Fanhao Jia

hdf1.12编译

cd hdf5-1.12.0
mkdir install_dir
./configure --prefix=/public/home/users/shu002/software/hdf5-1.12.0/install_dir CC=mpiicc FC=mpiifort --enable-parallel --enable-fortran --enable-shared
make all install
虽然可以安装成功，但是编译BerkeleyGW的时候似乎报错。所以我最后使用了hdf5-1.10.5.tar.gz

上海超算魔方3环境变量

source /public/software/profile.d/compiler_intel-compiler-2017.5.239.sh
source /public/software/profile.d/mpi_intelmpi-2017.4.239.sh

hdf5-编译

tar zxvf hdf5-1.10.5.tar.gz
cd hdf5-1.10.5 
./configure CC=mpiicc FC=mpiifort CXX=mpiicpc \
--enable-fortran --enable-parallel --enable-shared \
--prefix=$HOME/software/hdf5/1.10.4 
make
make install

FFTW编译

wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
编译双精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install
编译单精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-float --enable-sse --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8 
make install

hdf1.12编译

cd hdf5-1.12.0
mkdir install_dir
./configure --prefix=/public/home/users/shu002/software/hdf5-1.12.0/install_dir CC=mpiicc FC=mpiifort --enable-parallel --enable-fortran --enable-shared
make all install
虽然可以安装成功，但是编译BerkeleyGW的时候似乎报错。所以我最后使用了hdf5-1.10.5.tar.gz

Install Berkeley GW

tar -zxvf BerkeleyGW-2.1.tar.gz
cd BerkeleyGW-2.1 
export MKLROOT=/public/software//compiler/intel/intel-compiler-2017.5.239/mkl
cp config/babbage.nersc.gov.mk arch.mk #根据你的系统环境调整，下面是我的系统上的configure
vi arch.mk
"
COMPFLAG  = -DINTEL
PARAFLAG  = -DMPI
MATHFLAG  = -DUSESCALAPACK -DHDF5 -DUNPACKED -DUSEFFTW3
FCPP    = /usr/bin/cpp -ansi -ffreestanding
F90free = mpiifort -free
#LINK    = mpiifort -i-static -openmp
#LINK    = mpiifort -qopenmp
LINK    = mpiifort
FOPTS   = -O3
FNOOPTS = $(FOPTS)
MOD_OPT = -module
INCFLAG = -I
C_PARAFLAG = -DPARA -DMPICH_IGNORE_CXX_SEEK
CC_COMP = mpiicpc
C_COMP  = mpiicc
C_LINK  = mpiicpc
C_OPTS  = -O3
C_DEBUGFLAG =
REMOVE  = /bin/rm -f

FFTWPATH     = /public/home/users/shu001/software/fftw-3.3.8
FFTWLIB      = $(FFTWPATH)/lib/libfftw3.a
FFTWINCLUDE  = $(FFTWPATH)/include

#MKLROOT      = /public/home/users/app/compiler/intel-2019.4/compilers_and_libraries_2019.4.243/linux/mkl
MKLROOT      = /public/software//compiler/intel/intel-compiler-2017.5.239/mkl
MKLPATH      = $(MKLROOT)/lib/intel64
LAPACKLIB    = -Wl,--start-group $(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_sequential.a \
               $(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_intelmpi_lp64.a \
               -Wl,--end-group -lpthread
SCALAPACKLIB = $(MKLPATH)/libmkl_scalapack_lp64.a

HDF5DIR      = /public/home/users/shu001/software/hdf5-1.10.5
HDF5LIB      = $(HDF5DIR)/lib/libhdf5hl_fortran.a $(HDF5DIR)/lib/libhdf5_hl.a \
               $(HDF5DIR)/lib/libhdf5_fortran.a $(HDF5DIR)/lib/libhdf5.a -lz
HDF5INCLUDE  = $(HDF5DIR)/include
#TESTSCRIPT = sbatch hbar.scr
TESTSCRIPT = make check-parallel
"
make all-flavors

FFTW-2.1.5编译

tar -zxvf fftw-2.1.5.tar.gz
cd fftw-2.1.5
./configure --prefix=/public/home/users/shu001/software/fftw-2.1.5 CC=icc F77=ifort MPICC=mpiicc --enable-shared --enable-static --enable-mpi --enable-threads
make 
make install

Install Berkeley GW

tar -zxvf BerkeleyGW-1.0.4.tar.gz
cd BerkeleyGW-1.0.4
vi arch.mk
"
# Information about how to set the various options here.
# Ideally you can use a file already created for your platform.
# Otherwise, you can work from the one most similar that is here.
# select the compiler you are using.
# if you have a different one than these, modifications in Common/compiler.h
# and Common/common-rules.mk will be necessary.
COMPFLAG  = -DINTEL
# Use this to compile Fortran in parallel with MPI. Leave blank for serial.
PARAFLAG  = -DMPI
# -DUSESCALAPACK enables usage of ScaLAPACK (required in parallel for BSE).
# -DUSEESSL uses ESSL instead of LAPACK in some parts of the code.
# -DUNPACKED uses unpacked rather packed representation of the Hamiltonian
# in EPM. Packed LAPACK operations give bad results eventually in Si-EPM kernel
# test for ACML and Cray LibSci sometimes.
MATHFLAG  = -DUSESCALAPACK -DUNPACKED
# For Fortran and C++. -DDEBUG enables extra checking. -DVERBOSE writes extra information.
DEBUGFLAG = -DVERBOSE
# Same, but for C. Currently, no use of VERBOSE in the code.
C_DEBUGFLAG = -DDEBUG
# the command for the preprocessor. -ansi should generally be used.
# add -P if the Fortran compiler will not accept indication of line numbers.
FCPP    = /usr/bin/cpp -P -ansi
# Fortran compiler and its flags for F90 and f90 files (free source form)
F90free = mpiifort -free
# Fortran compiler and any flag required for linking
LINK    = mpiifort
# Fortran optimization flags. The levels below will generally work.
FOPTS   = -O3 -zero -r8 
# Fortran optimization flags for epsilon_main and sigma_main which can have
# trouble in high optimization due to their long length. If below does not
# work, try -O2.
FNOOPTS = $(FOPTS)
# Fortran compiler flag to specify location where module should be created.
MOD_OPT = -module 
# Fortran compiler flag to specify where to look for modules.
INCFLAG = -I
# Use this to compile C++ in parallel with MPI. Leave blank for serial.
# MPICH requires also -DMPICH_IGNORE_CXX_SEEK.
C_PARAFLAG  = -DPARA -DMPICH_IGNORE_CXX_SEEK
# C++ compiling command and any needed flags
CC_COMP = mpicxx
# C compiling command and any needed flags
C_COMP  = mpicc
# C/C++ link command and any needed flags
C_LINK  = mpicxx
# C/C++ optimization flags
C_OPTS  = -O3
# Note: for Intel compilers, it is equivalent to use icc or icpc on C++ files.
# command to remove, for make clean
REMOVE  = rm -f
# Math Libraries
# path for FFTW2 library, used in lines below
FFTWPATH     = /public/home/users/shu001/software/fftw-2.1.5
# link line for FFTW2 library. sometimes needs to be -ldfftw
FFTWLIB      = -L$(FFTWPATH)/lib -lfftw
# where include file fftw_f77.i from FFTW is located.
# Sometimes supercomputer installations will not have it.
# If not, find it online and copy it
# (e.g. http://www.fifi.org/doc/fftw-dev/fortran/fftw_f77.i)
FFTWPATH     = /public/home/users/shu001/software/fftw-2.1.5
FFTWLIB      = $(FFTWPATH)/lib/libfftw.a
FFTWINCLUDE  = $(FFTWPATH)/fortran
# Flags for performance profiling with an external tool such as IPM
PERFORMANCE  = 
LAPACKLIB    =  -static_mpi -i-static -L /public/software//compiler/intel/intel-compiler-2017.5.239/mkl/lib/intel64 \
               -Wl,--start-group \
               -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
               -Wl,--end-group \
			   -lpthread
               #-lguide  -lpthread 
SCALAPACKLIB =  -static_mpi -i-static -L /public/software//compiler/intel/intel-compiler-2017.5.239/mkl/lib/intel64 \
                -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 
# Command to submit testsuite job script from testsuite directory.
# qsub is for PBS. If no scheduler, put make check-parallel here.
# In serial, delete this line.
#make check-parallel
#TESTSCRIPT = qsub {architecture}.scr
"
cp flavor_real.mk flavor.mk
make all

然后编译complex版本
make clean
cp flavor_real.mk flavor.mk
make all