From 23febc71011057716696fd650da7d785e63c39e6 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 24 Jan 2020 14:19:18 +0000 Subject: [PATCH] Increased tolerance for fatal error in FENE bond argument --- src/USER-CGDNA/bond_oxdna_fene.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 1cb332df8f..834b53a5c7 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -221,7 +221,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) TAGINT_FORMAT " " TAGINT_FORMAT " %g", update->ntimestep,atom->tag[a],atom->tag[b],r); error->warning(FLERR,str,0); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond"); } fbond = -k[type]*rr0/rlogarg/Deltasq/r; @@ -421,7 +421,7 @@ double BondOxdnaFene::single(int type, double rsq, int /*i*/, int /*j*/, sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g", update->ntimestep,sqrt(rsq)); error->warning(FLERR,str,0); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond"); } double eng = -0.5 * k[type]*log(rlogarg);