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lammps/src/KOKKOS/fix_nh_kokkos.h
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fix_nh_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.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_NH_KOKKOS_H
#define LMP_FIX_NH_KOKKOS_H
#include "fix_nh.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int TRICLINIC_FLAG>
struct TagFixNH_nh_v_press{};
template<int RMASS>
struct TagFixNH_nve_v{};
struct TagFixNH_nve_x{};
struct TagFixNH_nh_v_temp{};
template<class DeviceType>
class FixNHKokkos : public FixNH {
public:
typedef DeviceType device_type;
FixNHKokkos(class LAMMPS *, int, char **);
virtual ~FixNHKokkos();
virtual void init();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void pre_exchange();
template<int TRICLINIC_FLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagFixNH_nh_v_press<TRICLINIC_FLAG>, const int&) const;
template<int RMASS>
KOKKOS_INLINE_FUNCTION
void operator()(TagFixNH_nve_v<RMASS>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixNH_nve_x, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixNH_nh_v_temp, const int&) const;
protected:
virtual void remap();
virtual void nve_x(); // may be overwritten by child classes
virtual void nve_v();
virtual void nh_v_press();
virtual void nh_v_temp();
F_FLOAT factor[3];
class DomainKokkos *domainKK;
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array_const f;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_int_1d type;
typename ArrayTypes<DeviceType>::t_int_1d mask;
};
}
#endif
/* ERROR/WARNING messages:
E: Cannot (yet) use rigid bodies with fix nh and Kokkos
Self-explanatory.
E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
Self-explanatory. The change in the box tilt is too extreme
on a short timescale.
*/
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