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refactor FFT handling in CMake module for KSPACE.

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This also improves the FFT info output in the PPPM styles
This commit is contained in:
Axel Kohlmeyer
2019-07-17 15:46:39 -04:00
parent 0a90032b4c
commit 06275b03c0
7 changed files with 49 additions and 37 deletions
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7
cmake/CMakeLists.txt
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@ -673,5 +673,10 @@ 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()

28
cmake/Modules/Packages/KSPACE.cmake
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@ -1,5 +1,5 @@
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)
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})

10
src/KOKKOS/pppm_kokkos.cpp
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@ -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);
}

10
src/KSPACE/pppm.cpp
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@ -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);
}

11
src/KSPACE/pppm.h
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@ -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

10
src/KSPACE/pppm_disp.cpp
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@ -474,12 +474,6 @@ void PPPMDisp::init()
MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
#ifdef FFT_SINGLE
const char fft_prec[] = "single";
#else
const char fft_prec[] = "double";
#endif
if (screen) {
fprintf(screen," Coulomb G vector (1/distance)= %g\n",g_ewald);
fprintf(screen," Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);
@ -488,7 +482,7 @@ void PPPMDisp::init()
acc);
fprintf(screen," Coulomb estimated relative force accuracy = %g\n",
acc/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);
}
@ -501,7 +495,7 @@ void PPPMDisp::init()
acc);
fprintf(logfile," Coulomb estimated relative force accuracy = %g\n",
acc/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);
}

10
src/KSPACE/pppm_disp.h
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@ -23,11 +23,21 @@ KSpaceStyle(pppm/disp,PPPMDisp)
#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