diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 72eb46f6f5..167de4576d 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -41,7 +41,7 @@ using namespace MathConst; ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), rdfpair(NULL), nrdfpair(NULL), ilo(NULL), ihi(NULL), jlo(NULL), jhi(NULL), - hist(NULL), histall(NULL), typecount(NULL), icount(NULL), jcount(NULL), + hist(NULL), histall(NULL), typecount(NULL), icount(NULL), jcount(NULL), duplicates(NULL) { if (narg < 4 || (narg-4) % 2) error->all(FLERR,"Illegal compute rdf command"); @@ -72,7 +72,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else error->all(FLERR,"Illegal compute rdf command"); } - + // pairwise args if (nargpair == 0) npairs = 1; @@ -162,12 +162,12 @@ void ComputeRDF::init() mycutneigh = cutoff_user + skin; double cutghost; // as computed by Neighbor and Comm - if (force->pair) + if (force->pair) cutghost = MAX(force->pair->cutforce+skin,comm->cutghostuser); - else + else cutghost = comm->cutghostuser; - if (mycutneigh > cutghost) + if (mycutneigh > cutghost) error->all(FLERR,"Compure rdf cutoff exceeds ghost atom range - " "use comm_modify cutoff command"); if (force->pair && mycutneigh < force->pair->cutforce + skin)