[QE-users] QE-GPU

[Fabrizio Ferrari Ruffino]

Hello,
the AMD accelerated version of QE is indeed available here: https://gitlab.com/QEF/q-e/-/tree/develop_omp5?ref_type=heads
A few notes:

  *
The eigensolver, at the moment, is still on CPU as long as some other parts due to some compilation issues, therefore do not expect the same overall performance you get on Nvidia machines. We are now checking the latest 6.3 release of the rocm library which should provide an efficient accelerated eigensolver.
  *
We have developed this version on the LUMI supercomputer with Cray cce15 compiler and MI250X cards. Here are the instructions to compile and launch there (which you can adapt to your machine): https://gitlab.com/QEF/q-e/-/wikis/Support/Build-cray-gpu
  *
the latest Cray compiler on LUMI, cce17, has some issues, which prevented us to guarantee the correct functioning of QE with that (fully tested with cce15 only). I do not know how cce17 would work on your machine (with a newer architecture).
  *
work is in progress to test QE with the next version of Cray compiler.

Best,
Fabrizio

CNR-IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Holger Euchner <holger.euchner at uni-tuebingen.de>
Sent: Wednesday, April 30, 2025 3:29 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] QE-GPU

Dear all,

I was wondering if a version of QE is available that runs on AMD GPUs.
To be precise I would like to install it on a HPE Cray EX4000 system
with AMD Instinct MI300A APU (Accelerated Processing Unit).

Kind regards,

Holger

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