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fix_langevin_kokkos.h
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Thu, Jun 27, 15:06

fix_langevin_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(langevin/kk,FixLangevinKokkos<LMPDeviceType>)
FixStyle(langevin/kk/device,FixLangevinKokkos<LMPDeviceType>)
FixStyle(langevin/kk/host,FixLangevinKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_LANGEVIN_KOKKOS_H
#define LMP_FIX_LANGEVIN_KOKKOS_H
#include "fix_langevin.h"
#include "kokkos_type.h"
#include "Kokkos_Random.hpp"
#include "comm_kokkos.h"
namespace LAMMPS_NS {
struct s_FSUM {
double fx, fy, fz;
KOKKOS_INLINE_FUNCTION
s_FSUM() {
fx = fy = fz = 0.0;
}
KOKKOS_INLINE_FUNCTION
s_FSUM& operator+=(const s_FSUM &rhs){
fx += rhs.fx;
fy += rhs.fy;
fz += rhs.fz;
return *this;
}
KOKKOS_INLINE_FUNCTION
volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile {
fx += rhs.fx;
fy += rhs.fy;
fz += rhs.fz;
return *this;
}
};
typedef s_FSUM FSUM;
template<class DeviceType>
class FixLangevinKokkos;
template<class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
class FixLangevinKokkosPostForceFunctor;
template<class DeviceType> class FixLangevinKokkosZeroForceFunctor;
template<class DeviceType> class FixLangevinKokkosTallyEnergyFunctor;
template<class DeviceType>
class FixLangevinKokkos : public FixLangevin {
public:
FixLangevinKokkos(class LAMMPS *, int, char **);
~FixLangevinKokkos();
void cleanup_copy();
void init();
void post_force(int);
void reset_dt();
void grow_arrays(int);
void copy_arrays(int i, int j, int delflag);
double compute_scalar();
void end_of_step();
template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
KOKKOS_INLINE_FUNCTION
FSUM post_force_item(int) const;
KOKKOS_INLINE_FUNCTION
void zero_force_item(int) const;
KOKKOS_INLINE_FUNCTION
double compute_energy_item(int) const;
private:
class CommKokkos *commKK;
double *rmass;
typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
HAT::t_double_2d h_franprev;
typename ArrayTypes<DeviceType>::tdual_double_2d k_flangevin;
typename ArrayTypes<DeviceType>::t_double_2d d_flangevin;
HAT::t_double_2d h_flangevin;
typename ArrayTypes<DeviceType>::tdual_double_1d k_tforce;
typename ArrayTypes<DeviceType>::t_double_1d d_tforce;
HAT::t_double_1d h_tforce;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d type;
typename ArrayTypes<DeviceType>::t_int_1d mask;
typename ArrayTypes<DeviceType>::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio;
typename ArrayTypes<DeviceType>::t_double_1d d_gfactor1, d_gfactor2, d_ratio;
HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio;
typedef Kokkos::DualView<double[3], DeviceType>
tdual_double_1d_3n;
tdual_double_1d_3n k_fsumall;
typename tdual_double_1d_3n::t_dev d_fsumall;
typename tdual_double_1d_3n::t_host h_fsumall;
double boltz,dt,mvv2e,ftm2v,fran_prop_const;
void compute_target();
Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
};
template <class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
struct FixLangevinKokkosPostForceFunctor {
typedef DeviceType device_type;
typedef FSUM value_type;
FixLangevinKokkos<DeviceType> c;
FixLangevinKokkosPostForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
c(*c_ptr) {}
~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();}
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
}
KOKKOS_INLINE_FUNCTION
void operator()(const int i, value_type &fsum) const {
fsum += c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
}
KOKKOS_INLINE_FUNCTION
static void init(volatile value_type &update) {
update.fx = 0.0;
update.fy = 0.0;
update.fz = 0.0;
}
KOKKOS_INLINE_FUNCTION
static void join(volatile value_type &update,
const volatile value_type &source) {
update.fx += source.fx;
update.fy += source.fy;
update.fz += source.fz;
}
};
template <class DeviceType>
struct FixLangevinKokkosZeroForceFunctor {
typedef DeviceType device_type ;
FixLangevinKokkos<DeviceType> c;
FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
c(*c_ptr) {c.cleanup_copy();}
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
c.zero_force_item(i);
}
};
template<class DeviceType>
struct FixLangevinKokkosTallyEnergyFunctor {
typedef DeviceType device_type ;
FixLangevinKokkos<DeviceType> c;
typedef double value_type;
FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
c(*c_ptr) {c.cleanup_copy();}
KOKKOS_INLINE_FUNCTION
void operator()(const int i, value_type &energy) const {
energy += c.compute_energy_item(i);
}
KOKKOS_INLINE_FUNCTION
static void init(volatile value_type &update) {
update = 0.0;
}
KOKKOS_INLINE_FUNCTION
static void join(volatile value_type &update,
const volatile value_type &source) {
update += source;
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Fix langevin omega is not yet implemented with kokkos
This option is not yet available.
E: Fix langevin angmom is not yet implemented with kokkos
This option is not yet available.
E: Cannot zero Langevin force of 0 atoms
The group has zero atoms, so you cannot request its force
be zeroed.
E: Fix langevin variable returned negative temperature
Self-explanatory.
*/

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