Porting fix nve/sphere to Kokkos.
This commit is contained in:
Denis Taniguchi
@ -109,6 +109,8 @@ action fix_npt_kokkos.cpp
|
||||
action fix_npt_kokkos.h
|
||||
action fix_nve_kokkos.cpp
|
||||
action fix_nve_kokkos.h
|
||||
action fix_nve_sphere_kokkos.cpp
|
||||
action fix_nve_sphere_kokkos.h
|
||||
action fix_nvt_kokkos.cpp
|
||||
action fix_nvt_kokkos.h
|
||||
action fix_property_atom_kokkos.cpp
|
||||
|
||||
155
src/KOKKOS/fix_nve_sphere_kokkos.cpp
Normal file
155
src/KOKKOS/fix_nve_sphere_kokkos.cpp
Normal file
@ -0,0 +1,155 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "fix_nve_sphere_kokkos.h"
|
||||
#include "atom_masks.h"
|
||||
#include "atom_kokkos.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
enum{NONE,DIPOLE};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
FixNVESphereKokkos<DeviceType>::FixNVESphereKokkos(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixNVESphere(lmp, narg, arg)
|
||||
{
|
||||
kokkosable = 1;
|
||||
atomKK = (AtomKokkos *)atom;
|
||||
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
|
||||
|
||||
datamask_read = F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK;
|
||||
datamask_modify = X_MASK | V_MASK | OMEGA_MASK;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void FixNVESphereKokkos<DeviceType>::cleanup_copy()
|
||||
{
|
||||
id = style = NULL;
|
||||
vatom = NULL;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void FixNVESphereKokkos<DeviceType>::init()
|
||||
{
|
||||
FixNVESphere::init();
|
||||
|
||||
if (extra == DIPOLE) {
|
||||
error->all(FLERR,"Fix nve/sphere/kk doesn't yet support dipole");
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void FixNVESphereKokkos<DeviceType>::initial_integrate(int vflag)
|
||||
{
|
||||
atomKK->sync(execution_space,datamask_read);
|
||||
atomKK->modified(execution_space,datamask_modify);
|
||||
|
||||
x = atomKK->k_x.view<DeviceType>();
|
||||
v = atomKK->k_v.view<DeviceType>();
|
||||
omega = atomKK->k_omega.view<DeviceType>();
|
||||
f = atomKK->k_f.view<DeviceType>();
|
||||
torque = atomKK->k_torque.view<DeviceType>();
|
||||
mask = atomKK->k_mask.view<DeviceType>();
|
||||
rmass = atomKK->k_rmass.view<DeviceType>();
|
||||
radius = atomKK->k_radius.view<DeviceType>();
|
||||
|
||||
int nlocal = atom->nlocal;
|
||||
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
|
||||
|
||||
FixNVESphereKokkosInitialIntegrateFunctor<DeviceType> f(this);
|
||||
Kokkos::parallel_for(nlocal,f);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template <class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void FixNVESphereKokkos<DeviceType>::initial_integrate_item(const int i) const
|
||||
{
|
||||
const double dtfrotate = dtf / inertia;
|
||||
|
||||
if (mask(i) & groupbit) {
|
||||
const double dtfm = dtf / rmass(i);
|
||||
v(i,0) += dtfm * f(i,0);
|
||||
v(i,1) += dtfm * f(i,1);
|
||||
v(i,2) += dtfm * f(i,2);
|
||||
x(i,0) += dtv * v(i,0);
|
||||
x(i,1) += dtv * v(i,1);
|
||||
x(i,2) += dtv * v(i,2);
|
||||
|
||||
const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
|
||||
omega(i,0) += dtirotate * torque(i,0);
|
||||
omega(i,1) += dtirotate * torque(i,1);
|
||||
omega(i,2) += dtirotate * torque(i,2);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void FixNVESphereKokkos<DeviceType>::final_integrate()
|
||||
{
|
||||
atomKK->sync(execution_space,datamask_read);
|
||||
atomKK->modified(execution_space,datamask_modify);
|
||||
|
||||
v = atomKK->k_v.view<DeviceType>();
|
||||
omega = atomKK->k_omega.view<DeviceType>();
|
||||
f = atomKK->k_f.view<DeviceType>();
|
||||
torque = atomKK->k_torque.view<DeviceType>();
|
||||
mask = atomKK->k_mask.view<DeviceType>();
|
||||
rmass = atomKK->k_rmass.view<DeviceType>();
|
||||
radius = atomKK->k_radius.view<DeviceType>();
|
||||
|
||||
int nlocal = atom->nlocal;
|
||||
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
|
||||
|
||||
FixNVESphereKokkosFinalIntegrateFunctor<DeviceType> f(this);
|
||||
Kokkos::parallel_for(nlocal,f);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template <class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void FixNVESphereKokkos<DeviceType>::final_integrate_item(const int i) const
|
||||
{
|
||||
const double dtfrotate = dtf / inertia;
|
||||
|
||||
if (mask(i) & groupbit) {
|
||||
const double dtfm = dtf / rmass(i);
|
||||
v(i,0) += dtfm * f(i,0);
|
||||
v(i,1) += dtfm * f(i,1);
|
||||
v(i,2) += dtfm * f(i,2);
|
||||
|
||||
const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));
|
||||
omega(i,0) += dtirotate * torque(i,0);
|
||||
omega(i,1) += dtirotate * torque(i,1);
|
||||
omega(i,2) += dtirotate * torque(i,2);
|
||||
}
|
||||
}
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
template class FixNVESphereKokkos<LMPDeviceType>;
|
||||
#ifdef KOKKOS_HAVE_CUDA
|
||||
template class FixNVESphereKokkos<LMPHostType>;
|
||||
#endif
|
||||
}
|
||||
79
src/KOKKOS/fix_nve_sphere_kokkos.h
Normal file
79
src/KOKKOS/fix_nve_sphere_kokkos.h
Normal file
@ -0,0 +1,79 @@
|
||||
/* -*- 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(nve/sphere/kk,FixNVESphereKokkos<LMPDeviceType>)
|
||||
FixStyle(nve/sphere/kk/device,FixNVESphereKokkos<LMPDeviceType>)
|
||||
FixStyle(nve/sphere/kk/host,FixNVESphereKokkos<LMPHostType>)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_FIX_NVE_SPHERE_KOKKOS_H
|
||||
#define LMP_FIX_NVE_SPHERE_KOKKOS_H
|
||||
|
||||
#include "fix_nve_sphere.h"
|
||||
#include "kokkos_type.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
template<class DeviceType>
|
||||
class FixNVESphereKokkos : public FixNVESphere {
|
||||
public:
|
||||
FixNVESphereKokkos(class LAMMPS *, int, char **);
|
||||
virtual ~FixNVESphereKokkos() {}
|
||||
void cleanup_copy();
|
||||
void init();
|
||||
void initial_integrate(int);
|
||||
void final_integrate();
|
||||
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void initial_integrate_item(const int i) const;
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void final_integrate_item(const int i) const;
|
||||
|
||||
private:
|
||||
typename ArrayTypes<DeviceType>::t_x_array x;
|
||||
typename ArrayTypes<DeviceType>::t_v_array v;
|
||||
typename ArrayTypes<DeviceType>::t_v_array omega;
|
||||
typename ArrayTypes<DeviceType>::t_f_array f;
|
||||
typename ArrayTypes<DeviceType>::t_f_array torque;
|
||||
typename ArrayTypes<DeviceType>::t_float_1d rmass;
|
||||
typename ArrayTypes<DeviceType>::t_float_1d radius;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d mask;
|
||||
};
|
||||
|
||||
template <class DeviceType>
|
||||
struct FixNVESphereKokkosInitialIntegrateFunctor {
|
||||
FixNVESphereKokkos<DeviceType> c;
|
||||
FixNVESphereKokkosInitialIntegrateFunctor(FixNVESphereKokkos<DeviceType> *c_ptr): c(*c_ptr) { c.cleanup_copy(); }
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(const int i) const {
|
||||
c.initial_integrate_item(i);
|
||||
}
|
||||
};
|
||||
|
||||
template <class DeviceType>
|
||||
struct FixNVESphereKokkosFinalIntegrateFunctor {
|
||||
FixNVESphereKokkos<DeviceType> c;
|
||||
FixNVESphereKokkosFinalIntegrateFunctor(FixNVESphereKokkos<DeviceType> *c_ptr): c(*c_ptr) { c.cleanup_copy(); }
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void operator()(const int i) const {
|
||||
c.final_integrate_item(i);
|
||||
}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
#endif // LMP_FIX_NVE_SPHERE_KOKKOS_H
|
||||
#endif // FIX_CLASS
|
||||
Reference in New Issue
Block a user