ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

join lines

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-12-19 17:45:57 -05:00
parent 88f8e41702
commit 461398bc0e
2 changed files with 6 additions and 15 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/MC/fix_gcmc.cpp
View File

@ -504,8 +504,7 @@ void FixGCMC::init()
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall && comm->me == 0)
error->all(FLERR,
"Fix gcmc cannot exchange individual atoms belonging to a molecule");
error->all(FLERR, "Fix gcmc cannot exchange individual atoms belonging to a molecule");
}
// if molecules are exchanged or moved, check for unset mol IDs
@ -520,16 +519,13 @@ void FixGCMC::init()
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall && comm->me == 0)
error->all(FLERR,
"All mol IDs should be set for fix gcmc group atoms");
error->all(FLERR, "All mol IDs should be set for fix gcmc group atoms");
}
if (exchmode == EXCHMOL || movemode == MOVEMOL)
if (atom->molecule_flag == 0 || !atom->tag_enable
|| (atom->map_style == Atom::MAP_NONE))
error->all(FLERR,
"Fix gcmc molecule command requires that "
"atoms have molecule attributes");
error->all(FLERR, "Fix gcmc molecule command requires that atoms have molecule attributes");
// if rigidflag defined, check for rigid/small fix
// its molecule template must be same as this one
@ -541,9 +537,7 @@ void FixGCMC::init()
fixrigid = modify->fix[ifix];
int tmp;
if (&onemols[imol] != (Molecule **) fixrigid->extract("onemol",tmp))
error->all(FLERR,
"Fix gcmc and fix rigid/small not using "
"same molecule template ID");
error->all(FLERR, "Fix gcmc and fix rigid/small not using same molecule template ID");
}
// if shakeflag defined, check for SHAKE fix

7
src/MC/fix_widom.cpp
View File

@ -310,16 +310,13 @@ void FixWidom::init()
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall && comm->me == 0)
error->all(FLERR,
"All mol IDs should be set for fix widom group atoms");
error->all(FLERR, "All mol IDs should be set for fix widom group atoms");
}
if (exchmode == EXCHMOL)
if (atom->molecule_flag == 0 || !atom->tag_enable
|| (atom->map_style == Atom::MAP_NONE))
error->all(FLERR,
"Fix widom molecule command requires that "
"atoms have molecule attributes");
error->all(FLERR, "Fix widom molecule command requires that atoms have molecule attributes");
if (domain->dimension == 2)
error->all(FLERR,"Cannot use fix widom in a 2d simulation");