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lammps/src/KOKKOS/pair_hybrid_kokkos.h
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pair_hybrid_kokkos.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(hybrid/kk,PairHybridKokkos)
#else
#ifndef LMP_PAIR_HYBRID_KOKKOS_H
#define LMP_PAIR_HYBRID_KOKKOS_H
#include <stdio.h>
#include "pair_hybrid.h"
#include "pair_kokkos.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
class PairHybridKokkos : public PairHybrid {
friend class FixGPU;
friend class FixIntel;
friend class FixOMP;
friend class Force;
friend class Respa;
friend class Info;
public:
typedef LMPDeviceType device_type;
PairHybridKokkos(class LAMMPS *);
virtual ~PairHybridKokkos();
void compute(int, int);
private:
DAT::t_x_array_randomread x;
DAT::t_f_array f;
friend void pair_virial_fdotr_compute<PairHybridKokkos>(PairHybridKokkos*);
};
}
#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: Pair style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Pair style hybrid cannot have none as an argument
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair coeff for hybrid has invalid style
Style in pair coeff must have been listed in pair_style command.
E: Pair hybrid sub-style is not used
No pair_coeff command used a sub-style specified in the pair_style
command.
E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting
Cannot override a setting of 0.0 or 1.0 or change a setting between
0.0 and 1.0.
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: Invoked pair single on pair style none
A command (e.g. a dump) attempted to invoke the single() function on a
pair style none, which is illegal. You are probably attempting to
compute per-atom quantities with an undefined pair style.
E: Pair hybrid sub-style does not support single call
You are attempting to invoke a single() call on a pair style
that doesn't support it.
E: Pair hybrid single calls do not support per sub-style special bond values
Self-explanatory.
E: Unknown pair_modify hybrid sub-style
The choice of sub-style is unknown.
E: Coulomb cutoffs of pair hybrid sub-styles do not match
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same.
*/
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