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multiscale
lammps
Commits
cb982f2f
Commit
cb982f2f
authored
8 years ago
by
Steve Plimpton
Browse files
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sync 13Feb17 patch back to GH
parent
4843296d
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3
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3 changed files
doc/src/Manual.txt
+2
-2
2 additions, 2 deletions
doc/src/Manual.txt
src/KSPACE/fft3d.cpp
+25
-17
25 additions, 17 deletions
src/KSPACE/fft3d.cpp
src/version.h
+1
-1
1 addition, 1 deletion
src/version.h
with
28 additions
and
20 deletions
doc/src/Manual.txt
+
2
−
2
View file @
cb982f2f
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
<META NAME="docnumber" CONTENT="1
7
Feb 2017 version">
<META NAME="docnumber" CONTENT="1
3
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
1
7
Feb 2017 version :c,h4
1
3
Feb 2017 version :c,h4
Version info: :h4
...
...
This diff is collapsed.
Click to expand it.
src/KSPACE/fft3d.cpp
+
25
−
17
View file @
cb982f2f
...
...
@@ -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
);
...
...
This diff is collapsed.
Click to expand it.
src/version.h
+
1
−
1
View file @
cb982f2f
#define LAMMPS_VERSION "1
7
Feb 2017"
#define LAMMPS_VERSION "1
3
Feb 2017"
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