Commit 9f02b405 authored by athomps's avatar athomps
Browse files

Added warning about box dimesnions 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6942 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent e51d04c7

src/USER-REAXC/fix_qeq_reax.cpp

+3 −0
Original line number Diff line number Diff line
@@ -401,6 +401,9 @@ void FixQEqReax::pre_force(int vflag) 
  if (update->ntimestep % nevery) return;

  if( comm->me == 0 ) t_start = MPI_Wtime();



  if (domain->xprd < swb || domain->yprd < swb || domain->zprd < swb) 

    error->warning("FixQEqReax cutoff greater than periodic dimension");



  n = atom->nlocal;

  N = atom->nlocal + atom->nghost;

  // grow arrays if necessary

src/USER-REAXC/pair_reax_c.cpp

+4 −0
Original line number Diff line number Diff line
@@ -27,6 +27,7 @@ 
#include "fix.h"

#include "fix_reax_c.h"

#include "memory.h"

#include "domain.h"

#include "error.h"



#include "reaxc_types.h"
@@ -378,6 +379,9 @@ void PairReaxC::compute(int eflag, int vflag) 
  double evdwl,ecoul;

  double t_start, t_end;



  if (domain->xprd < cutmax || domain->yprd < cutmax || domain->zprd < cutmax) 

    error->warning("PairReaxC cutoff greater than periodic dimension");



  // communicate num_bonds once every reneighboring

  // 2 num arrays stored by fix, grab ptr to them

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