv = 1.0/r;
		r3inv = rinvrinvrinv;
		rinv = sqrt(r2inv);
		r3inv = r2inv*rinv;
		evdwl12 = lj3[itype][jtype]cut_lj6denom_lj12 *
		(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
		evdwl6 = -lj4[itype][jtype]cut_lj3denom_lj6 *