From d3b5e50da325d6c55cf8ee12c14fdde247705cae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 29 Jul 2020 16:39:07 -0400 Subject: [PATCH] fix bugs in lennard/mdf pair style --- src/USER-MISC/pair_lennard_mdf.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index c539bb30e2..442f30a8d7 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -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.* d*d * dd*dd * rr / dp; forcelj = forcelj*tt + philj*dt; - philj *= dt; + philj *= tt; } fforce = factor_lj*forcelj*r2inv;