git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10668 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/gpu/lal_sw.h

@@ -0,0 +1,73 @@
+/***************************************************************************
+                                    sw.h
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the sw pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : Tue March 26, 2013
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#ifndef LAL_SW_H
+#define LAL_SW_H
+
+#include "lal_base_three.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class SW : public BaseThree<numtyp, acctyp> {
+ public:
+  SW();
+  ~SW(); 
+
+  /// 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 nlocal, const int nall, const int max_nbors, 
+           const double cell_size, const double gpu_split, FILE *screen,
+           const double epsilon, const double sigma,
+           const double lambda, const double gamma,
+           const double costheta, const double biga,
+           const double bigb, const double powerp,
+           const double powerq, const double cut, const double cutsq);
+           
+  /// 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;
+
+ private:
+  bool _allocated;
+  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  numtyp sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta;
+  numtyp sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq;
+};
+
+}
+
+#endif
+