CP2K compiler support [Intel OneAPI]

[Ji Woong Yu]

Dear CP2K users,

I've been looking into the compiler support for CP2K and noticed that Intel OneAPI is listed as unsupported due to incomplete Fortran standards support, as explained in https://www.cp2k.org/dev:compiler_support. However, while browsing through various threads, I've come across many CP2K users who seem to be using Intel OneAPI successfully.

(1) Since CP2K interfaces with many other packages, are the users in these threads compiling those programs with OneAPI while using a different supported compiler for CP2K itself?

(2) Or is it possible that the information on the page I'm referring to is somewhat outdated?

Can someone explain the current state of compiler support for CP2K? Any insights or clarifications you can provide would be helpful.

Thank you in advance,

Ji Woong, Yu

[Krack Matthias]

Hi

 

You can build CP2K with Intel OneAPI using the classic Intel Fortran compiler ifort. The unsupported tag in the table refers to the new Fortran compiler ifx. Currently, the CP2K toolchain automatically selects the compilers icx and ifort for the build with Intel OneAPI.

 

Best

 

Matthias

 

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[Ji Woong Yu]

Dear Matthias,

Thank you for the clarification.

Best Regards,

Ji Woong

2024년 6월 12일 수요일 오전 2시 35분 57초 UTC+9에 Krack Matthias님이 작성: