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lammps/src/GPU/pair_lj_charmm_coul_long_gpu.h
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pair_lj_charmm_coul_long_gpu.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/charmm/coul/long/gpu,PairLJCharmmCoulLongGPU)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_GPU_H
#define LMP_PAIR_LJ_CHARMM_COUL_LONG_GPU_H
#include "pair_lj_charmm_coul_long.h"
namespace LAMMPS_NS {
class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong {
public:
PairLJCharmmCoulLongGPU(LAMMPS *lmp);
~PairLJCharmmCoulLongGPU();
void cpu_compute(int, int, int, int, int *, int *, int **);
void compute(int, int);
void init_style();
double memory_usage();
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
private:
int gpu_mode;
double cpu_time;
int *gpulist;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style lj/charmm/coul/long/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
UNDOCUMENTED
E: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/
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