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Small tweaks

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This commit is contained in:
Stan Gerald Moore
2023-08-04 13:29:22 -06:00
parent 376b83df52
commit 4c68e3f5f3
4 changed files with 6 additions and 10 deletions
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2
src/.gitignore vendored
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@ -580,6 +580,8 @@
/compute_ke_eff.h
/compute_ke_rigid.cpp
/compute_ke_rigid.h
/compute_local_comp_atom.cpp
/compute_local_comp_atom.h
/compute_meso_e_atom.cpp
/compute_meso_e_atom.h
/compute_meso_rho_atom.cpp

4
src/EXTRA-COMPUTE/compute_local_comp_atom.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Megan McCarthy (SNL), Stan Moore (SNL)
Contributing author: Megan McCarthy (SNL)
------------------------------------------------------------------------- */
#include "compute_local_comp_atom.h"
@ -70,7 +70,6 @@ ComputeLocalCompAtom::~ComputeLocalCompAtom()
if (copymode) return;
memory->destroy(result);
}
/* ---------------------------------------------------------------------- */
@ -108,7 +107,6 @@ void ComputeLocalCompAtom::init()
auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
if (cutflag) req->set_cutoff(cutoff);
}
/* ---------------------------------------------------------------------- */

2
src/KOKKOS/Install.sh
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@ -96,6 +96,8 @@ action compute_coord_atom_kokkos.cpp
action compute_coord_atom_kokkos.h
action compute_erotate_sphere_kokkos.cpp
action compute_erotate_sphere_kokkos.h
action compute_local_comp_atom_kokkos.cpp compute_local_comp_atom.cpp
action compute_local_comp_atom_kokkos.h compute_local_comp_atom.h
action compute_orientorder_atom_kokkos.cpp
action compute_orientorder_atom_kokkos.h
action compute_temp_deform_kokkos.cpp

8
src/KOKKOS/compute_local_comp_atom_kokkos.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Megan McCarthy (SNL), Stan Moore (SNL)
Contributing author: Megan McCarthy (SNL)
------------------------------------------------------------------------- */
#include "compute_local_comp_atom_kokkos.h"
@ -42,13 +42,11 @@ template<class DeviceType>
ComputeLocalCompAtomKokkos<DeviceType>::ComputeLocalCompAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
ComputeLocalCompAtom(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
}
/* ---------------------------------------------------------------------- */
@ -59,7 +57,6 @@ ComputeLocalCompAtomKokkos<DeviceType>::~ComputeLocalCompAtomKokkos()
if (copymode) return;
memoryKK->destroy_kokkos(k_result,result);
}
/* ---------------------------------------------------------------------- */
@ -82,7 +79,6 @@ void ComputeLocalCompAtomKokkos<DeviceType>::init()
template<class DeviceType>
void ComputeLocalCompAtomKokkos<DeviceType>::compute_peratom()
{
invoked_peratom = update->ntimestep;
// grow result array if necessary
@ -124,14 +120,12 @@ void ComputeLocalCompAtomKokkos<DeviceType>::compute_peratom()
k_result.modify<DeviceType>();
k_result.sync_host();
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void ComputeLocalCompAtomKokkos<DeviceType>::operator()(TagComputeLocalCompAtom, const int &ii) const
{
const int i = d_ilist[ii];
if (mask[i] & groupbit) {