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lammps/src/KOKKOS/fix_qeq_reax_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 FIX_CLASS
FixStyle(qeq/reax/kk,FixQEqReaxKokkos<LMPDeviceType>)
FixStyle(qeq/reax/kk/device,FixQEqReaxKokkos<LMPDeviceType>)
FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_QEQ_REAX_KOKKOS_H
#define LMP_FIX_QEQ_REAX_KOKKOS_H
#include "fix_qeq_reax.h"
#include "kokkos_type.h"
#include "neigh_list.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
struct TagSparseMatvec1 {};
struct TagSparseMatvec2 {};
struct TagSparseMatvec3 {};
struct TagZeroQGhosts{};
template<class DeviceType>
class FixQEqReaxKokkos : public FixQEqReax {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
FixQEqReaxKokkos(class LAMMPS *, int, char **);
~FixQEqReaxKokkos();
void cleanup_copy();
void init();
void setup_pre_force(int);
void pre_force(int);
KOKKOS_INLINE_FUNCTION
void num_neigh_item(int, int&) const;
KOKKOS_INLINE_FUNCTION
void zero_item(int) const;
KOKKOS_INLINE_FUNCTION
void compute_h_item(int, int &, const bool &) const;
KOKKOS_INLINE_FUNCTION
void mat_vec_item(int) const;
KOKKOS_INLINE_FUNCTION
void sparse12_item(int) const;
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void sparse13_item(int) const;
KOKKOS_INLINE_FUNCTION
void sparse22_item(int) const;
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void sparse23_item(int) const;
KOKKOS_INLINE_FUNCTION
void sparse32_item(int) const;
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void sparse33_item(int) const;
typedef typename Kokkos::TeamPolicy <DeviceType, TagSparseMatvec1> ::member_type membertype1;
KOKKOS_INLINE_FUNCTION
void operator() (TagSparseMatvec1, const membertype1 &team) const;
typedef typename Kokkos::TeamPolicy <DeviceType, TagSparseMatvec2> ::member_type membertype2;
KOKKOS_INLINE_FUNCTION
void operator() (TagSparseMatvec2, const membertype2 &team) const;
typedef typename Kokkos::TeamPolicy <DeviceType, TagSparseMatvec3> ::member_type membertype3;
KOKKOS_INLINE_FUNCTION
void operator() (TagSparseMatvec3, const membertype3 &team) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagZeroQGhosts, const int&) const;
KOKKOS_INLINE_FUNCTION
void vecsum2_item(int) const;
KOKKOS_INLINE_FUNCTION
double norm1_item(int) const;
KOKKOS_INLINE_FUNCTION
double norm2_item(int) const;
KOKKOS_INLINE_FUNCTION
double dot1_item(int) const;
KOKKOS_INLINE_FUNCTION
double dot2_item(int) const;
KOKKOS_INLINE_FUNCTION
void precon1_item(int) const;
KOKKOS_INLINE_FUNCTION
void precon2_item(int) const;
KOKKOS_INLINE_FUNCTION
double precon_item(int) const;
KOKKOS_INLINE_FUNCTION
double vecacc1_item(int) const;
KOKKOS_INLINE_FUNCTION
double vecacc2_item(int) const;
KOKKOS_INLINE_FUNCTION
void calculate_q_item(int) const;
KOKKOS_INLINE_FUNCTION
double calculate_H_k(const F_FLOAT &r, const F_FLOAT &shld) const;
struct params_qeq{
KOKKOS_INLINE_FUNCTION
params_qeq(){chi=0;eta=0;gamma=0;};
KOKKOS_INLINE_FUNCTION
params_qeq(int i){chi=0;eta=0;gamma=0;};
F_FLOAT chi, eta, gamma;
};
virtual int pack_forward_comm(int, int *, double *, int, int *);
virtual void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
protected:
int inum;
int allocated_flag;
typedef Kokkos::DualView<int***,DeviceType> tdual_int_1d;
Kokkos::DualView<params_qeq*,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_qeq*, Kokkos::LayoutRight,DeviceType>::t_dev_const params;
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array_const f;
//typename ArrayTypes<DeviceType>::t_float_1d_randomread mass, q;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_float_1d q;
typename ArrayTypes<DeviceType>::t_int_1d type, mask;
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
DAT::tdual_float_1d k_q;
typename AT::t_float_1d d_q;
HAT::t_float_1d h_q;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist, d_numneigh;
DAT::tdual_ffloat_1d k_tap;
typename AT::t_ffloat_1d d_tap;
typename AT::t_int_1d d_firstnbr;
typename AT::t_int_1d d_numnbrs;
typename AT::t_int_1d d_jlist;
typename AT::t_ffloat_1d d_val;
DAT::tdual_ffloat_1d k_t, k_s;
typename AT::t_ffloat_1d d_Hdia_inv, d_b_s, d_b_t, d_t, d_s;
HAT::t_ffloat_1d h_t, h_s;
typename AT::t_ffloat_1d_randomread r_b_s, r_b_t, r_t, r_s;
DAT::tdual_ffloat_1d k_o, k_d;
typename AT::t_ffloat_1d d_p, d_o, d_r, d_d;
HAT::t_ffloat_1d h_o, h_d;
typename AT::t_ffloat_1d_randomread r_p, r_o, r_r, r_d;
DAT::tdual_ffloat_2d k_shield, k_s_hist, k_t_hist;
typename AT::t_ffloat_2d d_shield, d_s_hist, d_t_hist;
HAT::t_ffloat_2d h_s_hist, h_t_hist;
typename AT::t_ffloat_2d_randomread r_s_hist, r_t_hist;
void init_shielding_k();
void init_hist();
void allocate_matrix();
void allocate_array();
void cg_solve1();
void cg_solve2();
void calculate_q();
int neighflag, pack_flag;
int nlocal,nall,nmax,newton_pair;
int count, isuccess;
double alpha, beta, delta, cutsq;
int iswap;
int first;
typename AT::t_int_2d d_sendlist;
typename AT::t_xfloat_1d_um v_buf;
};
template <class DeviceType>
struct FixQEqReaxKokkosNumNeighFunctor {
typedef DeviceType device_type ;
typedef int value_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosNumNeighFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, int &maxneigh) const {
c.num_neigh_item(ii, maxneigh);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosMatVecFunctor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosMatVecFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.mat_vec_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosComputeHFunctor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosComputeHFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, int &m_fill, const bool &final) const {
c.compute_h_item(ii,m_fill,final);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosZeroFunctor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosZeroFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.zero_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosSparse12Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse12Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.sparse12_item(ii);
}
};
template <class DeviceType,int NEIGHFLAG>
struct FixQEqReaxKokkosSparse13Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse13Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.template sparse13_item<NEIGHFLAG>(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosSparse22Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse22Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.sparse22_item(ii);
}
};
template <class DeviceType,int NEIGHFLAG>
struct FixQEqReaxKokkosSparse23Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse23Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.template sparse23_item<NEIGHFLAG>(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosSparse32Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse32Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.sparse32_item(ii);
}
};
template <class DeviceType,int NEIGHFLAG>
struct FixQEqReaxKokkosSparse33Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosSparse33Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.template sparse33_item<NEIGHFLAG>(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosVecSum2Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosVecSum2Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.vecsum2_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosNorm1Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosNorm1Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.norm1_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosNorm2Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosNorm2Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.norm2_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosDot1Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosDot1Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.dot1_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosDot2Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosDot2Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.dot2_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosPrecon1Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosPrecon1Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.precon1_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosPrecon2Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosPrecon2Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.precon2_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosPreconFunctor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosPreconFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.precon_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosVecAcc1Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosVecAcc1Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.vecacc1_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosVecAcc2Functor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
typedef double value_type;
FixQEqReaxKokkosVecAcc2Functor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, value_type &tmp) const {
tmp += c.vecacc2_item(ii);
}
};
template <class DeviceType>
struct FixQEqReaxKokkosCalculateQFunctor {
typedef DeviceType device_type ;
FixQEqReaxKokkos<DeviceType> c;
FixQEqReaxKokkosCalculateQFunctor(FixQEqReaxKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii) const {
c.calculate_q_item(ii);
}
};
}
#endif
#endif
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