Merge branch 'pair-tests-Aug3' of github.com:abhiShandy/lammps into pair-tests-Aug3 (d271ee65) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_gauss_omp.cpp

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -130,7 +130,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)

	if (rsq < cutsq[itype][jtype]) {		if (rsq < cutsq[itype][jtype]) {
	r2inv = 1.0/rsq;		r2inv = 1.0/rsq;
	forcelj = - 2.0a[itype][jtype]b[itype][jtype] * rsq *		forcelj = - 2.0a[itype][jtype]b[itype][jtype] * sqrt(rsq) *
	exp(-b[itype][jtype]*rsq);		exp(-b[itype][jtype]*rsq);
	fpair = factor_ljforceljr2inv;		fpair = factor_ljforceljr2inv;