/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2009,2010,2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2009-2017, The GROMACS development team.
+ * Copyright (c) 2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*currently only special optimization for FFTE*/
#if GMX_FFT_FFTW3
-#include <fftw3.h>
+# include <fftw3.h>
#endif
#if !GMX_DOUBLE
-#define FFTW(x) fftwf_ ## x
+# define FFTW(x) fftwf_##x
#else
-#define FFTW(x) fftw_ ## x
+# define FFTW(x) fftw_##x
#endif
#ifdef NOGMX
-struct fft5d_time_t {
+struct fft5d_time_t
+{
double fft, local, mpi1, mpi2;
};
-typedef struct fft5d_time_t *fft5d_time;
+typedef struct fft5d_time_t* fft5d_time;
#else
-#include "gromacs/timing/wallcycle.h"
+# include "gromacs/timing/wallcycle.h"
typedef gmx_wallcycle_t fft5d_time;
#endif
namespace gmx
{
enum class PinningPolicy : int;
-} // namespace
+} // namespace gmx
-typedef enum fft5d_flags_t {
+typedef enum fft5d_flags_t
+{
FFT5D_ORDER_YZ = 1,
FFT5D_BACKWARD = 2,
FFT5D_REALCOMPLEX = 4,
FFT5D_NOMALLOC = 64
} fft5d_flags;
-struct fft5d_plan_t {
- t_complex *lin;
+struct fft5d_plan_t
+{
+ t_complex* lin;
t_complex *lout, *lout2, *lout3;
gmx_fft_t* p1d[3]; /*1D plans*/
#if GMX_FFT_FFTW3
- FFTW(plan) p2d; /*2D plan: used for 1D decomposition if FFT supports transposed output*/
- FFTW(plan) p3d; /*3D plan: used for 0D decomposition if FFT supports transposed output*/
+ FFTW(plan) p2d; /*2D plan: used for 1D decomposition if FFT supports transposed output*/
+ FFTW(plan) p3d; /*3D plan: used for 0D decomposition if FFT supports transposed output*/
FFTW(plan) mpip[2];
#endif
MPI_Comm cart[2];
- int N[3], M[3], K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
- int pN[3], pM[3], pK[3]; /*local length - not max but length for this processor*/
- int oM[3], oK[3]; /*offset for current processor*/
- int *iNin[3], *oNin[3], *iNout[3], *oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
- and in (=join) and offsets in transposed coordinate system*/
- int C[3], rC[3]; /*global length (of the one global axes) */
+ int N[3], M[3], K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
+ int pN[3], pM[3], pK[3]; /*local length - not max but length for this processor*/
+ int oM[3], oK[3]; /*offset for current processor*/
+ int *iNin[3], *oNin[3], *iNout[3],
+ *oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
+ and in (=join) and offsets in transposed coordinate system*/
+ int C[3], rC[3]; /*global length (of the one global axes) */
/* C!=rC for real<->complex. then C=rC/2 but with potential padding*/
- int P[2]; /*size of processor grid*/
-/* int fftorder;*/
-/* int direction;*/
-/* int realcomplex;*/
- int flags;
+ int P[2]; /*size of processor grid*/
+ /* int fftorder;*/
+ /* int direction;*/
+ /* int realcomplex;*/
+ int flags;
/*int N0,N1,M0,M1,K0,K1;*/
- int NG, MG, KG;
+ int NG, MG, KG;
/*int P[2];*/
int coor[2];
int nthreads;
gmx::PinningPolicy pinningPolicy;
};
-typedef struct fft5d_plan_t *fft5d_plan;
+typedef struct fft5d_plan_t* fft5d_plan;
-void fft5d_execute(fft5d_plan plan, int thread, fft5d_time times);
-fft5d_plan fft5d_plan_3d(int N, int M, int K, MPI_Comm comm[2], int flags, t_complex**lin, t_complex**lin2, t_complex**lout2, t_complex**lout3, int nthreads, gmx::PinningPolicy realGridAllocationPinningPolicy = gmx::PinningPolicy::CannotBePinned);
-void fft5d_local_size(fft5d_plan plan, int* N1, int* M0, int* K0, int* K1, int** coor);
-void fft5d_destroy(fft5d_plan plan);
-fft5d_plan fft5d_plan_3d_cart(int N, int M, int K, MPI_Comm comm, int P0, int flags, t_complex** lin, t_complex** lin2, t_complex** lout2, t_complex** lout3, int nthreads);
-void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);
+void fft5d_execute(fft5d_plan plan, int thread, fft5d_time times);
+fft5d_plan fft5d_plan_3d(int N,
+ int M,
+ int K,
+ MPI_Comm comm[2],
+ int flags,
+ t_complex** lin,
+ t_complex** lin2,
+ t_complex** lout2,
+ t_complex** lout3,
+ int nthreads,
+ gmx::PinningPolicy realGridAllocationPinningPolicy = gmx::PinningPolicy::CannotBePinned);
+void fft5d_local_size(fft5d_plan plan, int* N1, int* M0, int* K0, int* K1, int** coor);
+void fft5d_destroy(fft5d_plan plan);
+fft5d_plan fft5d_plan_3d_cart(int N,
+ int M,
+ int K,
+ MPI_Comm comm,
+ int P0,
+ int flags,
+ t_complex** lin,
+ t_complex** lin2,
+ t_complex** lout2,
+ t_complex** lout3,
+ int nthreads);
+void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff