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Port Recent SNAP changes to Kokkos #1540

Merged
merged 12 commits into from
Jul 1, 2019
Merged

Port Recent SNAP changes to Kokkos #1540

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f1dfcaf
WIP
stanmoore1 Jun 25, 2019
2be0fd6
Fix GPU issues
stanmoore1 Jun 26, 2019
60adaa2
Remove redundant computation
stanmoore1 Jun 27, 2019
1e2aeed
Remove no-op
stanmoore1 Jun 27, 2019
400af0e
Merge branch 'master' of github.com:lammps/lammps into kk_snap
stanmoore1 Jun 28, 2019
73968f1
Merge branch 'kk_snap' of ssh://github.com/stanmoore1/lammps into kk_…
stanmoore1 Jun 28, 2019
d918432
Fix issue with compute_duarray
stanmoore1 Jun 28, 2019
5eabc82
Restore lost changes
stanmoore1 Jun 28, 2019
e91539d
Cleanup
stanmoore1 Jun 28, 2019
a8d4ac7
Remove temporary ulist variable
stanmoore1 Jul 1, 2019
61a7730
Merge branch 'master' of github.com:lammps/lammps into kk_snap
stanmoore1 Jul 1, 2019
559c187
Update SNA::memory_usage()
stanmoore1 Jul 1, 2019
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25 changes: 20 additions & 5 deletions src/KOKKOS/pair_snap_kokkos.h
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Original file line number Diff line number Diff line change
Expand Up @@ -31,7 +31,10 @@ PairStyle(snap/kk/host,PairSNAPKokkos<LMPHostType>)
namespace LAMMPS_NS {

template<int NEIGHFLAG, int EVFLAG>
struct TagPairSNAP{};
struct TagPairSNAPCompute{};

struct TagPairSNAPBeta{};
struct TagPairSNAPBispectrum{};

template<class DeviceType>
class PairSNAPKokkos : public PairSNAP {
Expand All @@ -53,11 +56,17 @@ class PairSNAPKokkos : public PairSNAP {

template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team) const;
void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team) const;

template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
void operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPCompute<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;

KOKKOS_INLINE_FUNCTION
void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBeta>::member_type& team) const;

KOKKOS_INLINE_FUNCTION
void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPBispectrum>::member_type& team) const;

template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
Expand All @@ -82,10 +91,14 @@ class PairSNAPKokkos : public PairSNAP {
SNAKokkos<DeviceType> snaKK;

// How much parallelism to use within an interaction
int vector_length;
int vector_length,team_size;
int team_scratch_size;
int thread_scratch_size;

int eflag,vflag;

void compute_beta();
void compute_bispectrum();
void allocate();
//void read_files(char *, char *);
/*template<class DeviceType>
Expand Down Expand Up @@ -117,7 +130,9 @@ inline double dist2(double* x,double* y);
Kokkos::View<F_FLOAT*, DeviceType> d_radelem; // element radii
Kokkos::View<F_FLOAT*, DeviceType> d_wjelem; // elements weights
Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> d_coeffelem; // element bispectrum coefficients
Kokkos::View<T_INT*, DeviceType> d_map; // mapping from atom types to elements
Kokkos::View<T_INT*, DeviceType> d_map; // mapping from atom types to elements
Kokkos::View<F_FLOAT**, DeviceType> d_beta; // betas for all atoms in list
Kokkos::View<F_FLOAT**, DeviceType> d_bispectrum; // bispectrum components for all atoms in list

typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
tdual_fparams k_cutsq;
Expand Down
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