[QE-users] Help on QE + GPU + OpenMP compilation

[Giovanni Cantele]

With Paolo’s environmental variables, combined with Pietro’s suggestion --with-cuda=yes --enable-cuda-env-check=no (even though I cannot understand why the CUDA environment check fails if the CUDA libraries are there) everything works fine! I’m able to run the development version on GPUs, and see the related message in the output file, together with that associated with threads.

I thank all of you for your valuable support!

Giovanni
 

> On 16 Apr 2021, at 11:33, Sergey Lisenkov <proffess at yandex.ru> wrote:
> 
>  
>  
> 15.04.2021, 15:45, "Paolo Giannozzi" <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>>:
> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> wrote:
>  
> I’m trying to compile the latest QE version
>  
> "latest stable" or "latest development"? GPU support is work in progress (or maybe "in regress"): don't count on the stable version to support the latest compiler.
>  
> I can tell you for sure that with a correct nvidia hpc_sdk 21.3 installation + all needed environment variables defined + all needed configure options (+ MKL libraries: I don't trust too much blas and lapack from the nvidia compiler) the latest development version compiles and works.
> blas from nvidia compiler is actually OpenBLAS now, and scalapack is distributed as well. On Power9, for example,  there are not much choice - no MKL, of course,  ESSL is missing some lapack functions needed for QE, plus FFT from ESSL library (-D__LINUX_ESSL) crashes on several runs, while FFTW works.
>  
> Sergey
>  
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>  
> ,
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