From 5e0b58212ea27e88c380fa17a76b77ea93c6771c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 9 Apr 2014 14:31:47 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11746 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-OMP/fix_qeq_comb_omp.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 18b9b5305c..f29ba5fb3d 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -41,8 +41,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixQEQCombOMP::FixQEQCombOMP(LAMMPS *lmp, int narg, char **arg) - : FixQEQComb(lmp, narg, arg) +FixQEQCombOMP::FixQEQCombOMP(LAMMPS *lmp, int narg, char **arg) : + FixQEQComb(lmp, narg, arg) { if (narg < 5) error->all(FLERR,"Illegal fix qeq/comb/omp command"); } @@ -54,10 +54,15 @@ void FixQEQCombOMP::init() if (!atom->q_flag) error->all(FLERR,"Fix qeq/comb/omp requires atom attribute q"); + if (NULL == force->pair_match("comb3",0)) + error->all(FLERR,"No support for comb3 currently available in USER-OMP"); + comb = (PairComb *) force->pair_match("comb/omp",1); if (comb == NULL) comb = (PairComb *) force->pair_match("comb",1); - if (comb == NULL) error->all(FLERR,"Must use pair_style comb or comb/omp with fix qeq/comb"); + if (comb == NULL) + error->all(FLERR,"Must use pair_style comb or " + "comb/omp with fix qeq/comb/omp"); if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels;