[QE-developers] GPU

[Filippo S]

For servers, consider A100. There are various options, 40 GByte PCIe or 80 GByte PCIe or HGX 4-ways or HGX 8-ways or DGX A100 (turnkey solution). 

For workstations, the only powerful capable FP64 card that is active cooled is Quadro GV100 32 GByte. It is based on the Volta architecture which is fine for QE but it is not the very latest released (Ampere).

If you have budget, have a look at NVIDIA DGX Station.

Consider doing a full evaluation by applying to PRACE resources (VEGA early access: https://prace-ri.eu/hpc-access/eurohpc-access/eurohpc-ju-benchmark-and-development-access-calls/) or by using the cloud.

HTH

—
Filippo SPIGA
* Sent from my iPhone *

On 6 Sep 2021, at 06:45, Mihaly Purgel <mihaly.purgel at rimpido.com> wrote:
> Dear Developers,
> 
>  
> 
> I am an SAP ESH consultant of rimpido GmbH, however, for 12 years I had been working in the academic field, and made computations mainly by Gaussian.
> 
> I was looking for GPL software and started testing the Quantum Espresso. I found that our/my previous results performed by Gaussian had good agreement with the test calculations by QE.
> 
> It made me enthusiastic to learn more about this software.
> 
> Recently I was interested in substances causing environmental problems such as glyphosate: https://pubs.rsc.org/en/content/articlelanding/2021/EM/D1EM00100K
> 
> We would like to carry out calculations by QE, and therefore we plan to buy a Linux server. (I have just tested the software under Windows.)
> 
> Would be useful to buy/use GPU for calculations by QE?
> 
>  
> 
> Best regards,
> 
> Mihály Purgel
> 
> https://m2.mtmt.hu//api/report/777626/actions/list?field=2&format=html
> 
> 
> 
>  	
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