From 701a1419503258e272edc245ed8835662ad2afc2 Mon Sep 17 00:00:00 2001 From: athomps Date: Wed, 27 Oct 2010 17:33:36 +0000 Subject: [PATCH] Added fix qeq/reax check git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5171 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/pair_reax_c.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index 18b2f82775..cd82e8607c 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -228,6 +228,12 @@ void PairReaxC::init_style( ) { if (!atom->q_flag) error->all("Pair reax/c requires atom attribute q"); + int iqeq; + for (iqeq = 0; iqeq < modify->nfix; iqeq++) + if (strcmp(modify->fix[iqeq]->style,"qeq/reax") == 0) break; + if (iqeq == modify->nfix && comm->me == 0) + error->warning("Pair reax/c requires use of fix qeq/reax"); + system->n = atom->nlocal; system->N = atom->nlocal + atom->nghost; system->bigN = static_cast (atom->natoms); @@ -331,12 +337,6 @@ void PairReaxC::compute(int eflag, int vflag) num_hbonds[k] = system->my_atoms[k].num_hbonds; } - // locate the qeq/reax fix - for outputting log info - // if( comm->me == 0 ) { - // int qeq_id = modify->find_fix( "qeq/reax" ); - // if (qeq_id < 0) fprintf(stderr, "WARNING: no qeq/reax fix applied\n"); - // else fix_qeq = (FixQEqReax *) modify->fix[qeq_id]; - // } } else { // fill in reax datastructures write_reax_atoms();