Unverified Commit b38e95f8 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #1895 from stanmoore1/kk_compute_orientorder_atom 

Add Kokkos version of compute orientorder/atom
parents 0f28e0eb ee9757b1

doc/src/compute_orientorder_atom.rst

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compute orientorder/atom command

================================



compute orientorder/atom/kk command

=======================



Syntax

""""""
@@ -128,6 +131,30 @@ too frequently. 
   :doc:`special_bonds <special_bonds>` command that includes all pairs in

   the neighbor list.



----------





Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are

functionally the same as the corresponding style without the suffix.

They have been optimized to run faster, depending on your available

hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc

page.  The accelerated styles take the same arguments and should

produce the same results, except for round-off and precision issues.



These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,

USER-OMP and OPT packages, respectively.  They are only enabled if

LAMMPS was built with those packages.  See the :doc:`Build package <Build_package>` doc page for more info.



You can specify the accelerated styles explicitly in your input script

by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the

:doc:`suffix <suffix>` command in your input script.



See the :doc:`Speed packages <Speed_packages>` doc page for more

instructions on how to use the accelerated styles effectively.





----------



**Output info:**



This compute calculates a per-atom array with *nlvalues* columns,

src/KOKKOS/Install.sh

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@@ -85,6 +85,8 @@ action comm_kokkos.cpp 
action comm_kokkos.h

action comm_tiled_kokkos.cpp

action comm_tiled_kokkos.h

action compute_orientorder_atom_kokkos.cpp

action compute_orientorder_atom_kokkos.h

action compute_temp_kokkos.cpp

action compute_temp_kokkos.h

action dihedral_charmm_kokkos.cpp dihedral_charmm.cpp

src/KOKKOS/compute_orientorder_atom_kokkos.cpp

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src/KOKKOS/compute_orientorder_atom_kokkos.h

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/* -*- 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 COMPUTE_CLASS



ComputeStyle(orientorder/atom/kk,ComputeOrientOrderAtomKokkos<LMPDeviceType>)

ComputeStyle(orientorder/atom/kk/device,ComputeOrientOrderAtomKokkos<LMPDeviceType>)

ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos<LMPHostType>)



#else



#ifndef LMP_COMPUTE_ORIENTORDER_ATOM_KOKKOS_H

#define LMP_COMPUTE_ORIENTORDER_ATOM_KOKKOS_H



#include "compute_orientorder_atom.h"

#include "kokkos_type.h"



namespace LAMMPS_NS {



struct TagComputeOrientOrderAtomNeigh{};

struct TagComputeOrientOrderAtomSelect3{};

struct TagComputeOrientOrderAtomBOOP1{};

struct TagComputeOrientOrderAtomBOOP2{};



template<class DeviceType>

class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom {

 public:

  typedef Kokkos::View<int*, DeviceType> t_sna_1i;

  typedef Kokkos::View<double*, DeviceType> t_sna_1d;

  typedef Kokkos::View<double*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1d_atomic;

  typedef Kokkos::View<int**, Kokkos::LayoutRight, DeviceType> t_sna_2i_lr;

  typedef Kokkos::View<int**, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Unmanaged> > t_sna_2i_lr_um;

  typedef Kokkos::View<int**, DeviceType> t_sna_2i;

  typedef Kokkos::View<double**, DeviceType> t_sna_2d;

  typedef Kokkos::View<double**, Kokkos::LayoutRight, DeviceType> t_sna_2d_lr;

  typedef Kokkos::DualView<double**, Kokkos::LayoutRight, DeviceType> tdual_sna_2d_lr;

  typedef Kokkos::View<double**, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Unmanaged> > t_sna_2d_lr_um;

  typedef Kokkos::View<double***, DeviceType> t_sna_3d;

  typedef Kokkos::View<double***, Kokkos::LayoutRight, DeviceType> t_sna_3d_lr;

  typedef Kokkos::View<double***, Kokkos::LayoutRight, DeviceType, Kokkos::MemoryTraits<Kokkos::Unmanaged> > t_sna_3d_lr_um;

  typedef Kokkos::View<double***[3], DeviceType> t_sna_4d;

  typedef Kokkos::View<double**[3], DeviceType> t_sna_3d3;

  typedef Kokkos::View<double*****, DeviceType> t_sna_5d;



  typedef Kokkos::View<SNAcomplex*, DeviceType> t_sna_1c;

  typedef Kokkos::View<SNAcomplex*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1c_atomic;

  typedef Kokkos::View<SNAcomplex**, DeviceType> t_sna_2c;

  typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutRight, DeviceType> t_sna_2c_lr;

  typedef Kokkos::View<SNAcomplex***, DeviceType> t_sna_3c;

  typedef Kokkos::View<SNAcomplex***[3], DeviceType> t_sna_4c;

  typedef Kokkos::View<SNAcomplex**[3], DeviceType> t_sna_3c3;

  typedef Kokkos::View<SNAcomplex*****, DeviceType> t_sna_5c;



  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  typedef int value_type;



  ComputeOrientOrderAtomKokkos(class LAMMPS *, int, char **);

  ~ComputeOrientOrderAtomKokkos();

  void init();

  void compute_peratom();

  t_sna_1i d_qlist;



  template<class TagStyle>

  void check_team_size_for(int, int&, int);



  KOKKOS_INLINE_FUNCTION

  void operator() (TagComputeOrientOrderAtomNeigh, const typename Kokkos::TeamPolicy<DeviceType, TagComputeOrientOrderAtomNeigh>::member_type& team) const;



  KOKKOS_INLINE_FUNCTION

  void operator() (TagComputeOrientOrderAtomSelect3, const int& ii) const;



  KOKKOS_INLINE_FUNCTION

  void operator() (TagComputeOrientOrderAtomBOOP1, const typename Kokkos::TeamPolicy<DeviceType, TagComputeOrientOrderAtomBOOP1>::member_type& team) const;



  KOKKOS_INLINE_FUNCTION

  void operator() (TagComputeOrientOrderAtomBOOP2, const int& ii) const;



  DAT::tdual_float_2d k_qnarray;

  typename AT::t_float_2d d_qnarray;



 private:

  int inum,chunk_size,chunk_offset;

  int host_flag;



  typename AT::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_int_1d mask;



  typename AT::t_neighbors_2d d_neighbors;

  typename AT::t_int_1d_randomread d_ilist;

  typename AT::t_int_1d_randomread d_numneigh;



  t_sna_1i d_ncount;

  t_sna_2d_lr d_distsq;

  t_sna_2i_lr d_nearest;

  t_sna_3d_lr d_rlist;



  t_sna_2d_lr_um d_distsq_um;

  t_sna_2i_lr_um d_nearest_um;

  t_sna_3d_lr_um d_rlist_um;



  t_sna_3c d_qnm;



  KOKKOS_INLINE_FUNCTION

  void select3(int, int, int) const;



  KOKKOS_INLINE_FUNCTION

  void calc_boop1(int, int, int) const;



  KOKKOS_INLINE_FUNCTION

  void calc_boop2(int, int) const;



  KOKKOS_INLINE_FUNCTION

  double polar_prefactor(int, int, double) const;



  KOKKOS_INLINE_FUNCTION

  double associated_legendre(int, int, double) const;



  void init_clebsch_gordan();

  t_sna_1d d_cglist;                     // Clebsch-Gordan coeffs

};



}



#endif

#endif



/* ERROR/WARNING messages:



*/

src/KOKKOS/compute_temp_kokkos.cpp

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ComputeTempKokkos<DeviceType>::ComputeTempKokkos(LAMMPS *lmp, int narg, char **arg) :

  ComputeTemp(lmp, narg, arg)

{

  kokkosable = 1;

  atomKK = (AtomKokkos *) atom;

  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

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