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lammps/src/KOKKOS/fix_setforce_kokkos.h
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fix_setforce_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(setforce/kk,FixSetForceKokkos<LMPDeviceType>)
FixStyle(setforce/kk/device,FixSetForceKokkos<LMPDeviceType>)
FixStyle(setforce/kk/host,FixSetForceKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_SET_FORCE_KOKKOS_H
#define LMP_FIX_SET_FORCE_KOKKOS_H
#include "fix_setforce.h"
#include "region.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
struct s_double_3 {
double d0, d1, d2;
KOKKOS_INLINE_FUNCTION
s_double_3() {
d0 = d1 = d2 = 0.0;
}
KOKKOS_INLINE_FUNCTION
s_double_3& operator+=(const s_double_3 &rhs){
d0 += rhs.d0;
d1 += rhs.d1;
d2 += rhs.d2;
return *this;
}
KOKKOS_INLINE_FUNCTION
void operator+=(const volatile s_double_3 &rhs) volatile {
d0 += rhs.d0;
d1 += rhs.d1;
d2 += rhs.d2;
}
};
typedef s_double_3 double_3;
struct TagFixSetForceConstant{};
struct TagFixSetForceNonConstant{};
template<class DeviceType>
class FixSetForceKokkos : public FixSetForce {
public:
typedef DeviceType device_type;
typedef double_3 value_type;
typedef ArrayTypes<DeviceType> AT;
FixSetForceKokkos(class LAMMPS *, int, char **);
~FixSetForceKokkos();
void init();
void post_force(int);
KOKKOS_INLINE_FUNCTION
void operator()(TagFixSetForceConstant, const int&, double_3&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixSetForceNonConstant, const int&, double_3&) const;
private:
DAT::tdual_ffloat_2d k_sforce;
DAT::t_ffloat_2d_randomread d_sforce;
DAT::t_int_1d d_match;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread mask;
Region* region;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot (yet) use respa with Kokkos
Self-explanatory.
*/
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