First commit

- added spin/kk style files
- modified few necessary files
- compiles, but SegFault when running

src/KOKKOS/Install.sh

@@ -63,6 +63,8 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp
 action atom_vec_bond_kokkos.h atom_vec_bond.h
 action atom_vec_charge_kokkos.cpp
 action atom_vec_charge_kokkos.h
+action atom_vec_spin_kokkos.cpp
+action atom_vec_spin_kokkos.h
 action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp
 action atom_vec_dpd_kokkos.h atom_vec_dpd.h
 action atom_vec_full_kokkos.cpp atom_vec_full.cpp

src/KOKKOS/atom_kokkos.cpp

@@ -76,6 +76,12 @@ AtomKokkos::~AtomKokkos()
   memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
   memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
 
+  // SPIN package
+
+  memoryKK->destroy_kokkos(k_sp, sp);
+  memoryKK->destroy_kokkos(k_fm, fm);
+  memoryKK->destroy_kokkos(k_fm_long, fm_long);
+
   // USER-DPD package
   memoryKK->destroy_kokkos(k_uCond,uCond);
   memoryKK->destroy_kokkos(k_uMech,uMech);

src/KOKKOS/atom_kokkos.h

@@ -54,6 +54,11 @@ class AtomKokkos : public Atom {
 
   DAT::tdual_float_2d k_dvector;
 
+  // SPIN package
+
+  DAT::tdual_sp_array k_sp;
+  DAT::tdual_fm_array k_fm;
+  DAT::tdual_fm_long_array k_fm_long;
 
 // USER-DPD package
   DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew,

src/KOKKOS/atom_vec_spin_kokkos.h

@@ -0,0 +1,132 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(spin/kk,AtomVecSpinKokkos)
+AtomStyle(spin/kk/device,AtomVecSpinKokkos)
+AtomStyle(spin/kk/host,AtomVecSpinKokkos)
+
+#else
+
+#ifndef LMP_ATOM_VEC_SPIN_KOKKOS_H
+#define LMP_ATOM_VEC_SPIN_KOKKOS_H
+
+#include "atom_vec_kokkos.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecSpinKokkos : public AtomVecKokkos {
+ public:
+  AtomVecSpinKokkos(class LAMMPS *);
+  void grow(int);
+  void copy(int, int, int);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  int pack_border_hybrid(int, int *, double *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int unpack_border_hybrid(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  int data_atom_hybrid(int, char **);
+  void pack_data(double **);
+  int pack_data_hybrid(int, double *);
+  void write_data(FILE *, int, double **);
+  int write_data_hybrid(FILE *, double *);
+  double memory_usage();
+  
+  // clear magnetic and mechanic forces
+
+  void force_clear(int, size_t);
+
+  void grow_reset();
+  // input lists to be checked
+  int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
+                         DAT::tdual_xfloat_2d buf,int iswap,
+                         int pbc_flag, int *pbc, ExecutionSpace space);
+  void unpack_border_kokkos(const int &n, const int &nfirst,
+                            const DAT::tdual_xfloat_2d &buf,
+                            ExecutionSpace space);
+  int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
+                           DAT::tdual_int_1d k_sendlist,
+                           DAT::tdual_int_1d k_copylist,
+                           ExecutionSpace space, int dim,
+                           X_FLOAT lo, X_FLOAT hi);
+  int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
+                             int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
+                             ExecutionSpace space);
+
+  void sync(ExecutionSpace space, unsigned int mask);
+  void modified(ExecutionSpace space, unsigned int mask);
+  void sync_overlapping_device(ExecutionSpace space, unsigned int mask);
+
+ protected:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;           // lattice quantities
+
+                                // spin quantities
+  double **sp;                  // sp[i][0-2] direction of the spin i
+                                // sp[i][3] atomic magnetic moment of the spin i
+  double **fm;                  // fm[i][0-2] direction of magnetic precession
+  double **fm_long;             // storage of long-range spin prec. components
+
+  DAT::t_tagint_1d d_tag;
+  HAT::t_tagint_1d h_tag;
+
+  DAT::t_int_1d d_type, d_mask;
+  HAT::t_int_1d h_type, h_mask;
+
+  DAT::t_imageint_1d d_image;
+  HAT::t_imageint_1d h_image;
+
+  DAT::t_x_array d_x;
+  DAT::t_v_array d_v;
+  DAT::t_f_array d_f;
+
+  DAT::t_sp_array d_sp;
+  DAT::t_fm_array d_fm;
+  DAT::t_fm_long_array d_fm_long;
+
+  HAT::t_sp_array h_sp;
+  HAT::t_fm_array h_fm;
+  HAT::t_fm_long_array h_fm_long;
+
+  DAT::tdual_int_1d k_count;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/

src/KOKKOS/kokkos_type.h

@@ -758,6 +758,38 @@ typedef tdual_virial_array::t_dev_um t_virial_array_um;
 typedef tdual_virial_array::t_dev_const_um t_virial_array_const_um;
 typedef tdual_virial_array::t_dev_const_randomread t_virial_array_randomread;
 
+// Spin Types
+
+//3d SP_FLOAT array n*4
+#ifdef LMP_KOKKOS_NO_LEGACY
+typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutLeft, LMPDeviceType> tdual_sp_array;
+#else
+typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array;
+#endif
+typedef tdual_sp_array::t_dev t_sp_array;
+typedef tdual_sp_array::t_dev_const t_sp_array_const;
+typedef tdual_sp_array::t_dev_um t_sp_array_um;
+typedef tdual_sp_array::t_dev_const_um t_sp_array_const_um;
+typedef tdual_sp_array::t_dev_const_randomread t_sp_array_randomread;
+
+//3d FM_FLOAT array n*3
+
+typedef Kokkos::DualView<F_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_fm_array;
+typedef tdual_fm_array::t_dev t_fm_array;
+typedef tdual_fm_array::t_dev_const t_fm_array_const;
+typedef tdual_fm_array::t_dev_um t_fm_array_um;
+typedef tdual_fm_array::t_dev_const_um t_fm_array_const_um;
+typedef tdual_fm_array::t_dev_const_randomread t_fm_array_randomread;
+
+//3d FML_FLOAT array n*3
+
+typedef Kokkos::DualView<F_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_fm_long_array;
+typedef tdual_fm_long_array::t_dev t_fm_long_array;
+typedef tdual_fm_long_array::t_dev_const t_fm_long_array_const;
+typedef tdual_fm_long_array::t_dev_um t_fm_long_array_um;
+typedef tdual_fm_long_array::t_dev_const_um t_fm_long_array_const_um;
+typedef tdual_fm_long_array::t_dev_const_randomread t_fm_long_array_randomread;
+
 //Energy Types
 //1d E_FLOAT array n
 
@@ -994,6 +1026,33 @@ typedef tdual_virial_array::t_host_um t_virial_array_um;
 typedef tdual_virial_array::t_host_const_um t_virial_array_const_um;
 typedef tdual_virial_array::t_host_const_randomread t_virial_array_randomread;
 
+// Spin types
+
+//2d X_FLOAT array n*3
+typedef Kokkos::DualView<X_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array;
+typedef tdual_sp_array::t_host t_sp_array;
+typedef tdual_sp_array::t_host_const t_sp_array_const;
+typedef tdual_sp_array::t_host_um t_sp_array_um;
+typedef tdual_sp_array::t_host_const_um t_sp_array_const_um;
+typedef tdual_sp_array::t_host_const_randomread t_sp_array_randomread;
+
+//2d F_FLOAT array n*3
+typedef Kokkos::DualView<F_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_fm_array;
+//typedef Kokkos::DualView<F_FLOAT*[3], LMPDeviceType::array_layout, LMPDeviceType> tdual_f_array;
+typedef tdual_fm_array::t_host t_fm_array;
+typedef tdual_fm_array::t_host_const t_fm_array_const;
+typedef tdual_fm_array::t_host_um t_fm_array_um;
+typedef tdual_fm_array::t_host_const_um t_fm_array_const_um;
+typedef tdual_fm_array::t_host_const_randomread t_fm_array_randomread;
+
+//2d F_FLOAT array n*3
+typedef Kokkos::DualView<F_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_fm_long_array;
+//typedef Kokkos::DualView<F_FLOAT*[3], LMPDeviceType::array_layout, LMPDeviceType> tdual_f_array;
+typedef tdual_fm_long_array::t_host t_fm_long_array;
+typedef tdual_fm_long_array::t_host_const t_fm_long_array_const;
+typedef tdual_fm_long_array::t_host_um t_fm_long_array_um;
+typedef tdual_fm_long_array::t_host_const_um t_fm_long_array_const_um;
+typedef tdual_fm_long_array::t_host_const_randomread t_fm_long_array_randomread;
 
 
 //Energy Types

src/atom_masks.h

@@ -42,6 +42,12 @@
 #define ENERGY_MASK    0x00010000
 #define VIRIAL_MASK    0x00020000
 
+// SPIN
+
+#define SP_MASK         0x00000001
+#define FM_MASK         0x00000002
+#define FML_MASK        0x00000004
+
 // DPD
 
 #define DPDRHO_MASK       0x00040000