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sync 13Feb17 patch back to GH

This commit is contained in:
Steve Plimpton 2017-02-13 09:05:03 -07:00
parent 4843296d4e
commit cb982f2f28
3 changed files with 28 additions and 20 deletions
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4
doc/src/Manual.txt
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@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
<META NAME="docnumber" CONTENT="17 Feb 2017 version">
<META NAME="docnumber" CONTENT="13 Feb 2017 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@ -21,7 +21,7 @@
<H1></H1>
LAMMPS Documentation :c,h3
17 Feb 2017 version :c,h4
13 Feb 2017 version :c,h4
Version info: :h4

42
src/KSPACE/fft3d.cpp
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@ -78,7 +78,7 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
#if defined(FFT_FFTW3)
FFTW_API(plan) theplan;
#else
// nothing to do for other FFTs.
// nothing to do for other FFTs
#endif
// pre-remap to prepare for 1st FFTs if needed
@ -87,8 +87,8 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
if (plan->pre_plan) {
if (plan->pre_target == 0) copy = out;
else copy = plan->copy;
remap_3d((FFT_SCALAR *) in, (FFT_SCALAR *) copy, (FFT_SCALAR *) plan->scratch,
plan->pre_plan);
remap_3d((FFT_SCALAR *) in, (FFT_SCALAR *) copy,
(FFT_SCALAR *) plan->scratch, plan->pre_plan);
data = copy;
}
else
@ -129,8 +129,8 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
if (plan->mid1_target == 0) copy = out;
else copy = plan->copy;
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) copy, (FFT_SCALAR *) plan->scratch,
plan->mid1_plan);
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) copy,
(FFT_SCALAR *) plan->scratch, plan->mid1_plan);
data = copy;
// 1d FFTs along mid axis
@ -168,8 +168,8 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
if (plan->mid2_target == 0) copy = out;
else copy = plan->copy;
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) copy, (FFT_SCALAR *) plan->scratch,
plan->mid2_plan);
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) copy,
(FFT_SCALAR *) plan->scratch, plan->mid2_plan);
data = copy;
// 1d FFTs along slow axis
@ -206,8 +206,8 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
// destination is always out
if (plan->post_plan)
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) out, (FFT_SCALAR *) plan->scratch,
plan->post_plan);
remap_3d((FFT_SCALAR *) data, (FFT_SCALAR *) out,
(FFT_SCALAR *) plan->scratch, plan->post_plan);
// scaling if required
if (flag == 1 && plan->scaled) {
@ -337,7 +337,8 @@ struct fft_plan_3d *fft_3d_create_plan(
first_ilo,first_ihi,first_jlo,first_jhi,
first_klo,first_khi,
second_ilo,second_ihi,second_jlo,second_jhi,
second_klo,second_khi,2,1,0,FFT_PRECISION,usecollective);
second_klo,second_khi,2,1,0,FFT_PRECISION,
usecollective);
if (plan->mid1_plan == NULL) return NULL;
// 1d FFTs along mid axis
@ -413,7 +414,8 @@ struct fft_plan_3d *fft_3d_create_plan(
// configure plan memory pointers and allocate work space
// out_size = amount of memory given to FFT by user
// first/second/third_size = amount of memory needed after pre,mid1,mid2 remaps
// first/second/third_size =
// amount of memory needed after pre,mid1,mid2 remaps
// copy_size = amount needed internally for extra copy of data
// scratch_size = amount needed internally for remap scratch space
// for each remap:
@ -482,22 +484,28 @@ struct fft_plan_3d *fft_3d_create_plan(
// and scaling normalization
#if defined(FFT_MKL)
DftiCreateDescriptor( &(plan->handle_fast), FFT_MKL_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nfast);
DftiSetValue(plan->handle_fast, DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)plan->total1/nfast);
DftiCreateDescriptor( &(plan->handle_fast), FFT_MKL_PREC, DFTI_COMPLEX, 1,
(MKL_LONG)nfast);
DftiSetValue(plan->handle_fast, DFTI_NUMBER_OF_TRANSFORMS,
(MKL_LONG)plan->total1/nfast);
DftiSetValue(plan->handle_fast, DFTI_PLACEMENT,DFTI_INPLACE);
DftiSetValue(plan->handle_fast, DFTI_INPUT_DISTANCE, (MKL_LONG)nfast);
DftiSetValue(plan->handle_fast, DFTI_OUTPUT_DISTANCE, (MKL_LONG)nfast);
DftiCommitDescriptor(plan->handle_fast);
DftiCreateDescriptor( &(plan->handle_mid), FFT_MKL_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nmid);
DftiSetValue(plan->handle_mid, DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)plan->total2/nmid);
DftiCreateDescriptor( &(plan->handle_mid), FFT_MKL_PREC, DFTI_COMPLEX, 1,
(MKL_LONG)nmid);
DftiSetValue(plan->handle_mid, DFTI_NUMBER_OF_TRANSFORMS,
(MKL_LONG)plan->total2/nmid);
DftiSetValue(plan->handle_mid, DFTI_PLACEMENT,DFTI_INPLACE);
DftiSetValue(plan->handle_mid, DFTI_INPUT_DISTANCE, (MKL_LONG)nmid);
DftiSetValue(plan->handle_mid, DFTI_OUTPUT_DISTANCE, (MKL_LONG)nmid);
DftiCommitDescriptor(plan->handle_mid);
DftiCreateDescriptor( &(plan->handle_slow), FFT_MKL_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nslow);
DftiSetValue(plan->handle_slow, DFTI_NUMBER_OF_TRANSFORMS, (MKL_LONG)plan->total3/nslow);
DftiCreateDescriptor( &(plan->handle_slow), FFT_MKL_PREC, DFTI_COMPLEX, 1,
(MKL_LONG)nslow);
DftiSetValue(plan->handle_slow, DFTI_NUMBER_OF_TRANSFORMS,
(MKL_LONG)plan->total3/nslow);
DftiSetValue(plan->handle_slow, DFTI_PLACEMENT,DFTI_INPLACE);
DftiSetValue(plan->handle_slow, DFTI_INPUT_DISTANCE, (MKL_LONG)nslow);
DftiSetValue(plan->handle_slow, DFTI_OUTPUT_DISTANCE, (MKL_LONG)nslow);

2
src/version.h
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@ -1 +1 @@
#define LAMMPS_VERSION "17 Feb 2017"
#define LAMMPS_VERSION "13 Feb 2017"