git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8694 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/gpu/lal_gauss.h

@@ -0,0 +1,77 @@
+/***************************************************************************
+                                    gauss.h
+                             -------------------
+                            Trung Dac Nguyen (ORNL)
+
+  Class for acceleration of the gauss pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : 
+    email                : nguyentd@ornl.gov
+ ***************************************************************************/
+
+#ifndef LAL_GAUSS_H
+#define LAL_GAYSS_H
+
+#include "lal_base_atomic.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class Gauss : public BaseAtomic<numtyp, acctyp> {
+ public:
+  Gauss();
+  ~Gauss(); 
+
+  /// Clear any previous data and set up for a new LAMMPS run
+  /** \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, double **host_cutsq,
+           double **host_a, double **host_b, double **host_offset, 
+           double *host_special_lj,
+           const int nlocal, const int nall, const int max_nbors, 
+           const int maxspecial, const double cell_size, 
+           const double gpu_split, FILE *screen);
+
+  /// 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 --------------------------
+
+  /// gauss1.x = a, gauss1.y = b, gauss1.z = cutsq, gauss1.w = offset
+  UCL_D_Vec<numtyp4> gauss1;
+  /// Special LJ values
+  UCL_D_Vec<numtyp> sp_lj;
+
+  /// If atom type constants fit in shared memory, use fast kernels
+  bool shared_types;
+
+  /// Number of atom types 
+  int _lj_types;
+
+ private:
+  bool _allocated;
+  void loop(const bool _eflag, const bool _vflag);
+};
+
+}
+
+#endif