refactor FFT handling in CMake module for KSPACE. (cf11804c) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+6 −1

Original line number	Diff line number	Diff line
		@@ -655,5 +655,10 @@ if(PKG_KOKKOS)
		message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
		endif()
		if(PKG_KSPACE)
		message(STATUS "Using ${FFT} as FFT")
		message(STATUS "Using ${FFT} as primary FFT library")
		if(FFT_SINGLE)
		message(STATUS "Using single precision FFTs")
		else()
		message(STATUS "Using double precision FFTs")
		endif()
		endif()

cmake/Modules/Packages/KSPACE.cmake

+16 −12

Original line number	Diff line number	Diff line
		if(PKG_KSPACE)
		option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
		option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
		set(FFTW "FFTW3")
		if(FFT_SINGLE)
		set(FFTW "FFTW3F")
		@@ -7,26 +7,30 @@ if(PKG_KSPACE)
		endif()
		find_package(${FFTW} QUIET)
		if(${FFTW}_FOUND)
		set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
		set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
		else()
		set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
		endif()
		set(FFT_VALUES KISS ${FFTW} MKL CUFFT)
		set(FFT_VALUES KISS FFTW3 MKL)
		set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
		validate_option(FFT FFT_VALUES)
		string(TOUPPER ${FFT} FFT)
		if(NOT FFT STREQUAL "KISS")
		find_package(${FFT} REQUIRED)
		if(NOT FFT STREQUAL "FFTW3F")
		add_definitions(-DFFT_FFTW)
		else()
		add_definitions(-DFFT_${FFT})
		endif()
		include_directories(${${FFT}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})

		if(FFT STREQUAL "FFTW3")
		find_package(${FFTW} REQUIRED)
		add_definitions(-DFFT_FFTW3)
		include_directories(${${FFTW}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
		elseif(FFT STREQUAL "MKL")
		find_package(MKL REQUIRED)
		add_definitions(-DFFT_MKL)
		include_directories(${MKL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		else()
		# last option is KISSFFT
		add_definitions(-DFFT_KISS)
		endif()

		set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
		set(FFT_PACK_VALUES array pointer memcpy)
		set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})

src/KOKKOS/pppm_kokkos.cpp

+2 −8

Original line number	Diff line number	Diff line
		@@ -306,12 +306,6 @@ void PPPMKokkos<DeviceType>::init()

		if (me == 0) {

		#ifdef FFT_SINGLE
		const char fft_prec[] = "single";
		#else
		const char fft_prec[] = "double";
		#endif

		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		@@ -320,7 +314,7 @@ void PPPMKokkos<DeviceType>::init()
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," using %s precision FFTs\n",fft_prec);
		fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(screen," 3d grid and FFT values/proc = %d %d\n",
		ngrid_max,nfft_both_max);
		}
		@@ -332,7 +326,7 @@ void PPPMKokkos<DeviceType>::init()
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," using %s precision FFTs\n",fft_prec);
		fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(logfile," 3d grid and FFT values/proc = %d %d\n",
		ngrid_max,nfft_both_max);
		}

src/KSPACE/pppm.cpp

+2 −8

Original line number	Diff line number	Diff line
		@@ -350,12 +350,6 @@ void PPPM::init()

		if (me == 0) {

		#ifdef FFT_SINGLE
		const char fft_prec[] = "single";
		#else
		const char fft_prec[] = "double";
		#endif

		if (screen) {
		fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
		fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
		@@ -364,7 +358,7 @@ void PPPM::init()
		estimated_accuracy);
		fprintf(screen," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(screen," using %s precision FFTs\n",fft_prec);
		fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(screen," 3d grid and FFT values/proc = %d %d\n",
		ngrid_max,nfft_both_max);
		}
		@@ -376,7 +370,7 @@ void PPPM::init()
		estimated_accuracy);
		fprintf(logfile," estimated relative force accuracy = %g\n",
		estimated_accuracy/two_charge_force);
		fprintf(logfile," using %s precision FFTs\n",fft_prec);
		fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");
		fprintf(logfile," 3d grid and FFT values/proc = %d %d\n",
		ngrid_max,nfft_both_max);
		}

src/KSPACE/pppm.h

+11 −0

Original line number	Diff line number	Diff line
		@@ -23,11 +23,22 @@ KSpaceStyle(pppm,PPPM)
		#include "lmptype.h"
		#include <mpi.h>

		#if defined(FFT_FFTW3)
		#define LMP_FFT_LIB "FFTW3"
		#elif defined(FFT_MKL)
		#define LMP_FFT_LIB "MKL FFT"
		#else
		#define LMP_FFT_LIB "KISS FFT"
		#endif

		#ifdef FFT_SINGLE
		typedef float FFT_SCALAR;
		#define LMP_FFT_PREC "single"
		#define MPI_FFT_SCALAR MPI_FLOAT
		#else

		typedef double FFT_SCALAR;
		#define LMP_FFT_PREC "double"
		#define MPI_FFT_SCALAR MPI_DOUBLE
		#endif

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