make sure r6inv is initialized and not computed multiple times (5d9e85d8) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmmfsw_coul_long.cpp

+1 −3

Original line number	Diff line number	Diff line
		@@ -501,6 +501,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)

		if (rsq < cut_bothsq) {
		r2inv = 1.0/rsq;
		r6inv = r2invr2invr2inv;

		if (rsq < cut_coulsq) {
		if (!ncoultablebits \|\| rsq <= tabinnersq) {
		@@ -541,7 +542,6 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
		} else forcecoul = 0.0;

		if (rsq < cut_ljsq && rsq > cut_in_off_sq) {
		r6inv = r2invr2invr2inv;
		forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
		if (rsq > cut_lj_innersq) {
		switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
		@@ -582,7 +582,6 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
		} else ecoul = 0.0;

		if (rsq < cut_ljsq) {
		r6inv = r2invr2invr2inv;
		evdwl = r6inv(lj3[itype][jtype]r6inv-lj4[itype][jtype]);
		if (rsq > cut_lj_innersq) {
		rinv = 1.0/r;
		@@ -620,7 +619,6 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
		} else forcecoul = 0.0;

		if (rsq <= cut_in_off_sq) {
		r6inv = r2invr2invr2inv;
		forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
		if (rsq > cut_lj_innersq) {
		switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *