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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 */
112 int gmx_fft_init_1d(gmx_fft_t* pfft, int nx, gmx_fft_flag gmx_unused flags)
120 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
125 if ((fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == nullptr)
130 /* Mark all handles invalid */
131 for (d = 0; d < 3; d++)
133 fft->inplace[d] = fft->ooplace[d] = nullptr;
135 fft->ooplace[3] = nullptr;
138 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
142 status = DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE);
147 status = DftiCommitDescriptor(fft->inplace[0]);
153 status = DftiCreateDescriptor(&fft->ooplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
158 DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE);
163 DftiCommitDescriptor(fft->ooplace[0]);
169 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
182 int gmx_fft_init_1d_real(gmx_fft_t* pfft, int nx, gmx_fft_flag gmx_unused flags)
190 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
195 if ((fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == nullptr)
200 /* Mark all handles invalid */
201 for (d = 0; d < 3; d++)
203 fft->inplace[d] = fft->ooplace[d] = nullptr;
205 fft->ooplace[3] = nullptr;
207 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)nx);
211 status = DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE);
216 status = DftiCommitDescriptor(fft->inplace[0]);
222 status = DftiCreateDescriptor(&fft->ooplace[0], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)nx);
227 status = DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE);
232 status = DftiCommitDescriptor(fft->ooplace[0]);
236 if (status == DFTI_UNIMPLEMENTED)
238 gmx_fatal(FARGS, "The linked Intel MKL version (<6.0?) cannot do real FFTs.");
244 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
257 int gmx_fft_init_2d_real(gmx_fft_t* pfft, int nx, int ny, gmx_fft_flag gmx_unused flags)
267 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
272 if ((fft = (gmx_fft_t)malloc(sizeof(struct gmx_fft))) == nullptr)
279 /* Mark all handles invalid */
280 for (d = 0; d < 3; d++)
282 fft->inplace[d] = fft->ooplace[d] = nullptr;
284 fft->ooplace[3] = nullptr;
286 /* Roll our own 2D real transform using multiple transforms in MKL,
287 * since the current MKL versions does not support our storage format,
288 * and all but the most recent don't even have 2D real FFTs.
292 status = DftiCreateDescriptor(&fft->inplace[0], GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
299 status = (DftiSetValue(fft->inplace[0], DFTI_PLACEMENT, DFTI_INPLACE)
300 || DftiSetValue(fft->inplace[0], DFTI_NUMBER_OF_TRANSFORMS, nyc)
301 || DftiSetValue(fft->inplace[0], DFTI_INPUT_DISTANCE, 1)
302 || DftiSetValue(fft->inplace[0], DFTI_INPUT_STRIDES, stride)
303 || DftiSetValue(fft->inplace[0], DFTI_OUTPUT_DISTANCE, 1)
304 || DftiSetValue(fft->inplace[0], DFTI_OUTPUT_STRIDES, stride));
309 status = DftiCommitDescriptor(fft->inplace[0]);
312 /* Out-of-place X FFT */
315 status = DftiCreateDescriptor(&(fft->ooplace[0]), GMX_DFTI_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nx);
323 status = (DftiSetValue(fft->ooplace[0], DFTI_PLACEMENT, DFTI_NOT_INPLACE)
324 || DftiSetValue(fft->ooplace[0], DFTI_NUMBER_OF_TRANSFORMS, nyc)
325 || DftiSetValue(fft->ooplace[0], DFTI_INPUT_DISTANCE, 1)
326 || DftiSetValue(fft->ooplace[0], DFTI_INPUT_STRIDES, stride)
327 || DftiSetValue(fft->ooplace[0], DFTI_OUTPUT_DISTANCE, 1)
328 || DftiSetValue(fft->ooplace[0], DFTI_OUTPUT_STRIDES, stride));
333 status = DftiCommitDescriptor(fft->ooplace[0]);
340 status = DftiCreateDescriptor(&fft->inplace[1], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
348 status = (DftiSetValue(fft->inplace[1], DFTI_PLACEMENT, DFTI_INPLACE)
349 || DftiSetValue(fft->inplace[1], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx)
350 || DftiSetValue(fft->inplace[1], DFTI_INPUT_DISTANCE, 2 * nyc)
351 || DftiSetValue(fft->inplace[1], DFTI_INPUT_STRIDES, stride)
352 || DftiSetValue(fft->inplace[1], DFTI_OUTPUT_DISTANCE, 2 * nyc)
353 || DftiSetValue(fft->inplace[1], DFTI_OUTPUT_STRIDES, stride)
354 || DftiCommitDescriptor(fft->inplace[1]));
358 /* Out-of-place real-to-complex (affects output distance) Y FFT */
361 status = DftiCreateDescriptor(&fft->ooplace[1], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
369 status = (DftiSetValue(fft->ooplace[1], DFTI_PLACEMENT, DFTI_NOT_INPLACE)
370 || DftiSetValue(fft->ooplace[1], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx)
371 || DftiSetValue(fft->ooplace[1], DFTI_INPUT_DISTANCE, (MKL_LONG)ny)
372 || DftiSetValue(fft->ooplace[1], DFTI_INPUT_STRIDES, stride)
373 || DftiSetValue(fft->ooplace[1], DFTI_OUTPUT_DISTANCE, 2 * nyc)
374 || DftiSetValue(fft->ooplace[1], DFTI_OUTPUT_STRIDES, stride)
375 || DftiCommitDescriptor(fft->ooplace[1]));
379 /* Out-of-place complex-to-real (affects output distance) Y FFT */
382 status = DftiCreateDescriptor(&fft->ooplace[2], GMX_DFTI_PREC, DFTI_REAL, 1, (MKL_LONG)ny);
390 status = (DftiSetValue(fft->ooplace[2], DFTI_PLACEMENT, DFTI_NOT_INPLACE)
391 || DftiSetValue(fft->ooplace[2], DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)nx)
392 || DftiSetValue(fft->ooplace[2], DFTI_INPUT_DISTANCE, 2 * nyc)
393 || DftiSetValue(fft->ooplace[2], DFTI_INPUT_STRIDES, stride)
394 || DftiSetValue(fft->ooplace[2], DFTI_OUTPUT_DISTANCE, (MKL_LONG)ny)
395 || DftiSetValue(fft->ooplace[2], DFTI_OUTPUT_STRIDES, stride)
396 || DftiCommitDescriptor(fft->ooplace[2]));
402 void* memory = malloc(sizeof(t_complex) * (nx * (ny / 2 + 1)));
403 if (nullptr == memory)
407 fft->work = static_cast<t_complex*>(memory);
412 gmx_fatal(FARGS, "Error initializing Intel MKL FFT; status=%d", status);
424 int gmx_fft_1d(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
426 int inplace = (in_data == out_data);
429 if ((fft->real_fft == 1) || (fft->ndim != 1) || ((dir != GMX_FFT_FORWARD) && (dir != GMX_FFT_BACKWARD)))
431 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
435 if (dir == GMX_FFT_FORWARD)
439 status = DftiComputeForward(fft->inplace[0], in_data);
443 status = DftiComputeForward(fft->ooplace[0], in_data, out_data);
450 status = DftiComputeBackward(fft->inplace[0], in_data);
454 status = DftiComputeBackward(fft->ooplace[0], in_data, out_data);
460 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
467 int gmx_fft_1d_real(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
469 int inplace = (in_data == out_data);
472 if ((fft->real_fft != 1) || (fft->ndim != 1)
473 || ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)))
475 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
479 if (dir == GMX_FFT_REAL_TO_COMPLEX)
483 status = DftiComputeForward(fft->inplace[0], in_data);
487 status = DftiComputeForward(fft->ooplace[0], in_data, out_data);
494 status = DftiComputeBackward(fft->inplace[0], in_data);
498 status = DftiComputeBackward(fft->ooplace[0], in_data, out_data);
504 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
511 int gmx_fft_2d_real(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
513 int inplace = (in_data == out_data);
516 if ((fft->real_fft != 1) || (fft->ndim != 2)
517 || ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)))
519 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
522 if (dir == GMX_FFT_REAL_TO_COMPLEX)
526 /* real-to-complex in Y dimension, in-place */
527 status = DftiComputeForward(fft->inplace[1], in_data);
529 /* complex-to-complex in X dimension, in-place */
532 status = DftiComputeForward(fft->inplace[0], in_data);
537 /* real-to-complex in Y dimension, in_data to out_data */
538 status = DftiComputeForward(fft->ooplace[1], in_data, out_data);
540 /* complex-to-complex in X dimension, in-place to out_data */
543 status = DftiComputeForward(fft->inplace[0], out_data);
549 /* prior implementation was incorrect. See fft.cpp unit test */
550 gmx_incons("Complex -> Real is not supported by MKL.");
555 gmx_fatal(FARGS, "Error executing Intel MKL FFT.");
561 void gmx_fft_destroy(gmx_fft_t fft)
567 for (d = 0; d < 3; d++)
569 if (fft->inplace[d] != nullptr)
571 DftiFreeDescriptor(&fft->inplace[d]);
573 if (fft->ooplace[d] != nullptr)
575 DftiFreeDescriptor(&fft->ooplace[d]);
578 if (fft->ooplace[3] != nullptr)
580 DftiFreeDescriptor(&fft->ooplace[3]);
582 if (fft->work != nullptr)
590 void gmx_fft_cleanup()