Machine specific configure scripts
Install on your local machine using internal libraries
The simplest install of yambo is the one using internal libraries and compiled with gfortran. This is useful to test the code on your local machine, or in order to easily follow the yambo tutorials.
You can run the following configure script (named for example yambo_install.sh) which should work for yambo 5.0 on Linux machines:
YAMBO_EXT_LIBS="/user/defined/path/for/internal/libs" ./configure FC=gfortran \ --with-extlibs-path=$YAMBO_EXT_LIBS \ --enable-keep-extlibs \ --enable-time-profile \ --enable-msgs-comps \ --enable-keep-src \ --enable-memory-profile \ --enable-int-linalg \ --enable-par-linalg \ --enable-netcdf-output \ --enable-slepc-linalg
Preinstalled
The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them: Niflheim at Technical University of Denmark SP6 at CINECA Arina at SGI at Universidad del Pais Vasco. Core.Sam at University of Pittsburgh.
HPCs
Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.
CH: Suggest to list/group these in order of architecture, linux, IBM, Cray, OS/X, etc
HLRN
EURORA @ CINECA
EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators
module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel- -cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3 ./configure --with-p2y=5.0 \ --with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \ --with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \ --with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \ --with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"
IBM AIX and xlf (SP6, CINECA)
Linking with netCDF, PWscf, FFTW. Production runs
export CPP=cpp export CC=xlc_r export F77=xlf_r export FC=xlf90_r export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f' ./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib --with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib --with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include --with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk --with-p2y=4.0
To compile, use GNU make: ./gmake yambo interfaces GNU/Linux: ifort
ifort 11.0 with netCDF and iotk/p2y 4.0 support, serial ./configure FC=ifort --with-netcdf-lib=/usr/local/libraries/netcdf/4.0.1/ifort--11.1/lib --with-netcdf-include= /usr/local/libraries/netcdf/4.0.1/ifort--11.1/include --with-iotk=/opt/espresso/4.1.2/iotk/ --with-p2y=4.0 --with-blacs=no BLAS, LAPACK and FFTW linked using the mkl libraries
The correct linking path can be found here (thanks to Giovanni Pizzi for this!!!). A typical configure command line that can be used to link the mkl BLAS, LAPACK and FFTW is
./configure FC=ifort \ --with-blas="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \ --with-lapack="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \ --with-blacs="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \ --with-scalapack="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \ --with-fftw="/opt/intel/Compiler/11.1/073/mkl/lib/em64t/" \ --with-fftw-lib="-lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
Production runs
FCFLAGS='-O3 -xW -tpp7 -assume bscc -nofor_main' LDFLAGS='-xW' --with-blacs=no ./configure FC=mpif90 Debugging runs
./configure --enable-debug FC=mpif90 CFLAGS='-O0 -g' FCFLAGS='-O0 -tpp7 -C -check noarg_temp_created -w90 -w95 -assume bscc -nofor_main -g' --with-blacs=no GNU/Linux: g95
Debugging runs
./configure FC=g95 FCFLAGS='-O0 -fbackslash -g' CFLAGS='-O0 -g -Dextcus -Dextfus' CC=gcc --with-blacs=no Production runs
./configure FC=g95 FCFLAGS="-O3 -fbackslash -fno-second-underscore" GNU/Linux: gfortran
Debugging runs
./configure --enable-debug --without-mpi FC=gfortran FCFLAGS='-O0 -g -fbounds-check' CFLAGS='-O0 -g -Dextcus -Dextfus' CC=gcc --with-blacs=no GNU/Linux: PGI Fortran
./configure FC=pgf95 GNU/Linux: SUN Fortran
./configure FC=f95 GNU/Linux: Pathscale Fortran
./configure FC=pathf90 PFC=mpif90 FCFLAGS="-fno-second-underscore" UFFLAGS="-fno-second-underscore" GNU/Linux: Open64 Fortran
./configure FC=openf95 FCFLAGS="-fno-second-underscore" UFFLAGS="-fno-second-underscore" GNU/Linux using xlf
Tested on Mare nostrum (ppc64) Production runs
./configure CC=xlc F77=xlf PFC=mpif90 --with-blacs=no with NETCDF support
./configure CC=xlc F77=xlf PFC=mpif90 \
--with-netcdf-include=/gpfs/apps/NETCDF/netcdf-3.6.0_64/include \ --with-netcdf-lib=/gpfs/apps/NETCDF/netcdf-3.6.0_64/lib --with-blacs=no
Magerit (CeSViMa)
Production runs with NetCDF support
./configure PF90=xlf90_r FC=xlf90_r F77=xlf_r CC=xlc_r CPP="cpp -P" \ --with-blas=/gpfs/apps/BLAS/1.0.0/64/lib/libblas.a --with-lapack=/gpfs/apps/LAPACK/3.0/64/liblapack.a \ --with-netcdf-include=/gpfs/apps/NETCDF/3.6.0/64/include --with-netcdf-lib=/gpfs/apps/NETCDF/3.6.0/64/lib \ --with-fftw=/gpfs/apps/FFTW/3.2/64/lib Default
./configure ACML libraries
Production runs
./configure --with-blas=$ACMLPATH/libacml.a --with-lapack=$ACMLPATH/libacml.a FFT in ACML not supported yet MKL libraries
Production runs
export MKLROOT=/applis/intel/mkl export MKLPATH=${MKLROOT}/lib/intel64 export MKLINCLUDE=${MKLROOT}/include export MKLLIBS="-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/intel64/lp64 -llapack -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -Wl,--start-group
${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread"
./configure FC=ifort F77=ifort --with-blas="$MKLLIBS" --with-lapack="$MKLLIBS" use this page to determine the exact library version for your system: Intel MKL Link Line Advisor FFT in MKL are supported through the FFTW interface presents in the latest MKL packages. --with-fftw="${MKLROOT}/interfaces/fftw3xf/" --with-fftw-lib="${MKLROOT}/interfaces/fftw3xf/libfftw3xf_intel.a $MKLLIBS" Copyright ©2008-2017 Andrea Marini