[Q-e-developers] Questions About Optimization and Parallelism of Quantum Espresso

[Sérgio Caldas]

Hi!

I'm Sérgio Caldas, an MSc student in Informatics Engineering at University of Minho, Braga, Portugal. The key area of specialisation during my master courses were on parallel computing, with a strong focus on efficient & performance engineering on heterogeneous systems. For my master thesis the theme applies these competences to computational physics, where I’m supposed to help a senior physics researcher to tune his work on the determination of electronic and optical properties of materials, using Quantum Espresso tool in our departamental cluster. This cluster has nodes with several generations of dual multicore Xeons and some nodes with Xeon Phi (both KNC and KNL) and GPUs (both Fermi and Kepler, and soon Pascal). 

I have some queries on the QE, namely how far QE development has reached in these areas (vectorisation, data/task parallelism on both shared/distributed memory, data locality). 

For example:
 - QE is already exploring vector operations (AVX/AVX-2 or AVX-512)?
 - the tool is ready for multicore / many-core devices?
 - how is the scheduling between multicore-devices and the accelerator  devices, such that both type of devices are simultaneously used?
 - for distributed memory, the tool is already taking advantage of low-latency interconnection topologies, such as Myrinet or Infiniband?
 - how can I have access to beta versions where this advanced capabilities are being explored?
 - do you have suggestions of areas that still need to be improved, so that I can address those areas and improve both the quality of my work and the overall QE performance?

I would also be grateful if you could suggest documentation (preferably papers) to get some of these answers or any other documentation to complement my knowledge on QE.

Thanking you in advance, yours sincerely
Sergio Caldas
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