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Replies to PR review: comment and variable name clean-up.

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This commit is contained in:
Evan Weinberg
2021-01-04 19:06:03 -05:00
parent f00ca10b1e
commit 80d992a5ac
4 changed files with 24 additions and 24 deletions
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6
src/KOKKOS/kokkos_type.h
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@ -1090,10 +1090,10 @@ struct params_lj_coul {
typedef double SNAreal;
//typedef struct { SNAreal re, im; } SNAcomplex;
template <typename real_>
struct alignas(2*sizeof(real_)) SNAComplex
template <typename real_type>
struct alignas(2*sizeof(real_type)) SNAComplex
{
using real = real_;
using real = real_type;
using complex = SNAComplex<real>;
real re,im;

8
src/KOKKOS/pair_snap_kokkos.h
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@ -65,7 +65,7 @@ struct TagPairSNAPComputeYiCPU{};
struct TagPairSNAPComputeDuidrjCPU{};
struct TagPairSNAPComputeDeidrjCPU{};
template<class DeviceType, typename real_, int vector_length_>
template<class DeviceType, typename real_type, int vector_length_>
class PairSNAPKokkos : public PairSNAP {
public:
enum {EnabledNeighFlags=FULL|HALF|HALFTHREAD};
@ -75,9 +75,13 @@ public:
typedef EV_FLOAT value_type;
static constexpr int vector_length = vector_length_;
using real = real_;
using real = real_type;
using complex = SNAComplex<real>;
// type-dependent team sizes
static constexpr int team_size_compute_ui = sizeof(real) == 4 ? 8 : 4;
static constexpr int team_size_compute_fused_deidrj = sizeof(real) == 4 ? 4 : 2;
PairSNAPKokkos(class LAMMPS *);
~PairSNAPKokkos();

26
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -324,7 +324,9 @@ void PairSNAPKokkos<DeviceType, real, vector_length>::compute(int eflag_in, int
// ComputeUi w/vector parallelism, shared memory, direct atomicAdd into ulisttot
{
// new AoSoA form
constexpr int team_size = sizeof(real) == 4 ? 8 : 4; // shared memory reqs
// team_size_compute_ui is defined in `pair_snap_kokkos.h`
constexpr int team_size = team_size_compute_ui;
// scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
const int tile_size = vector_length * (twojmax + 1);
@ -341,7 +343,7 @@ void PairSNAPKokkos<DeviceType, real, vector_length>::compute(int eflag_in, int
int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
int n_teams_div = (n_teams + team_size - 1) / team_size;
typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeUi> policy_ui(n_teams_div,team_size, vector_length);
typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size, vector_length);
policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam( scratch_size ));
Kokkos::parallel_for("ComputeUi",policy_ui,*this);
@ -389,7 +391,9 @@ void PairSNAPKokkos<DeviceType, real, vector_length>::compute(int eflag_in, int
// Fused ComputeDuidrj, ComputeDeidrj
{
// new AoSoA form
constexpr int team_size = sizeof(real) == 4 ? 4 : 2; // shared memory reqs
// team_size_compute_fused_deidrj is defined in `pair_snap_kokkos.h`
constexpr int team_size = team_size_compute_fused_deidrj;
// scratch size: 32 atoms * (twojmax+1) cached values * 2 for u, du, no double buffer
const int tile_size = vector_length * (twojmax + 1);
@ -731,20 +735,15 @@ KOKKOS_INLINE_FUNCTION
void PairSNAPKokkos<DeviceType, real, vector_length>::operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeUi>::member_type& team) const {
SNAKokkos<DeviceType, real, vector_length> my_sna = snaKK;
constexpr int team_size = sizeof(real) == 4 ? 8 : 4;
if (team.team_size() != team_size) return; // error
// extract flattened atom_div / neighbor number / bend location
int flattened_idx = team.team_rank() + team.league_rank() * team_size;
int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_ui;
// extract neighbor index, iatom_div
const int iatom_div = flattened_idx / (max_neighs * (twojmax + 1)); // plug in int_fastdiv
const int iatom_div = flattened_idx / (max_neighs * (twojmax + 1));
const int jj_jbend = flattened_idx - iatom_div * (max_neighs * (twojmax + 1));
const int jbend = jj_jbend / max_neighs;
const int jj = jj_jbend - jbend * max_neighs;
// check base atom numbers, hopefully this doesn't lead to blocking conditions?
// yep, we can't have a return in here
Kokkos::parallel_for(Kokkos::ThreadVectorRange(team, vector_length),
[&] (const int iatom_mod) {
const int ii = iatom_mod + vector_length * iatom_div;
@ -857,14 +856,11 @@ KOKKOS_INLINE_FUNCTION
void PairSNAPKokkos<DeviceType, real, vector_length>::operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj>::member_type& team) const {
SNAKokkos<DeviceType, real, vector_length> my_sna = snaKK;
constexpr int team_size = sizeof(real) == 4 ? 4 : 2;
if (team.team_size() != team_size) return; // error
// extract flattened atom_div / neighbor number / bend location
int flattened_idx = team.team_rank() + team.league_rank() * team_size;
int flattened_idx = team.team_rank() + team.league_rank() * team_size_compute_fused_deidrj;
// extract neighbor index, iatom_div
const int iatom_div = flattened_idx / (max_neighs * (twojmax + 1)); // plug in int_fastdiv
const int iatom_div = flattened_idx / (max_neighs * (twojmax + 1));
const int jj_jbend = flattened_idx - iatom_div * (max_neighs * (twojmax + 1));
const int jbend = jj_jbend / max_neighs;
const int jj = jj_jbend - jbend * max_neighs;

8
src/KOKKOS/sna_kokkos.h
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@ -25,9 +25,9 @@
namespace LAMMPS_NS {
template<typename real_, int vector_length_>
template<typename real_type, int vector_length_>
struct WignerWrapper {
using real = real_;
using real = real_type;
using complex = SNAComplex<real>;
static constexpr int vector_length = vector_length_;
@ -56,11 +56,11 @@ struct alignas(8) FullHalfMapper {
int flip_sign; // 0 -> isn't flipped, 1 -> conj, -1 -> -conj
};
template<class DeviceType, typename real_, int vector_length_>
template<class DeviceType, typename real_type, int vector_length_>
class SNAKokkos {
public:
using real = real_;
using real = real_type;
using complex = SNAComplex<real>;
static constexpr int vector_length = vector_length_;