From 9f02b4057ba7c7bce0fd5a4366214e0286a791ab Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 13 Sep 2011 00:37:31 +0000 Subject: [PATCH] Added warning about box dimesnions git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6942 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/fix_qeq_reax.cpp | 3 +++ src/USER-REAXC/pair_reax_c.cpp | 4 ++++ 2 files changed, 7 insertions(+) diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 6a2bba5d8e..102faab8bc 100644 --- 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 diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index aaf517f768..d13fef914b 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -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