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lammps/src/KOKKOS/compute_temp_kokkos.h
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compute_temp_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(temp/kk,ComputeTempKokkos<LMPDeviceType>)
ComputeStyle(temp/kk/device,ComputeTempKokkos<LMPDeviceType>)
ComputeStyle(temp/kk/host,ComputeTempKokkos<LMPHostType>)
#else
#ifndef LMP_COMPUTE_TEMP_KOKKOS_H
#define LMP_COMPUTE_TEMP_KOKKOS_H
#include "compute_temp.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
struct s_CTEMP {
double t0, t1, t2, t3, t4, t5;
KOKKOS_INLINE_FUNCTION
s_CTEMP() {
t0 = t1 = t2 = t3 = t4 = t5 = 0.0;
}
KOKKOS_INLINE_FUNCTION
s_CTEMP& operator+=(const s_CTEMP &rhs){
t0 += rhs.t0;
t1 += rhs.t1;
t2 += rhs.t2;
t3 += rhs.t3;
t4 += rhs.t4;
t5 += rhs.t5;
return *this;
}
KOKKOS_INLINE_FUNCTION
void operator+=(const volatile s_CTEMP &rhs) volatile {
t0 += rhs.t0;
t1 += rhs.t1;
t2 += rhs.t2;
t3 += rhs.t3;
t4 += rhs.t4;
t5 += rhs.t5;
}
};
typedef s_CTEMP CTEMP;
template<int RMASS>
struct TagComputeTempScalar{};
template<int RMASS>
struct TagComputeTempVector{};
template<class DeviceType>
class ComputeTempKokkos : public ComputeTemp {
public:
typedef DeviceType device_type;
typedef CTEMP value_type;
typedef ArrayTypes<DeviceType> AT;
ComputeTempKokkos(class LAMMPS *, int, char **);
virtual ~ComputeTempKokkos() {}
double compute_scalar();
void compute_vector();
template<int RMASS>
KOKKOS_INLINE_FUNCTION
void operator()(TagComputeTempScalar<RMASS>, const int&, CTEMP&) const;
template<int RMASS>
KOKKOS_INLINE_FUNCTION
void operator()(TagComputeTempVector<RMASS>, const int&, CTEMP&) const;
protected:
typename ArrayTypes<DeviceType>::t_v_array_randomread v;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_int_1d_randomread mask;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
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