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Viewing changes to src/USER-CUDA/fix_shake_cuda.h

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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src/USER-CUDA/fix_shake_cuda.h
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/* ----------------------------------------------------------------------
 
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/* -*- c++ -*- ----------------------------------------------------------
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   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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   http://lammps.sandia.gov, Sandia National Laboratories
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   Steve Plimpton, sjplimp@sandia.gov
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  void set_arrays(int);
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  int pack_exchange(int, double *);
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  int unpack_exchange(int, double *);
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  int pack_comm(int, int *, double *, int, int *);
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  void unpack_comm(int, int, double *);
 
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  int pack_forward_comm(int, int *, double *, int, int *);
 
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  void unpack_forward_comm(int, int, double *);
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  int dof(int);
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  void reset_dt();
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  bool neighbor_step;                                         // was neighboring done in this step -> need to run the Cuda_FixShake_Init
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  double *bond_distance,*angle_distance; // constraint distances
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  cCudaData<double           , X_FLOAT , xx >* cu_bond_distance;
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  cCudaData<double           , X_FLOAT , xx >* cu_angle_distance;
 
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  cCudaData<double           , X_CFLOAT , xx >* cu_bond_distance;
 
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  cCudaData<double           , X_CFLOAT , xx >* cu_angle_distance;
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  int ifix_respa;                        // rRESPA fix needed by SHAKE
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  int nlevels_respa;                     // copies of needed rRESPA variables
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  cCudaData<int           , int            , xx >* cu_shake_flag;
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  cCudaData<int           , int            , yx >* cu_shake_atom;
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  cCudaData<int           , int            , yx >* cu_shake_type;
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  cCudaData<double           , X_FLOAT , xy >* cu_xshake;
 
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  cCudaData<double           , X_CFLOAT , xy >* cu_xshake;
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  cCudaData<int           , int            , xx >* cu_list;
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  cCudaData<double           , ENERGY_FLOAT , xx >* cu_virial;
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  int* countoccur;
 
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  cCudaData<double           , ENERGY_CFLOAT , xx >* cu_virial;
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  int vflag;                            // virial flag
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  double dtv,dtfsq;                     // timesteps for trial move
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  double dtf_inner,dtf_innerhalf;       // timesteps for rRESPA trial move
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