Merge pull request #940 from Pakketeretet2/port-enforce2d-kokkos

Port enforce2d kokkos
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Steve Plimpton 2018-07-16 08:48:21 -06:00 committed by GitHub
commit 5fc4aaef06
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7 changed files with 266 additions and 8 deletions

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@ -582,7 +582,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"dt/reset"_fix_dt_reset.html,
"efield"_fix_efield.html,
"ehex"_fix_ehex.html,
"enforce2d"_fix_enforce2d.html,
"enforce2d (k)"_fix_enforce2d.html,
"evaporate"_fix_evaporate.html,
"external"_fix_external.html,
"freeze"_fix_freeze.html,

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@ -7,6 +7,7 @@
:line
fix enforce2d command :h3
fix enforce2d/kk command :h3
[Syntax:]
@ -27,12 +28,13 @@ not move from their initial z coordinate.
:line
Styles with a suffix are functionally the same as the corresponding
style without the suffix. They have been optimized to run faster,
depending on your available hardware, as discussed in
"Section 5"_Section_accelerate.html of the manual. The
accelerated styles take the same arguments and should produce the same
results, except for round-off and precision issues.
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section 5"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if

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@ -93,6 +93,8 @@ action domain_kokkos.cpp
action domain_kokkos.h
action fix_deform_kokkos.cpp
action fix_deform_kokkos.h
action fix_enforce2d_kokkos.cpp
action fix_enforce2d_kokkos.h
action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
action fix_langevin_kokkos.cpp

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@ -0,0 +1,168 @@
/* -*- 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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
------------------------------------------------------------------------- */
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "error.h"
#include "fix_enforce2d_kokkos.h"
using namespace LAMMPS_NS;
template <class DeviceType>
FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char **arg) :
FixEnforce2D(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK
| TORQUE_MASK | ANGMOM_MASK;
datamask_modify = V_MASK | F_MASK | OMEGA_MASK
| TORQUE_MASK | ANGMOM_MASK;
}
template <class DeviceType>
void FixEnforce2DKokkos<DeviceType>::setup(int vflag)
{
post_force(vflag);
}
template <class DeviceType>
void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
{
atomKK->sync(execution_space,datamask_read);
v = atomKK->k_v.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
if( atomKK->omega_flag )
omega = atomKK->k_omega.view<DeviceType>();
if( atomKK->angmom_flag )
angmom = atomKK->k_angmom.view<DeviceType>();
if( atomKK->torque_flag )
torque = atomKK->k_torque.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atomKK->nlocal;
if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
int flag_mask = 0;
if( atomKK->omega_flag ) flag_mask |= 1;
if( atomKK->angmom_flag ) flag_mask |= 2;
if( atomKK->torque_flag ) flag_mask |= 4;
copymode = 1;
switch( flag_mask ){
case 0:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 1:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 2:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 3:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,0> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 4:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 5:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 6:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
case 7:{
FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,1> functor(this);
Kokkos::parallel_for(nlocal,functor);
break;
}
default:
error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
}
copymode = 0;
atomKK->modified(execution_space,datamask_modify);
for (int m = 0; m < nfixlist; m++) {
atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
flist[m]->enforce2d();
atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
}
}
template <class DeviceType>
template <int omega_flag, int angmom_flag, int torque_flag>
void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
{
if (mask[i] & groupbit){
v(i,2) = 0.0;
f(i,2) = 0.0;
if(omega_flag){
omega(i,0) = 0.0;
omega(i,1) = 0.0;
}
if(angmom_flag){
angmom(i,0) = 0.0;
angmom(i,1) = 0.0;
}
if(torque_flag){
torque(i,0) = 0.0;
torque(i,1) = 0.0;
}
}
}
namespace LAMMPS_NS {
template class FixEnforce2DKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixEnforce2DKokkos<LMPHostType>;
#endif
}

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@ -0,0 +1,84 @@
/* -*- 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(enforce2d/kk,FixEnforce2DKokkos<LMPDeviceType>)
FixStyle(enforce2d/kk/device,FixEnforce2DKokkos<LMPDeviceType>)
FixStyle(enforce2d/kk/host,FixEnforce2DKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_ENFORCE2D_KOKKOS_H
#define LMP_FIX_ENFORCE2D_KOKKOS_H
#include "fix_enforce2d.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<class DeviceType>
class FixEnforce2DKokkos : public FixEnforce2D {
public:
FixEnforce2DKokkos(class LAMMPS *, int, char **);
// ~FixEnforce2DKokkos() {}
void setup(int);
void post_force(int);
template <int omega_flag, int angmom_flag, int torque_flag>
KOKKOS_INLINE_FUNCTION
void post_force_item(const int i) const;
// void min_setup(int); Kokkos does not support minimization (yet)
// void min_post_force(int); Kokkos does not support minimization (yet)
// void post_force_respa(int, int, int); No RRESPA support yet.
private:
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_v_array omega;
typename ArrayTypes<DeviceType>::t_v_array angmom;
typename ArrayTypes<DeviceType>::t_f_array torque;
typename ArrayTypes<DeviceType>::t_int_1d mask;
};
template <class DeviceType, int omega_flag, int angmom_flag, int torque_flag>
struct FixEnforce2DKokkosPostForceFunctor {
typedef DeviceType device_type;
FixEnforce2DKokkos<DeviceType> c;
FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):
c(*c_ptr) {};
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
c.template post_force_item <omega_flag, angmom_flag, torque_flag>(i);
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Flag in fix_enforce2d_kokkos outside of what it should be
LAMMPS developer-only error.
*/

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@ -38,6 +38,8 @@ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
FixEnforce2D::~FixEnforce2D()
{
if (copymode) return;
delete [] flist;
}

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@ -36,7 +36,7 @@ class FixEnforce2D : public Fix {
void post_force_respa(int, int, int);
void min_post_force(int);
private:
protected:
int nfixlist;
class Fix **flist;
};