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Added warning about box dimesnions 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6942 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2011-09-13 00:37:31 +00:00
parent e51d04c730
commit 9f02b4057b
2 changed files with 7 additions and 0 deletions
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3
src/USER-REAXC/fix_qeq_reax.cpp
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@ -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

4
src/USER-REAXC/pair_reax_c.cpp
View File

@ -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