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
Leonardo @ CINECA
To do ..
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