merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do....

if (test $1 = "USER-REAXC") then

  depend KOKKOS

  depend USER-OMP

fi

/* ----------------------------------------------------------------------

   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 author: Hasan Metin Aktulga, Purdue University

   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)

   Please cite the related publication:

   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,

   "Parallel Reactive Molecular Dynamics: Numerical Methods and

   Algorithmic Techniques", Parallel Computing, in press.

------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(qeq/reax/omp,FixQEqReaxOMP)

#else

#ifndef LMP_FIX_QEQ_REAX_OMP_H

#define LMP_FIX_QEQ_REAX_OMP_H

#include "fix_qeq_reax.h"

namespace LAMMPS_NS {

class FixQEqReaxOMP : public FixQEqReax {

 public:

  FixQEqReaxOMP(class LAMMPS *, int, char **);

  ~FixQEqReaxOMP();

  virtual void init();

  virtual void init_storage();

  virtual void pre_force(int);

  virtual void post_constructor();

 protected:

  double **b_temp;

  class PairReaxCOMP *reaxc;

  int do_aspc;

  int aspc_order, aspc_order_max;

  double aspc_omega;

  double * aspc_b;

  virtual void pertype_parameters(char*);

  virtual void allocate_storage();

  virtual void deallocate_storage();

  virtual void allocate_matrix();

  virtual void init_matvec();

  virtual void compute_H();

  virtual int CG(double*,double*);

  virtual void sparse_matvec(sparse_matrix*,double*,double*);

  virtual void calculate_Q();

  /* virtual double parallel_norm( double*, int ); */

  /* virtual double parallel_dot( double*, double*, int ); */

  /* virtual double parallel_vector_acc( double*, int ); */

  virtual void vector_sum(double*,double,double*,double,double*,int);

  virtual void vector_add(double*, double, double*,int);

  // dual CG support  

  virtual int dual_CG(double*,double*,double*,double*);

  virtual void dual_sparse_matvec(sparse_matrix*,double*,double*,double*);

  virtual void dual_sparse_matvec(sparse_matrix*,double*,double*);

};

}

#endif

#endif

/* ----------------------------------------------------------------------

   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;

  }

}

/* ----------------------------------------------------------------------

   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