Added the GPU version of pair edpd and mdpd

lib/gpu/lal_edpd.h

@@ -0,0 +1,106 @@
+/***************************************************************************
+                                 edpd.h
+                             -------------------
+                            Trung Dac Nguyen (U Chicago)
+
+  Class for acceleration of the dpd pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                : September 2023
+    email                : ndactrung@gmail.com
+ ***************************************************************************/
+
+#ifndef LAL_DPD_H
+#define LAL_DPD_H
+
+#include "lal_base_dpd.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class EDPD : public BaseDPD<numtyp, acctyp> {
+ public:
+  EDPD();
+  ~EDPD();
+
+  /// 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_a0,
+           double **host_gamma, double **host_cut, double **host_power,
+           double **host_kappa, double **host_powerT, double **host_cutT,
+           double ***host_sc, double ***host_kc, double *host_mass,
+           double *host_special_lj, const int power_flag, const int kappa_flag,
+           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;
+
+  /// Update coeff if needed (tstat only)
+  void update_coeff(int ntypes, double **host_a0, double **host_gamma,
+                    double **host_sigma, double **host_cut);
+
+  void get_extra_data(double *host_T, double *host_cv);
+
+  /// copy Q (flux) from device to host
+  void update_flux(void **flux_ptr);
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// coeff.x = a0, coeff.y = gamma, coeff.z = cut
+  UCL_D_Vec<numtyp4> coeff;
+  /// coeff2.x = power, coeff2.y = kappa, coeff2.z = powerT, coeff2.w = cutT
+  UCL_D_Vec<numtyp4> coeff2;
+
+  UCL_D_Vec<numtyp4> kc, sc;
+  UCL_D_Vec<numtyp> cutsq;
+
+  /// per-type array
+  UCL_D_Vec<numtyp> mass;
+
+  /// Special LJ values
+  UCL_D_Vec<numtyp> sp_lj, sp_sqrt;
+
+  /// 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> Q;
+  int _max_q_size;
+
+  int _power_flag, _kappa_flag;
+
+  /// pointer to host data
+  double *edpd_temp, *edpd_cv;
+
+ private:
+  bool _allocated;
+  int loop(const int eflag, const int vflag);
+};
+
+}
+
+#endif