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compute_temp_kokkos.cpp
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rLAMMPS lammps
compute_temp_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 <mpi.h>
#include <string.h>
#include "compute_temp_kokkos.h"
#include "atom_kokkos.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "comm.h"
#include "group.h"
#include "error.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
ComputeTempKokkos<DeviceType>::ComputeTempKokkos(LAMMPS *lmp, int narg, char **arg) :
ComputeTemp(lmp, narg, arg)
{
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = V_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
datamask_modify = EMPTY_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
double ComputeTempKokkos<DeviceType>::compute_scalar()
{
atomKK->sync(execution_space,datamask_read);
atomKK->k_mass.sync<DeviceType>();
invoked_scalar = update->ntimestep;
v = atomKK->k_v.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 = atom->nlocal;
double t = 0.0;
CTEMP t_kk;
copymode = 1;
if (rmass)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<1> >(0,nlocal),*this,t_kk);
else
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempScalar<0> >(0,nlocal),*this,t_kk);
DeviceType::fence();
copymode = 0;
t = t_kk.t0; // could make this more efficient
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
if (dof < 0.0 && natoms_temp > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}
template<class DeviceType>
template<int RMASS>
KOKKOS_INLINE_FUNCTION
void ComputeTempKokkos<DeviceType>::operator()(TagComputeTempScalar<RMASS>, const int &i, CTEMP& t_kk) const {
if (RMASS) {
if (mask[i] & groupbit)
t_kk.t0 += (v(i,0)*v(i,0) + v(i,1)*v(i,1) + v(i,2)*v(i,2)) * rmass[i];
} else {
if (mask[i] & groupbit)
t_kk.t0 += (v(i,0)*v(i,0) + v(i,1)*v(i,1) + v(i,2)*v(i,2)) *
mass[type[i]];
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void ComputeTempKokkos<DeviceType>::compute_vector()
{
atomKK->sync(execution_space,datamask_read);
int i;
invoked_vector = update->ntimestep;
v = atomKK->k_v.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 = atom->nlocal;
double t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
CTEMP t_kk;
copymode = 1;
if (rmass)
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<1> >(0,nlocal),*this,t_kk);
else
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagComputeTempVector<0> >(0,nlocal),*this,t_kk);
DeviceType::fence();
copymode = 0;
t[0] = t_kk.t0;
t[1] = t_kk.t1;
t[2] = t_kk.t2;
t[3] = t_kk.t3;
t[4] = t_kk.t4;
t[5] = t_kk.t5;
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
}
template<class DeviceType>
template<int RMASS>
KOKKOS_INLINE_FUNCTION
void ComputeTempKokkos<DeviceType>::operator()(TagComputeTempVector<RMASS>, const int &i, CTEMP& t_kk) const {
if (mask[i] & groupbit) {
F_FLOAT massone = 0.0;
if (RMASS) massone = rmass[i];
else massone = mass[type[i]];
t_kk.t0 += massone * v(i,0)*v(i,0);
t_kk.t1 += massone * v(i,1)*v(i,1);
t_kk.t2 += massone * v(i,2)*v(i,2);
t_kk.t3 += massone * v(i,0)*v(i,1);
t_kk.t4 += massone * v(i,0)*v(i,2);
t_kk.t5 += massone * v(i,1)*v(i,2);
}
}
namespace LAMMPS_NS {
template class ComputeTempKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class ComputeTempKokkos<LMPHostType>;
#endif
}
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