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lammps/src/KOKKOS/fix_nve_kokkos.cpp
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fix_nve_kokkos.cpp
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/* ----------------------------------------------------------------------
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 <stdio.h>
#include <string.h>
#include "fix_nve_kokkos.h"
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixNVEKokkos<DeviceType>::FixNVEKokkos(LAMMPS *lmp, int narg, char **arg) :
FixNVE(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
datamask_modify = X_MASK | V_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixNVEKokkos<DeviceType>::init()
{
FixNVE::init();
atomKK->k_mass.modify<LMPHostType>();
atomKK->k_mass.sync<LMPDeviceType>();
}
/* ----------------------------------------------------------------------
allow for both per-type and per-atom mass
------------------------------------------------------------------------- */
template<class DeviceType>
void FixNVEKokkos<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>();
f = atomKK->k_f.view<DeviceType>();
rmass = atomKK->rmass;
mass = atomKK->k_mass.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
if (rmass) {
FixNVEKokkosInitialIntegrateFunctor<DeviceType,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
} else {
FixNVEKokkosInitialIntegrateFunctor<DeviceType,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
}
DeviceType::fence();
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixNVEKokkos<DeviceType>::initial_integrate_item(int i) const
{
if (mask[i] & groupbit) {
const double dtfm = dtf / mass[type[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);
}
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixNVEKokkos<DeviceType>::initial_integrate_rmass_item(int i) const
{
if (mask[i] & groupbit) {
const double dtfm = dtf / rmass[type[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);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixNVEKokkos<DeviceType>::final_integrate()
{
atomKK->sync(execution_space,datamask_read);
atomKK->modified(execution_space,datamask_modify);
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
rmass = atomKK->rmass;
mass = atomKK->k_mass.view<DeviceType>();
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
if (rmass) {
FixNVEKokkosFinalIntegrateFunctor<DeviceType,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
} else {
FixNVEKokkosFinalIntegrateFunctor<DeviceType,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
}
DeviceType::fence();
// debug
//atomKK->sync(Host,datamask_read);
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixNVEKokkos<DeviceType>::final_integrate_item(int i) const
{
if (mask[i] & groupbit) {
const double dtfm = dtf / mass[type[i]];
v(i,0) += dtfm * f(i,0);
v(i,1) += dtfm * f(i,1);
v(i,2) += dtfm * f(i,2);
}
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixNVEKokkos<DeviceType>::final_integrate_rmass_item(int i) const
{
if (mask[i] & groupbit) {
const double dtfm = dtf / rmass[type[i]];
v(i,0) += dtfm * f(i,0);
v(i,1) += dtfm * f(i,1);
v(i,2) += dtfm * f(i,2);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixNVEKokkos<DeviceType>::cleanup_copy()
{
id = style = NULL;
vatom = NULL;
}
namespace LAMMPS_NS {
template class FixNVEKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixNVEKokkos<LMPHostType>;
#endif
}
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