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First attempt to port the forward FFT in the k-space induce term to the GPU, not working yet

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This commit is contained in:
Trung Nguyen
2022-08-23 15:42:05 -05:00
parent 921796a15f
commit f4a90c62c0
8 changed files with 181 additions and 14 deletions
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21
lib/gpu/lal_base_amoeba.h
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@ -31,6 +31,14 @@
#include "geryon/nvd_texture.h"
#endif
#if !defined(USE_OPENCL) && !defined(USE_HIP)
// temporary workaround for int2 also defined in cufft
#ifdef int2
#undef int2
#endif
#include "cufft.h"
#endif
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
@ -142,6 +150,11 @@ class BaseAmoeba {
int **&ilist, int **&numj, const double cpu_time, bool &success,
double *charge, double *boxlo, double *prd);
virtual void precompute_umutual1(const int ago, const int inum_full, const int nall,
const int bsordermax, double **host_x,
double **host_thetai1, double **host_thetai2,
double **host_thetai3, void* grid);
/// Compute multipole real-space with device neighboring
virtual int** compute_multipole_real(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
@ -196,7 +209,7 @@ class BaseAmoeba {
/// compute forward/backward FFT on the device
void compute_fft1d(void** in, void** out, const int mode);
void compute_fft1d(void* in, void* out, const int numel, const int mode);
// -------------------------- DEVICE DATA -------------------------
@ -230,6 +243,10 @@ class BaseAmoeba {
UCL_Vector<acctyp,acctyp> _tep, _fieldp;
int _nmax, _max_tep_size, _max_fieldp_size;
int _bsordermax;
UCL_Vector<acctyp,acctyp> _thetai1, _thetai2, _thetai3;
int _max_thetai_size;
// ------------------------ FORCE/ENERGY DATA -----------------------
Answer<numtyp,acctyp> *ans;
@ -282,6 +299,8 @@ class BaseAmoeba {
virtual int umutual2b(const int eflag, const int vflag) = 0;
virtual int polar_real(const int eflag, const int vflag) = 0;
cufftHandle plan;
bool cufft_plan_created;
};
}