[QE-users] [QE-GPU] Disable GPU acceleration for some calculations

[Lorenzo Paulatto]

Having two binaries is slightly less annoying if you use the cmake build system
https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system (https://link.getmailspring.com/link/49889BCF-BAF9-46A0-A827-A3635D3776D6@getmailspring.com/0?redirect=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fwikis%2FDevelopers%2FCMake-build-system&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
as they can easily share the same source code directory
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/49889BCF-BAF9-46A0-A827-A3635D3776D6@getmailspring.com/1?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/49889BCF-BAF9-46A0-A827-A3635D3776D6@getmailspring.com/2?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
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On Nov 28 2021, at 3:20 pm, Oliver Generalao <oliver.b.generalao at gmail.com> wrote:
> Hi,
> Just to share.
> I had a similar situation years ago (2016-2017) where I had to do benchmarking with and without a GPU. I had to compile two versions of PWsfc, pw.x and pw-gpu.x. I am not sure if they had changed a lot since then.
>
>
> On Sun, Nov 28, 2021 at 10:10 PM Anson Thomas <thomasanson53 at gmail.com (mailto:thomasanson53 at gmail.com)> wrote:
> > Dear QE experts,
> >
> > I have installed QE 6.8 with GPU acceleration (Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64, Processor: Intel Xeon Gold 5120 CPU 2.20 GHz (2 Processor) RAM: 96 GB Graphics Card: NVIDIA Quadro P5000 (16 GB)).
> > For some pw.x calculations, however, I desire to not use the GPU acceleration. Is there a way (some command-line option, or adding lines to bashrc or some other way) to not use GPU acceleration for a particular calculation without recompiling QE?
> >
> > --
> > Anson Thomas
> > M.Sc. Chemistry, IIT Roorkee
> >
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