git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-08-19 15:16:24 +00:00
parent 21f8abda24
commit 071ded95fc
10 changed files with 2048 additions and 0 deletions
--- a/lib/gpu/lal_tersoff.h
+++ b/lib/gpu/lal_tersoff.h
@ -0,0 +1,116 @@
+/***************************************************************************
+                                 tersoff.h
+                             -------------------
+                              Trung Dac Nguyen
+
+  Class for acceleration of the tersoff pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : Thu April 17, 2014
+    email                : ndactrung@gmail.com
+ ***************************************************************************/
+
+#ifndef LAL_TERSOFF_H
+#define LAL_TERSOFF_H
+
+#include "lal_base_three.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class Tersoff : public BaseThree<numtyp, acctyp> {
+ public:
+  Tersoff();
+  ~Tersoff();
+
+  /// Clear any previous data and set up for a new LAMMPS run for generic systems
+  /** \param max_nbors initial number of rows in the neighbor matrix
+    * \param cell_size cutoff + skin
+    * \param gpu_split fraction of particles handled by device
+    * 
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(const int ntypes, const int nlocal, const int nall, const int max_nbors, 
+           const double cell_size, const double gpu_split, FILE *screen,
+           int* host_map, const int nelements, int*** host_elem2param, const int nparams, 
+           const double* lam1, const double* lam2, const double* lam3,
+           const double* powermint, const double* biga, const double* bigb,
+           const double* bigr, const double* bigd, const double* c1, const double* c2,
+           const double* c3, const double* c4, const double* c, const double* d, 
+           const double* h, const double* gamma, const double* beta, 
+           const double* powern, const double* cutsq);
+
+  /// Pair loop with host neighboring
+  void compute(const int f_ago, const int inum_full, const int nall, 
+               const int nlist, double **host_x, int *host_type,
+               int *ilist, int *numj, int **firstneigh, const bool eflag,
+               const bool vflag, const bool eatom, const bool vatom,
+               int &host_start, const double cpu_time, bool &success);
+
+  /// Pair loop with device neighboring
+  int ** compute(const int ago, const int inum_full,
+                 const int nall, double **host_x, int *host_type, double *sublo,
+                 double *subhi, tagint *tag, int **nspecial,
+                 tagint **special, const bool eflag, const bool vflag, 
+                 const bool eatom, const bool vatom, int &host_start, 
+                 int **ilist, int **numj, const double cpu_time, bool &success);
+           
+  /// Clear all host and device data
+  /** \note This is called at the beginning of the init() routine **/
+  void clear();
+
+  /// Returns memory usage on device per atom
+  int bytes_per_atom(const int max_nbors) const;
+
+  /// Total host memory used by library for pair style
+  double host_memory_usage() const;
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// If atom type constants fit in shared memory, use fast kernels
+  bool shared_types;
+
+  /// Number of atom types   
+  int _lj_types;
+
+  /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
+  UCL_D_Vec<numtyp4> ts1;
+  /// ts2.x = biga, ts2.y = bigb,  ts2.z = bigr, ts2.w = bigd
+  UCL_D_Vec<numtyp4> ts2;
+  /// ts3.x = c1,   ts3.y = c2,    ts3.z = c3,   ts3.w = c4
+  UCL_D_Vec<numtyp4> ts3;
+  /// ts4.x = c,    ts4.y = d,     ts4.z = h,    ts4.w = gamma
+  UCL_D_Vec<numtyp4> ts4;
+  /// ts5.x = beta, ts5.y = powern
+  UCL_D_Vec<numtyp4> ts5;
+
+  UCL_D_Vec<numtyp> cutsq;
+
+  UCL_D_Vec<int> elem2param;
+  UCL_D_Vec<int> map;
+  int _nparams,_nelements;
+
+  /// Per-atom arrays
+  UCL_D_Vec<numtyp>   _zetaij;
+
+  UCL_Kernel k_zeta;
+  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, zeta_tex;
+
+  int _max_zij_size, _max_nbors;
+
+ private:
+  bool _allocated;
+  void loop(const bool _eflag, const bool _vflag, const int evatom);
+};
+
+}
+
+#endif
+