fix bugs in lennard/mdf pair style (d3b5e50d) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_lennard_mdf.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -259,6 +259,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
		lj3[i][j] = aparm[i][j];
		lj4[i][j] = bparm[i][j];

		cut[j][i] = cut[i][j];
		cut_inner[j][i] = cut_inner[i][j];
		cut_inner_sq[j][i] = cut_inner_sq[i][j];
		lj1[j][i] = lj1[i][j];
		@@ -368,7 +369,7 @@ double PairLJ_AB_MDF::single(int /i/, int /j/, int itype, int jtype,
		dt = 30.* dd dddd rr / dp;

		forcelj = forceljtt + philjdt;
		philj *= dt;
		philj *= tt;
		}

		fforce = factor_ljforceljr2inv;