Added warning about box dimesnions

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