Added the GPU version of sph/heatconduction

lib/gpu/lal_sph_heatconduction.h

@@ -0,0 +1,95 @@
+/***************************************************************************
+                             sph_heatconduction.h
+                             --------------------
+                            Trung Nguyen (U Chicago)
+
+  Class for acceleration of the sph heatconduction pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : December 2023
+    email                : ndactrung@gmail.com
+ ***************************************************************************/
+
+#ifndef LAL_SPH_LJ_H
+#define LAL_SPH_LJ_H
+
+#include "lal_base_sph.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class SPHHeatConduction : public BaseSPH<numtyp, acctyp> {
+ public:
+  SPHHeatConduction();
+  ~SPHHeatConduction();
+
+  /// 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 successful
+    * - -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_cut, double **host_alpha, double *host_mass,
+           const int dimension,  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;
+
+  void get_extra_data(double *host_rho, double *host_esph);
+
+  /// copy desph from device to host
+  void update_dE(void **dE_ptr);
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// coeff.x = alpha, coeff.y = cut, coeff.z = cutsq
+  UCL_D_Vec<numtyp4> coeff;
+
+  /// per-type coeffs
+  UCL_D_Vec<numtyp> mass;
+
+  /// 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;
+
+  /// Per-atom arrays
+  UCL_Vector<acctyp,acctyp> dE;
+  int _max_dE_size;
+
+  int _dimension;
+
+  /// pointer to host data
+  double *rho, *esph, *cv;
+
+ private:
+  bool _allocated;
+  int loop(const int eflag, const int vflag);
+};
+
+}
+
+#endif