yambo Documentation

Configuring yambo

yambo has been successfully tested on several common architectures and compilers. If your machine/compiler combination does not appear in the list below, try playing with the options in

./configure --help

and let us know if you are successful!

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 (Universidad del Pais Vasco)

Suggested machine/compiler configuration options

This list is not exhaustive!

IBM AIX and xlf

Tested on SP5 at CINECA.

Default

./configure  F77=f77 CC=cc

Production runs

./configure FCFLAGS='-O3 -q64 -qstrict -qarch=pwr5 -qtune=pwr5
-qmaxmem=-1 -qsuffix=f=f'

To compile, use GNU make:

./gmake yambo

GNU/Linux using ifort 9.0 and mpich

Tested on dafne (Redhat 9.0); anomaly (Fedora Core 3)

Production runs

./configure FC=mpif90
FCFLAGS='-O3 -xW -tpp7 -assume bscc -nofor_main' 
LDFLAGS='-xW' --with-blacs=no

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 using ifc 7.1

Tested on dafne (Redhat 9.0)

Production runs

./configure --enable-debug --without-mpi FC=ifc 
FCFLAGS='-O3 -tpp7 -xW -pc64 -nbs' --with-blacs=no

Debugging runs

./configure --enable-debug --without-mpi FC=ifc  CFLAGS='-O0 -g'
FCFLAGS='-O0 -tpp7 -nbs -g -C -cm' CFLAGS='-O0 -g' --with-blacs=no

GNU/Linux using g95

Untested...

Debugging runs

./configure --enable-debug --without-mpi FC=g95
FCFLAGS='-O0 -fbackslash -g' CFLAGS='-O0 -g -Dextcus -Dextfus' 
CC=gcc --with-blacs=no

GNU/Linux using gfrotran

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 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

CRAY XD1 Linux cluster

Tested on CINECA Cray XD1.

Default

./configure

ACML libraries

Production runs

./configure --with-blas=$ACMLPATH/libacml.a --with-lapack=$ACMLPATH/libacml.a

FFT in ACML not supported yet