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Refactored PPPMKokkos::setup_triclinic kernel indexing to be more consistent the rest of the codebase.

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This commit "fixes" the temporary solution using Kokkos::MDRange in commit a98b8bee88.
This commit is contained in:
Emily Kahl
2021-08-11 14:05:45 +10:00
parent d7f9f9fead
commit b385c85440
2 changed files with 15 additions and 7 deletions
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20
src/KOKKOS/pppm_kokkos.cpp
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@ -479,9 +479,13 @@ void PPPMKokkos<DeviceType>::setup_triclinic()
delzinv = nz_pppm;
delvolinv = delxinv*delyinv*delzinv/volume;
numz_fft = nzhi_fft-nzlo_fft + 1;
numy_fft = nyhi_fft-nylo_fft + 1;
numx_fft = nxhi_fft-nxlo_fft + 1;
const int inum_fft = numz_fft*numy_fft*numx_fft;
copymode = 1;
Kokkos::parallel_for(Kokkos::MDRangePolicy<Kokkos::Rank<3>, DeviceType, TagPPPM_setup_triclinic1>\
({nzlo_fft, nylo_fft, nxlo_fft}, {nzhi_fft+1, nyhi_fft+1, nxhi_fft+1}),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_setup_triclinic1>(0,inum_fft),*this);
copymode = 0;
// virial coefficients
@ -495,14 +499,18 @@ void PPPMKokkos<DeviceType>::setup_triclinic()
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup_triclinic1, const int &k, const int &j, const int& i) const
void PPPMKokkos<DeviceType>::operator()(TagPPPM_setup_triclinic1, const int &n) const
{
int k = n/(numy_fft*numx_fft);
int j = (n - k*numy_fft*numx_fft) / numx_fft;
int i = n - k*numy_fft*numx_fft - j*numx_fft;
k += nzlo_fft;
j += nylo_fft;
i += nxlo_fft;
double per_k = k - nz_pppm*(2*k/nz_pppm);
double per_j = j - ny_pppm*(2*j/ny_pppm);
double per_i = i - nx_pppm*(2*i/nx_pppm);
// n corresponds to the "number" of this iteration if we were to execute the loop monotonically and in serial
int n = (nxhi_fft - nxlo_fft + 1)*(nyhi_fft - nylo_fft + 1)*(k - nzlo_fft)+
(nxhi_fft - nxlo_fft + 1)*(j - nylo_fft) + (i - nxlo_fft);
double unitk_lamda[3];
unitk_lamda[0] = 2.0*MY_PI*per_i;

2
src/KOKKOS/pppm_kokkos.h
View File

@ -141,7 +141,7 @@ class PPPMKokkos : public PPPM, public KokkosBaseFFT {
void operator()(TagPPPM_setup4, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPPPM_setup_triclinic1, const int&, const int&, const int&) const;
void operator()(TagPPPM_setup_triclinic1, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPPPM_setup_triclinic2, const int&) const;