[CP2K-user] [CP2K:14016] Installation issues with PGI (Nvidia) compiler

[Conrad Hillairet]

Hi Tiziano,

  Thank you for your answer. 
  The compilation of the small test indeed fails with the PGI compiler 
20.9. And it gives me the exact same error that I obtained when trying to 
compile CP2K directly. So I will not continue in this direction. 

Best regards,
Conrad. 

On Friday, October 9, 2020 at 10:09:26 AM UTC+2 tiz... at chem.uzh.ch 
wrote:

> Hi Conrad,
>
> On 10/9/20 9:33 AM, Conrad Hillairet wrote:
> > 
> > Good morning,
> > 
> >   I am facing some issues at compile time with the PGI compiler 20.9. I 
> > have a general question : is it possible to use the PGI compiler to 
> > compile CP2K ?
>
> I don't know about PGI 20.9, the last one I tested was 20.4: here F95(!) 
> support was still broken/incomplete.
>
> Try to build the following:
>
>
> https://github.com/cp2k/dbcsr/blob/develop/cmake/compiler-tests/f95-reshape-order-allocatable.f90
>
> .. or run CMake for DBCSR and it will tell you directly:
>
> git clone https://github.com/cp2k/dbcsr.git
> mkdir dbcsr.build
> cd dbcsr.build
> CC=pgcc CXX=pgc++ FC=pgfortran cmake -DUSE_MPI=OFF ../dbcsr
>
> If that succeeds but compilation fails later on, I will test again and 
> see whether I can come up with another test case.
>
> > From the CP2K webpage dedicated to compiler support I get 
> > the feeling that GNU and Intel are usually the common choice (on x86) 
> > but it is still unclear to me whether it should compile with PGI and 
> > which compiler is usually recommended.
>
> GNU and Intel (check versions on [1]) should work fine on x86, you can 
> also look at the dashboard [2] to check for system+compiler combinations.
>
> No, PGI is not yet supported. If you have a contact at PGI/NVIDIA, 
> please also report the issues directly with them.
>
> Best regards,
> Tiziano
>
> [1] https://www.cp2k.org/dev:compiler_support
> [2] https://dashboard.cp2k.org/
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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