git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5545 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/gpu/crml_gpu_memory.h

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+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+ 
+/* ----------------------------------------------------------------------
+   Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
+------------------------------------------------------------------------- */
+
+#ifndef CRML_GPU_MEMORY_H
+#define CRML_GPU_MEMORY_H
+
+#include "charge_gpu_memory.h"
+
+template <class numtyp, class acctyp>
+class CRML_GPU_Memory : public ChargeGPUMemory<numtyp, acctyp> {
+ public:
+  CRML_GPU_Memory();
+  ~CRML_GPU_Memory();
+
+  /// 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 **/
+  bool init(const int ntypes, double host_cut_bothsq,
+            double **host_lj1, double **host_lj2, double **host_lj3,
+            double **host_lj4, 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, double host_cut_ljsq,
+            const double host_cut_coulsq, double *host_special_coul,
+            const double qqrd2e, const double g_ewald,
+            const double cut_lj_innersq, const double denom_lj, 
+            double **epsilon, double **sigma, const bool mix_arithmetic);
+
+  /// 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 --------------------------
+
+  /// x = lj1, y = lj2, z = lj3, w = lj4
+  UCL_D_Vec<numtyp4> lj1;
+  /// x = epsilon, y = sigma
+  UCL_D_Vec<numtyp2> ljd;
+  /// Special LJ values [0-3] and Special Coul values [4-7]
+  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;
+
+  numtyp _qqrd2e, _g_ewald, _denom_lj;
+
+  numtyp _cut_coulsq, _cut_bothsq, _cut_ljsq, _cut_lj_innersq;
+
+ private:
+  bool _allocated;
+  void loop(const bool _eflag, const bool _vflag);
+};
+
+#endif
+