git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6261 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-05-31 21:09:14 +00:00
parent 3692e8c68b
commit 2ea09945bf
121 changed files with 22597 additions and 16 deletions
--- a/src/USER-CUDA/fix_shake_cuda.h
+++ b/src/USER-CUDA/fix_shake_cuda.h
@ -0,0 +1,133 @@
+/* ----------------------------------------------------------------------
+   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 FIX_CLASS
+
+FixStyle(shake/cuda,FixShakeCuda)
+
+#else
+
+#ifndef LMP_FIX_SHAKE_CUDA_H
+#define LMP_FIX_SHAKE_CUDA_H
+
+#include "fix.h"
+#include "cuda_data.h"
+#include "cuda_precision.h"
+
+namespace LAMMPS_NS {
+
+class FixShakeCuda : public Fix {
+ public:
+  FixShakeCuda(class LAMMPS *, int, char **);
+  ~FixShakeCuda();
+  int setmask();
+  void init();
+  void setup(int);
+  void pre_neighbor();
+  void post_force(int);
+  //void post_force_respa(int, int, int);
+
+  double memory_usage();
+  void grow_arrays(int);
+  void copy_arrays(int, int);
+  void set_arrays(int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
+  int pack_comm(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+
+  int dof(int);
+  void reset_dt();
+
+  double time_postforce;
+ private:
+  class Cuda *cuda;
+  int me,nprocs;
+  double PI;
+  double tolerance;                      // SHAKE tolerance
+  int max_iter;                          // max # of SHAKE iterations
+  int output_every;                      // SHAKE stat output every so often
+  int next_output;                       // timestep for next output
+
+                                         // settings from input command
+  int *bond_flag,*angle_flag;            // bond/angle types to constrain
+  int *type_flag;                        // constrain bonds to these types
+  double *mass_list;                     // constrain bonds to these masses
+  int nmass;                             // # of masses in mass_list
+  bool neighbor_step;					 // was neighboring done in this step -> need to run the Cuda_FixShake_Init
+
+  double *bond_distance,*angle_distance; // constraint distances
+  cCudaData<double 	  , X_FLOAT , xx >* cu_bond_distance;
+  cCudaData<double 	  , X_FLOAT , xx >* cu_angle_distance;
+
+  int ifix_respa;                        // rRESPA fix needed by SHAKE
+  int nlevels_respa;                     // copies of needed rRESPA variables
+  int *loop_respa;
+  double *step_respa;
+
+  double **x,**v,**f;                    // local ptrs to atom class quantities
+  double *mass,*rmass;
+  int *type;
+  int nlocal;
+                                         // atom-based arrays
+  int *shake_flag;                       // 0 if atom not in SHAKE cluster
+                                         // 1 = size 3 angle cluster
+                                         // 2,3,4 = size of bond-only cluster
+  int **shake_atom;                      // global IDs of atoms in cluster
+                                         // central atom is 1st
+                                         // lowest global ID is 1st for size 2
+                                            
+  int **shake_type;                      // bondtype of each bond in cluster
+                                         // for angle cluster, 3rd value
+                                         //   is angletype
+  double **xshake;                       // unconstrained atom coords
+  cCudaData<int 	  , int	    , xx >* cu_shake_flag;
+  cCudaData<int 	  , int	    , yx >* cu_shake_atom;
+  cCudaData<int 	  , int	    , yx >* cu_shake_type;
+  cCudaData<double 	  , X_FLOAT , xy >* cu_xshake;
+  cCudaData<int 	  , int	    , xx >* cu_list;
+  cCudaData<double 	  , ENERGY_FLOAT , xx >* cu_virial;
+  int* countoccur;
+
+  int vflag;                            // virial flag
+  double dtv,dtfsq;                     // timesteps for trial move
+  double dtf_inner,dtf_innerhalf;       // timesteps for rRESPA trial move
+
+  int *list;                            // list of clusters to SHAKE
+  int nlist,maxlist;                    // size and max-size of list
+
+                                        // stat quantities
+  int *b_count,*b_count_all;            // counts for each bond type
+  double *b_ave,*b_max,*b_min;          // ave/max/min dist for each bond type
+  double *b_ave_all,*b_max_all,*b_min_all;   // MPI summing arrays
+  int *a_count,*a_count_all;            // ditto for angle types
+  double *a_ave,*a_max,*a_min;
+  double *a_ave_all,*a_max_all,*a_min_all;
+
+  void find_clusters();
+  void swap_clusters(int i,int j);
+  int masscheck(double);
+  void unconstrained_update();
+  void shake2(int);
+  void shake3(int);
+  void shake4(int);
+  void shake3angle(int);
+  void stats();
+  int bondfind(int, int, int);
+  int anglefind(int, int, int);
+};
+
+}
+
+#endif
+#endif