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pair_lj_cut_thole_long_omp.h
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Mon, Nov 11, 14:39

pair_lj_cut_thole_long_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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/cut/thole/long/omp,PairLJCutTholeLongOMP)
#else
#ifndef LMP_PAIR_LJ_CUT_THOLE_LONG_OMP_H
#define LMP_PAIR_LJ_CUT_THOLE_LONG_OMP_H
#include "pair.h"
#include "pair_lj_cut_thole_long.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJCutTholeLongOMP : public PairLJCutTholeLong, public ThrOMP {
public:
PairLJCutTholeLongOMP(class LAMMPS *);
virtual void compute(int, int);
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void eval(int ifrom, int ito, ThrData * const thr);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute.
E: Pair style requires a KSpace style
No kspace style is defined.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/

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