sync 13Feb17 patch back to GH (cb982f2f) · Commits · 郑智淋 / lammps

doc/src/Manual.txt

+2 −2

Original line number	Diff line number	Diff line
		<!-- 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

src/KSPACE/fft3d.cpp

+25 −17

Original line number	Diff line number	Diff line
		@@ -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);

src/version.h

+1 −1

Original line number	Diff line number	Diff line
		#define LAMMPS_VERSION "17 Feb 2017"
		#define LAMMPS_VERSION "13 Feb 2017"

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