yambo Documentation

Configuring yambo

yambo has been successfully tested on several common architectures and compilers. The first thing to try is:

./configure

If configure does not find specific libraries, try playing with the options described in

./configure --help

Useful configuration options

Here are some of the most commonly used configuration flags, for users and/or developers:

Enable quick compiling of core code and projects
```
./configure --enable-debug
```
Turn off parallel environment
```
./configure --without-mpi
```
Turn off linking to NetCDF libraries
```
./configure --with-netcdf=no
```
Turn off linking to BLACS
```
./configure --with-blacs=no
```

Preinstalled Yambo

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.

Suggested machine/compiler configuration options

If the simple ./configure command is not successful, you might have to tweak the options yourself a little to set it up. 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.

IBM AIX and xlf

Tested on SP6 at 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

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="${MKLROO}/interfaces/fftw3xf/" 
--with-fftw-lib="${MKLROOT}/interfaces/fftw3xf/libfftw3xf_intel.a $MKLLIBS"