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Fix issues with Kokkos minimize

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This commit is contained in:
Stan Moore
2023-05-03 10:37:41 -06:00
parent 8054923941
commit b560559b0a
6 changed files with 6 additions and 37 deletions
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13
src/KOKKOS/atom_kokkos.cpp
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@ -358,18 +358,7 @@ void AtomKokkos::deallocate_topology()
memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
}
/* ----------------------------------------------------------------------
perform sync and modify for each of 2 masks
called by individual styles to override default sync/modify calls
done at higher levels (Verlet,Modify,etc)
------------------------------------------------------------------------- */
void AtomKokkos::sync_modify(ExecutionSpace execution_space, unsigned int datamask_read,
unsigned int datamask_modify)
{
sync(execution_space, datamask_read);
modified(execution_space, datamask_modify);
}
/* ---------------------------------------------------------------------- */
AtomVec *AtomKokkos::new_avec(const std::string &style, int trysuffix, int &sflag)
{

1
src/KOKKOS/atom_kokkos.h
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@ -120,7 +120,6 @@ class AtomKokkos : public Atom {
int add_custom(const char *, int, int) override;
void remove_custom(int, int, int) override;
virtual void deallocate_topology();
void sync_modify(ExecutionSpace, unsigned int, unsigned int) override;
private:
void sort_device();
class AtomVec *new_avec(const std::string &, int, int &) override;

16
src/KOKKOS/fix_minimize_kokkos.cpp
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@ -28,7 +28,6 @@ FixMinimizeKokkos::FixMinimizeKokkos(LAMMPS *lmp, int narg, char **arg) :
FixMinimize(lmp, narg, arg)
{
kokkosable = 1;
sort_device = 1;
atomKK = (AtomKokkos *) atom;
}
@ -219,21 +218,6 @@ void FixMinimizeKokkos::copy_arrays(int i, int j, int /*delflag*/)
k_vectors.modify<LMPHostType>();
}
/* ----------------------------------------------------------------------
sort local atom-based arrays
------------------------------------------------------------------------- */
void FixMinimizeKokkos::sort_kokkos(Kokkos::BinSort<KeyViewType, BinOp> &Sorter)
{
// always sort on the device
k_vectors.sync_device();
Sorter.sort(LMPDeviceType(), k_vectors.d_view);
k_vectors.modify_device();
}
/* ----------------------------------------------------------------------
pack values in local atom-based arrays for exchange with another proc
------------------------------------------------------------------------- */

1
src/KOKKOS/fix_minimize_kokkos.h
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@ -39,7 +39,6 @@ class FixMinimizeKokkos : public FixMinimize, public KokkosBase {
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void sort_kokkos(Kokkos::BinSort<KeyViewType, BinOp> &Sorter) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;

2
src/atom.h
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@ -366,8 +366,6 @@ class Atom : protected Pointers {
virtual int add_custom(const char *, int, int);
virtual void remove_custom(int, int, int);
virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {}
void *extract(const char *);
int extract_datatype(const char *);

10
src/fix_addforce.cpp
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@ -103,6 +103,11 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
maxatom = 1;
memory->create(sforce, maxatom, 4, "addforce:sforce");
// KOKKOS package
datamask_read = X_MASK | F_MASK | IMAGE_MASK;
datamask_modify = F_MASK;
}
/* ---------------------------------------------------------------------- */
@ -121,8 +126,6 @@ FixAddForce::~FixAddForce()
int FixAddForce::setmask()
{
datamask_read = datamask_modify = 0;
int mask = 0;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
@ -238,9 +241,6 @@ void FixAddForce::post_force(int vflag)
v_init(vflag);
if (lmp->kokkos)
atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK), (unsigned int) F_MASK);
// update region if necessary
if (region) region->prematch();