diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 384237391f..2181c0de97 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -142,13 +142,12 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) || (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) || (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2])) - error->all(FLERR,"Fix gcmc region extends outside simulation box"); + error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id); } else { if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) || (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) || (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2])) - error->all(FLERR,"Fix gcmc region extends outside simulation box"); - + error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id); } // estimate region volume using MC trials diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 6f0afdc6ba..e043eaabd6 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -111,10 +111,17 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : region_zlo = region->extent_zlo; region_zhi = region->extent_zhi; - if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] || - region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] || - region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2]) - error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id); + if (triclinic) { + if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) || + (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) || + (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2])) + error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id); + } else { + if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) || + (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) || + (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2])) + error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id); + } // estimate region volume using MC trials