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

Tiziano Müller tiziano... at chem.uzh.ch
Fri Oct 9 08:09:15 UTC 2020

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:


.. 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,

[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
tiziano... at chem.uzh.ch

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