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pair_lj_charmm_coul_msm_omp.h
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Sat, Nov 9, 20:45

pair_lj_charmm_coul_msm_omp.h
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/* -*- c++ -*- ----------------------------------------------------------
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: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/charmm/coul/msm/omp,PairLJCharmmCoulMSMOMP)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_MSM_OMP_H
#define LMP_PAIR_LJ_CHARMM_COUL_MSM_OMP_H
#include "pair_lj_charmm_coul_msm.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCharmmCoulMSMOMP : public PairLJCharmmCoulMSM, public ThrOMP {
public:
PairLJCharmmCoulMSMOMP(class LAMMPS *);
virtual void compute(int, int);
virtual double memory_usage();
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void eval(int ifrom, int ito, ThrData * const thr);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must use 'kspace_modify pressure/scalar no' with OMP MSM Pair styles
The kspace scalar pressure option is not (yet) compatible with OMP MSM Pair styles.
*/

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