From 296e1695f1e2f07804e3376243bcd1360bc6197a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 5 Jun 2013 14:07:59 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10026 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/pair_hybrid.cpp | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 63f92c5db6..11f18e314d 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -65,7 +65,7 @@ PairHybrid::~PairHybrid() } /* ---------------------------------------------------------------------- - call each sub-style's compute function + call each sub-style's compute() or compute_outer() function accumulate sub-style global/peratom energy/virial in hybrid for global vflag = 1: each sub-style computes own virial[6] @@ -100,7 +100,12 @@ void PairHybrid::compute(int eflag, int vflag) else vflag_substyle = vflag; for (m = 0; m < nstyles; m++) { - if (outerflag) styles[m]->compute(eflag,vflag_substyle); + + // invoke compute() unless + // outerflag is set and sub-style has a compute_outer() method + + if (outerflag && styles[m]->respa_enable) + styles[m]->compute(eflag,vflag_substyle); else styles[m]->compute_outer(eflag,vflag_substyle); if (eflag_global) {