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drop FFTW2 support, and change doc pages

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This commit is contained in:
Steven J. Plimpton
2018-08-15 13:54:37 -06:00
parent 023c8e5d6e
commit c9131cf1de
3 changed files with 44 additions and 46 deletions
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32
doc/src/Build_settings.txt
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@ -33,27 +33,25 @@ LAMMPS can use them if they are available on your system.
[CMake variables]:
-D FFT=value # KISS or FFTW3 or FFTW2 or MKL, default is FFTW3 if found, else KISS
-D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS
-D FFT_SINGLE=value # yes or no (default), no = double precision
-D FFT_PACK=value # array (default) or pointer or memcpy :pre
NOTE: The values for the FFT variable must be in upper-case.
This is an exception to the rule that all CMake variables can
be specified with lower-case values.
NOTE: The values for the FFT variable must be in upper-case. This is
an exception to the rule that all CMake variables can be specified
with lower-case values.
Usually these settings are all that is needed. If CMake cannot find
the FFT library, you can set these variables:
-D FFTW3_INCLUDE_DIRS=path # path to FFTW3 include files
-D FFTW3_LIBRARIES=path # path to FFTW3 libraries
-D FFTW2_INCLUDE_DIRS=path # ditto for FFTW2
-D FFTW2_LIBRARIES=path
-D MKL_INCLUDE_DIRS=path # ditto for Intel MKL library
-D MKL_LIBRARIES=path :pre
[Makefile.machine settings]:
FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW2, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS
FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS
# default is KISS if not specified
FFT_INC = -DFFT_SINGLE # do not specify for double precision
FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY :pre
@ -63,8 +61,6 @@ FFT_INC = -I/usr/local/include
FFT_PATH = -L/usr/local/lib
FFT_LIB = -lfftw3 # FFTW3 double precision
FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision
FFT_LIB = -lfftw # FFTW2 double precision, or -ldfftw
FFT_LIB = -lsfftw # FFTW2 single precision
FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel compiler
FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU compier :pre
@ -89,13 +85,9 @@ details.
FFTW is a fast, portable FFT library that should also work on any
platform and can be faster than the KISS FFT library. You can
download it from "www.fftw.org"_http://www.fftw.org. Both the
(obsolete) legacy version 2.1.X and the newer 3.X versions are
supported.
download it from "www.fftw.org"_http://www.fftw.org. LAMMPS requires
version 3.X; the legacy version 2.1.X is no longer supported.
NOTE: FFTW2 has not been updated since 1999 and has been declared
obsolete by its developers.
Building FFTW for your box should be as simple as ./configure; make;
make install. The install command typically requires root privileges
(e.g. invoke it via sudo), unless you specify a local directory with
@ -116,8 +108,8 @@ error is less than the difference in precision. Using the -DFFT_SINGLE
setting trades off a little accuracy for reduced memory use and
parallel communication costs for transposing 3d FFT data.
When using -DFFT_SINGLE with FFTW3 or FFTW2, you may need to build the
FFTW library a second time with support for single-precision.
When using -DFFT_SINGLE with FFTW3 you may need to build the FFTW
library a second time with support for single-precision.
For FFTW3, do the following, which should produce the additional
library libfftw3f.a
@ -125,12 +117,6 @@ library libfftw3f.a
make clean
./configure --enable-single; make; make install :pre
For FFTW2, do the following, which should produce the additional
library libsfftw.a
make clean
./configure --enable-float --enable-type-prefix; make; make install :pre
Performing 3d FFTs requires communication to transpose the 3d FFT
grid. The data packing/unpacking for this can be done in one of 3
modes (ARRAY, POINTER, MEMCPY) as set by the FFT_PACK syntax above.

14
src/KSPACE/fft3d.cpp
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@ -104,11 +104,13 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
DftiComputeForward(plan->handle_fast,data);
else
DftiComputeBackward(plan->handle_fast,data);
/*
#elif defined(FFT_FFTW2)
if (flag == -1)
fftw(plan->plan_fast_forward,total/length,data,1,length,NULL,0,0);
else
fftw(plan->plan_fast_backward,total/length,data,1,length,NULL,0,0);
fftw(plan->plan_fast_backward,total/length,data,1,length,NULL,0,0);
*/
#elif defined(FFT_FFTW3)
if (flag == -1)
theplan=plan->plan_fast_forward;
@ -143,11 +145,13 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
DftiComputeForward(plan->handle_mid,data);
else
DftiComputeBackward(plan->handle_mid,data);
/*
#elif defined(FFT_FFTW2)
if (flag == -1)
fftw(plan->plan_mid_forward,total/length,data,1,length,NULL,0,0);
else
fftw(plan->plan_mid_backward,total/length,data,1,length,NULL,0,0);
*/
#elif defined(FFT_FFTW3)
if (flag == -1)
theplan=plan->plan_mid_forward;
@ -182,11 +186,13 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
DftiComputeForward(plan->handle_slow,data);
else
DftiComputeBackward(plan->handle_slow,data);
/*
#elif defined(FFT_FFTW2)
if (flag == -1)
fftw(plan->plan_slow_forward,total/length,data,1,length,NULL,0,0);
else
fftw(plan->plan_slow_backward,total/length,data,1,length,NULL,0,0);
*/
#elif defined(FFT_FFTW3)
if (flag == -1)
theplan=plan->plan_slow_forward;
@ -520,6 +526,7 @@ struct fft_plan_3d *fft_3d_create_plan(
(out_khi-out_klo+1);
}
/*
#elif defined(FFT_FFTW2)
plan->plan_fast_forward =
@ -561,6 +568,7 @@ struct fft_plan_3d *fft_3d_create_plan(
plan->normnum = (out_ihi-out_ilo+1) * (out_jhi-out_jlo+1) *
(out_khi-out_klo+1);
}
*/
#elif defined(FFT_FFTW3)
plan->plan_fast_forward =
@ -660,6 +668,7 @@ void fft_3d_destroy_plan(struct fft_plan_3d *plan)
DftiFreeDescriptor(&(plan->handle_fast));
DftiFreeDescriptor(&(plan->handle_mid));
DftiFreeDescriptor(&(plan->handle_slow));
/*
#elif defined(FFT_FFTW2)
if (plan->plan_slow_forward != plan->plan_fast_forward &&
plan->plan_slow_forward != plan->plan_mid_forward) {
@ -672,6 +681,7 @@ void fft_3d_destroy_plan(struct fft_plan_3d *plan)
}
fftw_destroy_plan(plan->plan_fast_forward);
fftw_destroy_plan(plan->plan_fast_backward);
*/
#elif defined(FFT_FFTW3)
FFTW_API(destroy_plan)(plan->plan_slow_forward);
FFTW_API(destroy_plan)(plan->plan_slow_backward);
@ -809,6 +819,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
DftiComputeBackward(plan->handle_mid,data);
DftiComputeBackward(plan->handle_slow,data);
}
/*
#elif defined(FFT_FFTW2)
if (flag == -1) {
fftw(plan->plan_fast_forward,total1/length1,data,1,0,NULL,0,0);
@ -819,6 +830,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
fftw(plan->plan_mid_backward,total2/length2,data,1,0,NULL,0,0);
fftw(plan->plan_slow_backward,total3/length3,data,1,0,NULL,0,0);
}
*/
#elif defined(FFT_FFTW3)
FFTW_API(plan) theplan;
if (flag == -1)

44
src/KSPACE/fft3d.h
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@ -24,7 +24,7 @@ typedef float FFT_SCALAR;
typedef double FFT_SCALAR;
#endif
// set default fftw library. switch to FFT_FFTW3 when convenient.
// if user set FFTW, it means FFTW3
#ifdef FFT_FFTW
#define FFT_FFTW3
@ -41,13 +41,13 @@ typedef double FFT_SCALAR;
typedef float _Complex FFT_DATA;
#define FFT_MKL_PREC DFTI_SINGLE
#elif defined(FFT_FFTW2)
#if defined(FFTW_SIZE)
#include "sfftw.h"
#else
#include "fftw.h"
#endif
typedef FFTW_COMPLEX FFT_DATA;
//#elif defined(FFT_FFTW2)
//#if defined(FFTW_SIZE)
//#include "sfftw.h"
//#else
//#include "fftw.h"
//#endif
//typedef FFTW_COMPLEX FFT_DATA;
#elif defined(FFT_FFTW3)
#include "fftw3.h"
@ -82,13 +82,13 @@ typedef struct kiss_fft_state* kiss_fft_cfg;
typedef double _Complex FFT_DATA;
#define FFT_MKL_PREC DFTI_DOUBLE
#elif defined(FFT_FFTW2)
#if defined(FFTW_SIZE)
#include "dfftw.h"
#else
#include "fftw.h"
#endif
typedef FFTW_COMPLEX FFT_DATA;
//#elif defined(FFT_FFTW2)
//#if defined(FFTW_SIZE)
//#include "dfftw.h"
//#else
//#include "fftw.h"
//#endif
//typedef FFTW_COMPLEX FFT_DATA;
#elif defined(FFT_FFTW3)
#include "fftw3.h"
@ -139,13 +139,13 @@ struct fft_plan_3d {
DFTI_DESCRIPTOR *handle_fast;
DFTI_DESCRIPTOR *handle_mid;
DFTI_DESCRIPTOR *handle_slow;
#elif defined(FFT_FFTW2)
fftw_plan plan_fast_forward;
fftw_plan plan_fast_backward;
fftw_plan plan_mid_forward;
fftw_plan plan_mid_backward;
fftw_plan plan_slow_forward;
fftw_plan plan_slow_backward;
//#elif defined(FFT_FFTW2)
// fftw_plan plan_fast_forward;
// fftw_plan plan_fast_backward;
// fftw_plan plan_mid_forward;
// fftw_plan plan_mid_backward;
//fftw_plan plan_slow_forward;
//fftw_plan plan_slow_backward;
#elif defined(FFT_FFTW3)
FFTW_API(plan) plan_fast_forward;
FFTW_API(plan) plan_fast_backward;