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42 #include <mkl_service.h>
44 #include "gromacs/fft/fft.h"
45 #include "gromacs/utility/fatalerror.h"
48 /* For MKL version (<10.0), we should define MKL_LONG. */
50 #define MKL_LONG long int
55 #define GMX_DFTI_PREC DFTI_DOUBLE
57 #define GMX_DFTI_PREC DFTI_SINGLE
62 * Contents of the Intel MKL FFT fft datatype.
64 * Note that this is one of several possible implementations of gmx_fft_t.
66 * The MKL _API_ supports 1D,2D, and 3D transforms, including real-to-complex.
67 * Unfortunately the actual library implementation does not support 3D real
68 * transforms as of version 7.2, and versions before 7.0 don't support 2D real
69 * either. In addition, the multi-dimensional storage format for real data
70 * is not compatible with our padding.
72 * To work around this we roll our own 2D and 3D real-to-complex transforms,
73 * using separate X/Y/Z handles defined to perform (ny*nz), (nx*nz), and
74 * (nx*ny) transforms at once when necessary. To perform strided multiple
75 * transforms out-of-place (i.e., without padding in the last dimension)
76 * on the fly we also need to separate the forward and backward
77 * handles for real-to-complex/complex-to-real data permutation.
79 * This makes it necessary to define 3 handles for in-place FFTs, and 4 for
80 * the out-of-place transforms. Still, whenever possible we try to use
81 * a single 3D-transform handle instead.
83 * So, the handles are enumerated as follows:
85 * 1D FFT (real too): Index 0 is the handle for the entire FFT
86 * 2D complex FFT: Index 0 is the handle for the entire FFT
87 * 3D complex FFT: Index 0 is the handle for the entire FFT
88 * 2D, inplace real FFT: 0=FFTx, 1=FFTy handle
89 * 2D, ooplace real FFT: 0=FFTx, 1=real-to-complex FFTy, 2=complex-to-real FFTy
90 * 3D, inplace real FFT: 0=FFTx, 1=FFTy, 2=FFTz handle
91 * 3D, ooplace real FFT: 0=FFTx, 1=FFTy, 2=r2c FFTz, 3=c2r FFTz
93 * Intel people reading this: Learn from FFTW what a good interface looks like :-)
101 int ndim; /**< Number of dimensions in FFT */
102 int nx; /**< Length of X transform */
103 int ny; /**< Length of Y transform */
104 int nz; /**< Length of Z transform */
105 int real_fft; /**< 1 if real FFT, otherwise 0 */
106 DFTI_DESCRIPTOR * inplace[3]; /**< in-place FFT */
107 DFTI_DESCRIPTOR * ooplace[4]; /**< out-of-place FFT */
108 t_complex * work; /**< Enable out-of-place c2r FFT */
114 gmx_fft_init_1d(gmx_fft_t * pfft,
124 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
129 if ( (fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == NULL)
134 /* Mark all handles invalid */
135 for (d = 0; d < 3; d++)
137 fft->inplace[d] = fft->ooplace[d] = NULL;
139 fft->ooplace[3] = NULL;
142 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
146 status = DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE);
151 status = DftiCommitDescriptor(fft->inplace[0]);
157 status = DftiCreateDescriptor(&fft->ooplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
162 DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE);
167 DftiCommitDescriptor(fft->ooplace[0]);
173 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
174 gmx_fft_destroy(fft);
190 gmx_fft_init_1d_real(gmx_fft_t * pfft,
200 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
205 if ( (fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == NULL)
210 /* Mark all handles invalid */
211 for (d = 0; d < 3; d++)
213 fft->inplace[d] = fft->ooplace[d] = NULL;
215 fft->ooplace[3] = NULL;
217 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)nx);
221 status = DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE);
226 status = DftiCommitDescriptor(fft->inplace[0]);
232 status = DftiCreateDescriptor(&fft->ooplace[0], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)nx);
237 status = DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE);
242 status = DftiCommitDescriptor(fft->ooplace[0]);
246 if (status == DFTI_UNIMPLEMENTED)
249 "The linked Intel MKL version (<6.0?) cannot do real FFTs.");
250 gmx_fft_destroy(fft);
257 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
258 gmx_fft_destroy(fft);
274 gmx_fft_init_2d_real(gmx_fft_t * pfft,
287 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
292 if ( (fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == NULL)
299 /* Mark all handles invalid */
300 for (d = 0; d < 3; d++)
302 fft->inplace[d] = fft->ooplace[d] = NULL;
304 fft->ooplace[3] = NULL;
306 /* Roll our own 2D real transform using multiple transforms in MKL,
307 * since the current MKL versions does not support our storage format,
308 * and all but the most recent don't even have 2D real FFTs.
312 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
320 (DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE) ||
321 DftiSetValue(fft->inplace[0], DFTI_NUMBER_OF_TRANSFORMS, nyc) ||
322 DftiSetValue(fft->inplace[0], DFTI_INPUT_DISTANCE, 1) ||
323 DftiSetValue(fft->inplace[0], DFTI_INPUT_STRIDES, stride) ||
324 DftiSetValue(fft->inplace[0], DFTI_OUTPUT_DISTANCE, 1) ||
325 DftiSetValue(fft->inplace[0], DFTI_OUTPUT_STRIDES, stride));
330 status = DftiCommitDescriptor(fft->inplace[0]);
333 /* Out-of-place X FFT */
336 status = DftiCreateDescriptor(&(fft->ooplace[0]), GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
345 (DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE) ||
346 DftiSetValue(fft->ooplace[0], DFTI_NUMBER_OF_TRANSFORMS, nyc) ||
347 DftiSetValue(fft->ooplace[0], DFTI_INPUT_DISTANCE, 1) ||
348 DftiSetValue(fft->ooplace[0], DFTI_INPUT_STRIDES, stride) ||
349 DftiSetValue(fft->ooplace[0], DFTI_OUTPUT_DISTANCE, 1) ||
350 DftiSetValue(fft->ooplace[0], DFTI_OUTPUT_STRIDES, stride));
355 status = DftiCommitDescriptor(fft->ooplace[0]);
362 status = DftiCreateDescriptor(&fft->inplace[1], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
371 (DftiSetValue(fft->inplace[1], DFTI_PLACEMENT, DFTI_INPLACE) ||
372 DftiSetValue(fft->inplace[1], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx) ||
373 DftiSetValue(fft->inplace[1], DFTI_INPUT_DISTANCE, 2*nyc) ||
374 DftiSetValue(fft->inplace[1], DFTI_INPUT_STRIDES, stride) ||
375 DftiSetValue(fft->inplace[1], DFTI_OUTPUT_DISTANCE, 2*nyc) ||
376 DftiSetValue(fft->inplace[1], DFTI_OUTPUT_STRIDES, stride) ||
377 DftiCommitDescriptor(fft->inplace[1]));
381 /* Out-of-place real-to-complex (affects output distance) Y FFT */
384 status = DftiCreateDescriptor(&fft->ooplace[1], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
393 (DftiSetValue(fft->ooplace[1], DFTI_PLACEMENT, DFTI_NOT_INPLACE) ||
394 DftiSetValue(fft->ooplace[1], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx) ||
395 DftiSetValue(fft->ooplace[1], DFTI_INPUT_DISTANCE, (MKL_LONG)ny) ||
396 DftiSetValue(fft->ooplace[1], DFTI_INPUT_STRIDES, stride) ||
397 DftiSetValue(fft->ooplace[1], DFTI_OUTPUT_DISTANCE, 2*nyc) ||
398 DftiSetValue(fft->ooplace[1], DFTI_OUTPUT_STRIDES, stride) ||
399 DftiCommitDescriptor(fft->ooplace[1]));
403 /* Out-of-place complex-to-real (affects output distance) Y FFT */
406 status = DftiCreateDescriptor(&fft->ooplace[2], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
415 (DftiSetValue(fft->ooplace[2], DFTI_PLACEMENT, DFTI_NOT_INPLACE) ||
416 DftiSetValue(fft->ooplace[2], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx) ||
417 DftiSetValue(fft->ooplace[2], DFTI_INPUT_DISTANCE, 2*nyc) ||
418 DftiSetValue(fft->ooplace[2], DFTI_INPUT_STRIDES, stride) ||
419 DftiSetValue(fft->ooplace[2], DFTI_OUTPUT_DISTANCE, (MKL_LONG)ny) ||
420 DftiSetValue(fft->ooplace[2], DFTI_OUTPUT_STRIDES, stride) ||
421 DftiCommitDescriptor(fft->ooplace[2]));
427 if ((fft->work = (t_complex *)malloc(sizeof(t_complex)*(nx*(ny/2+1)))) == NULL)
435 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
436 gmx_fft_destroy(fft);
450 gmx_fft_1d(gmx_fft_t fft,
451 enum gmx_fft_direction dir,
455 int inplace = (in_data == out_data);
458 if ( (fft->real_fft == 1) || (fft->ndim != 1) ||
459 ((dir != GMX_FFT_FORWARD) && (dir != GMX_FFT_BACKWARD)) )
461 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
465 if (dir == GMX_FFT_FORWARD)
469 status = DftiComputeForward(fft->inplace[0], in_data);
473 status = DftiComputeForward(fft->ooplace[0], in_data, out_data);
480 status = DftiComputeBackward(fft->inplace[0], in_data);
484 status = DftiComputeBackward(fft->ooplace[0], in_data, out_data);
490 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
500 gmx_fft_1d_real(gmx_fft_t fft,
501 enum gmx_fft_direction dir,
505 int inplace = (in_data == out_data);
508 if ( (fft->real_fft != 1) || (fft->ndim != 1) ||
509 ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)) )
511 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
515 if (dir == GMX_FFT_REAL_TO_COMPLEX)
519 status = DftiComputeForward(fft->inplace[0], in_data);
523 status = DftiComputeForward(fft->ooplace[0], in_data, out_data);
530 status = DftiComputeBackward(fft->inplace[0], in_data);
534 status = DftiComputeBackward(fft->ooplace[0], in_data, out_data);
540 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
549 gmx_fft_2d_real(gmx_fft_t fft,
550 enum gmx_fft_direction dir,
554 int inplace = (in_data == out_data);
557 if ( (fft->real_fft != 1) || (fft->ndim != 2) ||
558 ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)) )
560 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
564 if (dir == GMX_FFT_REAL_TO_COMPLEX)
568 /* real-to-complex in Y dimension, in-place */
569 status = DftiComputeForward(fft->inplace[1], in_data);
571 /* complex-to-complex in X dimension, in-place */
574 status = DftiComputeForward(fft->inplace[0], in_data);
579 /* real-to-complex in Y dimension, in_data to out_data */
580 status = DftiComputeForward(fft->ooplace[1], in_data, out_data);
582 /* complex-to-complex in X dimension, in-place to out_data */
585 status = DftiComputeForward(fft->inplace[0], out_data);
591 /* prior implementation was incorrect. See fft.cpp unit test */
592 gmx_incons("Complex -> Real is not supported by MKL.");
597 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
605 gmx_fft_destroy(gmx_fft_t fft)
611 for (d = 0; d < 3; d++)
613 if (fft->inplace[d] != NULL)
615 DftiFreeDescriptor(&fft->inplace[d]);
617 if (fft->ooplace[d] != NULL)
619 DftiFreeDescriptor(&fft->ooplace[d]);
622 if (fft->ooplace[3] != NULL)
624 DftiFreeDescriptor(&fft->ooplace[3]);
626 if (fft->work != NULL)
634 void gmx_fft_cleanup()
639 const char *gmx_fft_get_version_info()