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lammps/src/USER-OMP/pair_buck_long_coul_long_omp.h
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pair_buck_long_coul_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(buck/long/coul/long/omp,PairBuckLongCoulLongOMP)
#else
#ifndef LMP_PAIR_BUCK_LONG_COUL_LONG_OMP_H
#define LMP_PAIR_BUCK_LONG_COUL_LONG_OMP_H
#include "pair_buck_long_coul_long.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairBuckLongCoulLongOMP : public PairBuckLongCoulLong, public ThrOMP {
public:
PairBuckLongCoulLongOMP(class LAMMPS *);
virtual void compute(int, int);
virtual void compute_inner();
virtual void compute_middle();
virtual void compute_outer(int, int);
private:
template <const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE,
const int ORDER1, const int ORDER6 >
void eval(int, int, ThrData * const);
template <const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE,
const int ORDER1, const int ORDER6 >
void eval_outer(int, int, ThrData * const);
void eval_inner(int, int, ThrData *const);
void eval_middle(int, int, ThrData *const);
};
}
#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.
W: Geometric mixing assumed for 1/r^6 coefficients
Self-explanatory.
W: Using largest cutoff for buck/long/coul/long
Self-exlanatory.
E: Cutoffs missing in pair_style buck/long/coul/long
Self-exlanatory.
E: LJ6 off not supported in pair_style buck/long/coul/long
Self-exlanatory.
E: Coulomb cut not supported in pair_style buck/long/coul/coul
Must use long-range Coulombic interactions.
E: Only one cutoff allowed when requesting all long
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style buck/long/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: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
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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