[Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups
gunnar.karl at gmail.com
Thu May 12 13:31:35 CEST 2016
Thank you very much for the quick and informative reply.
It seems that I’m out of luck then. However I would still be interested in testing the double precision capabilities of the two cards with QE-GPU if possible. Is there a workaround for the error I’m getting? Also do you know if there is a plan to support the Maxwell architecture in the future? 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.
> On 12 May 2016, at 03:36, Dae Kwang Jun <jdaekwang at gmail.com> wrote:
> Hello Gunnar,
> On May 11, 2016, at 4:15 PM, Gunnar Palsson <gunnar.karl at gmail.com> wrote:
>> My question is: Is there a way to compile QE-GPU with the Maxwell architecture and if so how? I read on the forum that unfortunately the Maxwell architecture does not do double precision very well.
> Maxell is not supported, you can force the compilation but as you pointed already in your email double precision is going to be bad.
>> Is it a prohibitive loss of precision if one restricts the calculations to single precision?
> Well... for the GPU implementation you simply cannot switch precision on-demand. QE-GPU reflects the QE implementation, if the original code si double precision than the GPU code is double precision. QE is all double precision so the switch cannot be done.
> I cannot comment on what it is going to happen if you switch everywhere from double to single (for some part it may work, for other may not), domain experts in the physics can give a proper answer to this. from an implementation point of you, again, cannot be done.
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://www.quantum-espresso.org ~ skype: filippo.spiga
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