Merge branch 'user-cgdna' of github.com:ohenrich/lammps into correct-kokkos-docs (1aba55a7) · Commits · 郑智淋 / lammps

src/USER-CGDNA/bond_oxdna_fene.cpp

+2 −2

Original line number	Original line	Diff line number	Diff line
	@@ -221,7 +221,7 @@ void BondOxdnaFene::compute(int eflag, int vflag)
	TAGINT_FORMAT " " TAGINT_FORMAT " %g",		TAGINT_FORMAT " " TAGINT_FORMAT " %g",
	update->ntimestep,atom->tag[a],atom->tag[b],r);		update->ntimestep,atom->tag[a],atom->tag[b],r);
	error->warning(FLERR,str,0);		error->warning(FLERR,str,0);
	if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond");		rlogarg = 0.1;
	}		}

	fbond = -k[type]*rr0/rlogarg/Deltasq/r;		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",		sprintf(str,"FENE bond too long: " BIGINT_FORMAT " %g",
	update->ntimestep,sqrt(rsq));		update->ntimestep,sqrt(rsq));
	error->warning(FLERR,str,0);		error->warning(FLERR,str,0);
	if (rlogarg <= -8.0) error->one(FLERR,"Bad FENE bond");		rlogarg = 0.1;
	}		}

	double eng = -0.5 * k[type]*log(rlogarg);		double eng = -0.5 * k[type]*log(rlogarg);