Yambo 4.0.0 devel source released

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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Yambo 4.0.0 devel source released

Postby andrea marini » Fri Apr 10, 2015 9:35 am

The Yambo Team is proud to announce the release of the new devel version of yambo! This version implements huge improvements of the parallel environment over the current stable source.

Check the download page for more informations about how to get the latest devel version.

Starting from this version Yambo implements a massive parallelization scheme based on a pyramidal organization of CPU's among many different levels.

See here for more informations and check the new tutorial to have a first practical introduction to the new code functionalities.

This version is in devel status. This means that, in the next months, we will fix all possible bugs and mis-functionalities reported by the users. When the new source will be stable enough it will made the new stable version.

Compared to the stable version the new yambo devel release includes many changes, bug fixes and new structures. From a deep point of view the old source has been revolutionized.

Yambo 4.0.0 now can be linked to a wealth of external libraries. Several common and/or vendor specific FFT libraries are now supported. In addition the standard NETCDF, libxc, ETSF-IO and IOTK libraries can be downloaded, configured and installed during the configuration process using the very same compilation flags used for Yambo.

The new parallel structure is based on a brand new MPI+OPENMP environment. This has imposed several deep changes of the code structure. These changes now allow Yambo to implement:

-an efficient workload distribution, up to thousands of cores.
-an efficient memory distribution
-a controllable I/O that can be even reduced to no databases written (except the output files) and only a minimal reading of the wave-functions (via a buffering system)


This ia BETA release that really represents a major change in the Yambo source.

So it is not still stable and for production runs. You can use it but check carefully the results and not before having done the parallel tutorial.

This new version of yambo CANNOT be run simply using "mpirun -np N".

The CPU's must be carefully distributed by the user trough specific fields in the input file.

This new Yambo is a powerful tool but, for this reason, it requires much more care!

The SVN repository is the HIGHLY suggested way to get the code. We will also release new static (zip, tarball) distributions but not as frequently as the svn commmits.

Istituto di Struttura della Materia, CNR, (Italy)
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andrea marini
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