156 lines
4.7 KiB
C++
156 lines
4.7 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://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 = nullptr;
|
|
vatom = nullptr;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
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 LMP_KOKKOS_GPU
|
|
template class FixNVESphereKokkos<LMPHostType>;
|
|
#endif
|
|
}
|