[Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

Filippo SPIGA filippo.spiga at quantum-espresso.org
Thu May 12 14:25:32 CEST 2016

On May 12, 2016, at 1:31 PM, Gunnar Palsson <gunnar.karl at gmail.com> wrote:
> Is there a workaround for the error I’m getting?

I can pass you a couple of files to swap. Personally I believe it is just a curiosity exercise and nothing great will come out from it but if you insist it isfine for me :-)

> Also do you know if there is a plan to support the Maxwell architecture in the future?

No, the focus will be supporting QE-GPU on Pascal. Future NVIDIA gaming cards based on Pascal architecture will have a huge single precision perfemance (> 5TFlops per card)  and a decent double precision one as well (~1.4 TFlops). All of this needs to be assessed and tested but it is going to be substantially better than Maxwell-based cards for codes that need double precision.

Check on google about GTC 1080 for more details. I look forward to try it myself!

> I’m thinking whether the performance might be improved by “switching the GPU to TCC mode” as explained in the link below. It seems like TCC mode is supported for QUADRO M5000. http://arrayfire.com/explaining-fp64-performance-on-gpus/

Never experimented with TCC mode. I suspect it is something that is possible to use on GEFORCE and QUADRO products. On TESLA product line double precision performance is sadisfactory per se.

Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://www.quantum-espresso.org ~ skype: filippo.spiga

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