Hello,
As I understand it, ABINIT comes with its own internal LAPACK and BLAS libraries. Recently I have learned about parallel versions of LAPACK (ScaLAPACK), BLAS (PBLAS) and parallel-netcdf. My question is: does ABINIT have any support for these, and if yes, how should I connect them? Also, would this type of parallelism have any benefits beyond k-point/band parallelism?
Thanks
-Mamikon
Parallel External Libraries
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
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Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit 8 builds.
For a video explanation on how to build Abinit 7.x for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green V-like button on its upper-right corner to accept it.
Re: Parallel External Libraries
All related options can be found in the output of "./configure --help". You might want to look in particular at --with-linalg-* and --with-scalapack-* options. More details can also be found in ~abinit/doc/config/build-config.ac.
Abinit does not support NetCDF 4 yet, but this is planned for next year.
The benefits you may get from these libraries will not be systematic. They will depend on your systems and the kind of calculations you want to perform.
Abinit does not support NetCDF 4 yet, but this is planned for next year.
The benefits you may get from these libraries will not be systematic. They will depend on your systems and the kind of calculations you want to perform.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain
Simune Atomistics
Donostia-San Sebastián, Spain