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Fixed bug in qtype bugfix 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15234 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2016-06-30 19:25:44 +00:00
parent df720a4565
commit f735a669ad
1 changed files with 7 additions and 7 deletions
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14
src/MC/fix_atom_swap.cpp
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@ -251,15 +251,15 @@ void FixAtomSwap::init()
} else if (qtype[iswaptype] != atom->q[i])
error->one(FLERR,"All atoms of a swapped type must have the same charge.");
}
MPI_Allreduce(&first,&firstall,1,MPI_INT,MPI_MIN,world);
if (firstall) error->all(FLERR,"At least one atom of each swapped type must be present to define charges.");
if (first) qtype[iswaptype] = -DBL_MAX;
MPI_Allreduce(&qtype[iswaptype],&qmax,1,MPI_DOUBLE,MPI_MAX,world);
if (first) qtype[iswaptype] = DBL_MAX;
MPI_Allreduce(&qtype[iswaptype],&qmin,1,MPI_DOUBLE,MPI_MIN,world);
if (qmax != qmin) error->all(FLERR,"All atoms of a swapped type must have same charge.");
}
}
MPI_Allreduce(&first,&firstall,1,MPI_INT,MPI_MIN,world);
if (firstall) error->all(FLERR,"At least one atom of each swapped type must be present to define charges.");
if (first) qtype[iswaptype] = -DBL_MAX;
MPI_Allreduce(&qtype[iswaptype],&qmax,1,MPI_DOUBLE,MPI_MAX,world);
if (first) qtype[iswaptype] = DBL_MAX;
MPI_Allreduce(&qtype[iswaptype],&qmin,1,MPI_DOUBLE,MPI_MIN,world);
if (qmax != qmin) error->all(FLERR,"All atoms of a swapped type must have same charge.");
}
}