1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * Gromacs Copyright (c) 1991-2005
5 * David van der Spoel, Erik Lindahl, University of Groningen.
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10 * of the License, or (at your option) any later version.
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26 #include "gromacs/fft/parallel_3dfft.h"
27 #include "gromacs/fft/fft.h"
28 #include "gromacs/utility/gmxmpi.h"
31 #include "gmxcomplex.h"
32 #include "gmx_fatal.h"
36 struct gmx_parallel_3dfft {
41 gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
44 t_complex ** complex_data,
46 gmx_bool bReproducible,
49 int rN = ndata[2], M = ndata[1], K = ndata[0];
50 int flags = FFT5D_REALCOMPLEX | FFT5D_ORDER_YZ; /* FFT5D_DEBUG */
51 MPI_Comm rcomm[] = {comm[1], comm[0]};
52 int Nb, Mb, Kb; /* dimension for backtransform (in starting order) */
53 t_complex *buf1, *buf2; /*intermediate buffers - used internally.*/
58 flags |= FFT5D_NOMEASURE;
61 if (!(flags&FFT5D_ORDER_YZ))
63 Nb = M; Mb = K; Kb = rN;
67 Nb = K; Mb = rN; Kb = M; /* currently always true because ORDER_YZ always set */
70 (*pfft_setup)->p1 = fft5d_plan_3d(rN, M, K, rcomm, flags, (t_complex**)real_data, complex_data, &buf1, &buf2, nthreads);
72 (*pfft_setup)->p2 = fft5d_plan_3d(Nb, Mb, Kb, rcomm,
73 (flags|FFT5D_BACKWARD|FFT5D_NOMALLOC)^FFT5D_ORDER_YZ, complex_data, (t_complex**)real_data, &buf1, &buf2, nthreads);
75 return (*pfft_setup)->p1 != 0 && (*pfft_setup)->p2 != 0;
80 fft5d_limits(fft5d_plan p,
86 local_offset[1] = p->oM[0]; /*=p->coor[0]*p->MG/p->P[0]; */
87 local_offset[0] = p->oK[0]; /*=p->coor[1]*p->KG/p->P[1]; */
89 local_ndata[2] = p->rC[0];
90 local_ndata[1] = p->pM[0];
91 local_ndata[0] = p->pK[0];
93 if ((!(p->flags&FFT5D_BACKWARD)) && (p->flags&FFT5D_REALCOMPLEX))
95 //C is length in multiples of complex local_size in multiples of real
96 local_size[2] = p->C[0]*2;
100 local_size[2] = p->C[0];
102 local_size[1] = p->pM[0];
103 local_size[0] = p->pK[0];
108 gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup,
113 return fft5d_limits(pfft_setup->p1, local_ndata, local_offset, local_size);
116 static void reorder_ivec_yzx(ivec v)
127 gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t pfft_setup,
135 /* For now everything is in-order, but prepare to save communication by avoiding transposes */
136 complex_order[0] = 0;
137 complex_order[1] = 1;
138 complex_order[2] = 2;
140 ret = fft5d_limits(pfft_setup->p2, local_ndata, local_offset, local_size);
142 reorder_ivec_yzx(local_ndata);
143 reorder_ivec_yzx(local_offset);
144 reorder_ivec_yzx(local_size);
151 gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t pfft_setup,
152 enum gmx_fft_direction dir,
154 gmx_wallcycle_t wcycle)
156 if ((!(pfft_setup->p1->flags&FFT5D_REALCOMPLEX)) ^ (dir == GMX_FFT_FORWARD || dir == GMX_FFT_BACKWARD))
158 gmx_fatal(FARGS, "Invalid transform. Plan and execution don't match regarding reel/complex");
160 if (dir == GMX_FFT_FORWARD || dir == GMX_FFT_REAL_TO_COMPLEX)
162 fft5d_execute(pfft_setup->p1, thread, wcycle);
166 fft5d_execute(pfft_setup->p2, thread, wcycle);
172 gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup)
176 fft5d_destroy(pfft_setup->p2);
177 fft5d_destroy(pfft_setup->p1);