diff --git a/src/USER-OMP/fix_reaxc_species_omp.cpp b/src/USER-OMP/fix_reaxc_species_omp.cpp deleted file mode 100644 index 786ba9824b..0000000000 --- a/src/USER-OMP/fix_reaxc_species_omp.cpp +++ /dev/null @@ -1,83 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov) - Oleg Sergeev (VNIIA, sergeev@vniia.ru) -------------------------------------------------------------------------- */ - -#include "lmptype.h" -#include "stdlib.h" -#include "math.h" -#include "atom.h" -#include "string.h" -#include "fix_ave_atom.h" -#include "fix_reaxc_species_omp.h" -#include "domain.h" -#include "update.h" -#include "pair_reaxc_omp.h" -#include "modify.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "comm.h" -#include "force.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" -#include "reaxc_list.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -/* ---------------------------------------------------------------------- */ - -FixReaxCSpeciesOMP::FixReaxCSpeciesOMP(LAMMPS *lmp, int narg, char **arg) : - FixReaxCSpecies(lmp, narg, arg) -{ -} - -/* ---------------------------------------------------------------------- */ - -void FixReaxCSpeciesOMP::init() -{ - if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix reax/c/species unless atoms have IDs"); - - reaxc = (PairReaxCOMP *) force->pair_match("reax/c/omp",1); - if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/species/omp without " - "pair_style reax/c/omp"); - - reaxc->fixspecies_flag = 1; - nvalid = update->ntimestep+nfreq; - - // check if this fix has been called twice - int count = 0; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"reax/c/species/omp") == 0) count++; - if (count > 1 && comm->me == 0) - error->warning(FLERR,"More than one fix reax/c/species"); - - if (!setupflag) { - // create a compute to store properties - create_compute(); - - // create a fix to point to fix_ave_atom for averaging stored properties - create_fix(); - - setupflag = 1; - } - -} diff --git a/src/USER-OMP/fix_reaxc_species_omp.h b/src/USER-OMP/fix_reaxc_species_omp.h deleted file mode 100644 index f2ef3fb266..0000000000 --- a/src/USER-OMP/fix_reaxc_species_omp.h +++ /dev/null @@ -1,44 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(reax/c/species/omp,FixReaxCSpeciesOMP) - -#else - -#ifndef LMP_FIX_REAXC_SPECIES_OMP_H -#define LMP_FIX_REAXC_SPECIES_OMP_H - -#include "pair_reaxc_omp.h" -#include "fix_reaxc_species.h" - -#define BUFLEN 1000 - -namespace LAMMPS_NS { - - class FixReaxCSpeciesOMP : public FixReaxCSpecies { - - public: - FixReaxCSpeciesOMP(class LAMMPS *, int, char **); - ~FixReaxCSpeciesOMP(){}; - virtual void init(); - - private: - class PairReaxCOMP *reaxc; - - }; -} - -#endif -#endif