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Added padding to non-AoSoA data structures to improve alignment

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This commit is contained in:
Evan Weinberg
2024-11-19 10:12:47 -08:00
parent ce92b565b2
commit 58d70366c2
2 changed files with 22 additions and 18 deletions
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2
src/KOKKOS/sna_kokkos.h
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@ -284,7 +284,7 @@ class SNAKokkos {
t_sna_2d dinnerij;
t_sna_2i element;
t_sna_3d dedr;
int natom, nmax;
int natom, natom_pad, nmax;
void grow_rij(int, int);

38
src/KOKKOS/sna_kokkos_impl.h
View File

@ -56,6 +56,7 @@ SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(real_type rfac0_in,
nmax = 0;
natom = 0;
natom_pad = 0;
build_indexlist();
@ -298,19 +299,21 @@ void SNAKokkos<DeviceType, real_type, vector_length>::grow_rij(int newnatom, int
{
if (newnatom <= natom && newnmax <= nmax) return;
natom = newnatom;
// Create padded structures
const int natom_div = (natom + vector_length - 1) / vector_length;
natom_pad = natom_div * vector_length;
nmax = newnmax;
MemKK::realloc_kokkos(rij,"sna:rij",natom,nmax,3);
MemKK::realloc_kokkos(wj,"sna:wj",natom,nmax);
MemKK::realloc_kokkos(rcutij,"sna:rcutij",natom,nmax);
MemKK::realloc_kokkos(sinnerij,"sna:sinnerij",natom,nmax);
MemKK::realloc_kokkos(dinnerij,"sna:dinnerij",natom,nmax);
MemKK::realloc_kokkos(inside,"sna:inside",natom,nmax);
MemKK::realloc_kokkos(element,"sna:element",natom,nmax);
MemKK::realloc_kokkos(dedr,"sna:dedr",natom,nmax,3);
MemKK::realloc_kokkos(rij,"sna:rij",natom_pad,nmax,3);
MemKK::realloc_kokkos(wj,"sna:wj",natom_pad,nmax);
MemKK::realloc_kokkos(rcutij,"sna:rcutij",natom_pad,nmax);
MemKK::realloc_kokkos(sinnerij,"sna:sinnerij",natom_pad,nmax);
MemKK::realloc_kokkos(dinnerij,"sna:dinnerij",natom_pad,nmax);
MemKK::realloc_kokkos(inside,"sna:inside",natom_pad,nmax);
MemKK::realloc_kokkos(element,"sna:element",natom_pad,nmax);
MemKK::realloc_kokkos(dedr,"sna:dedr",natom_pad,nmax,3);
if constexpr (!host_flag) {
const int natom_div = (natom + vector_length - 1) / vector_length;
MemKK::realloc_kokkos(a_pack,"sna:a_pack",vector_length,nmax,natom_div);
MemKK::realloc_kokkos(b_pack,"sna:b_pack",vector_length,nmax,natom_div);
@ -325,7 +328,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::grow_rij(int newnatom, int
MemKK::realloc_kokkos(ulist,"sna:ulist",1,1,1);
MemKK::realloc_kokkos(zlist,"sna:zlist",1,1,1);
MemKK::realloc_kokkos(zlist_pack,"sna:zlist_pack",vector_length,idxz_max,ndoubles,natom_div);
MemKK::realloc_kokkos(blist,"sna:blist",natom,ntriples,idxb_max);
MemKK::realloc_kokkos(blist,"sna:blist",natom_pad,ntriples,idxb_max);
MemKK::realloc_kokkos(blist_pack,"sna:blist_pack",vector_length,idxb_max,ntriples,natom_div);
MemKK::realloc_kokkos(ylist,"sna:ylist",1,1,1);
MemKK::realloc_kokkos(ylist_pack_re,"sna:ylist_pack_re",vector_length,idxu_half_max,nelements,natom_div);
@ -337,20 +340,21 @@ void SNAKokkos<DeviceType, real_type, vector_length>::grow_rij(int newnatom, int
MemKK::realloc_kokkos(da_pack,"sna:da_pack",1,1,1,1);
MemKK::realloc_kokkos(db_pack,"sna:db_pack",1,1,1,1);
MemKK::realloc_kokkos(sfac_pack,"sna:sfac_pack",1,1,1,1);
MemKK::realloc_kokkos(ulisttot,"sna:ulisttot",idxu_half_max,nelements,natom);
MemKK::realloc_kokkos(ulisttot_full,"sna:ulisttot_full",idxu_max,nelements,natom);
MemKK::realloc_kokkos(ulisttot,"sna:ulisttot",idxu_half_max,nelements,natom_pad);
MemKK::realloc_kokkos(ulisttot_full,"sna:ulisttot_full",idxu_max,nelements,natom_pad);
MemKK::realloc_kokkos(ulisttot_re_pack,"sna:ulisttot_re",1,1,1,1);
MemKK::realloc_kokkos(ulisttot_im_pack,"sna:ulisttot_im",1,1,1,1);
MemKK::realloc_kokkos(ulisttot_pack,"sna:ulisttot_pack",1,1,1,1);
MemKK::realloc_kokkos(ulist,"sna:ulist",idxu_cache_max,natom,nmax);
MemKK::realloc_kokkos(zlist,"sna:zlist",idxz_max,ndoubles,natom);
MemKK::realloc_kokkos(ulist,"sna:ulist",idxu_cache_max,natom_pad,nmax);
MemKK::realloc_kokkos(zlist,"sna:zlist",idxz_max,ndoubles,natom_pad);
MemKK::realloc_kokkos(zlist_pack,"sna:zlist_pack",1,1,1,1);
MemKK::realloc_kokkos(blist,"sna:blist",natom,ntriples,idxb_max);
MemKK::realloc_kokkos(blist,"sna:blist",natom_pad,ntriples,idxb_max);
MemKK::realloc_kokkos(blist_pack,"sna:blist_pack",1,1,1,1);
MemKK::realloc_kokkos(ylist,"sna:ylist",idxu_half_max,nelements,natom);
MemKK::realloc_kokkos(ylist,"sna:ylist",idxu_half_max,nelements,natom_pad);
MemKK::realloc_kokkos(ylist_pack_re,"sna:ylist_pack_re",1,1,1,1);
MemKK::realloc_kokkos(ylist_pack_im,"sna:ylist_pack_im",1,1,1,1);
MemKK::realloc_kokkos(dulist,"sna:dulist",idxu_cache_max,natom,nmax);
MemKK::realloc_kokkos(dulist,"sna:dulist",idxu_cache_max,natom_pad,nmax);
}
}