My Community

Dear Experts,

I am new to VASP and am seeking advice on which compiler to use to achieve
the best performance from the VASP code (version 6.4.3) on an HPC system
with nodes equipped with AMD Epyc Milan 7663 processors. I understand that
the choice of compiler can significantly impact performance, and I want to
optimize my setup as much as possible.
Does anyone have experience with this specific hardware and could suggest
which compilers to use?
Specifically, I am interested in:
1. The versions of compilers that you have found to be the most performant
2. Recommendations on mathematical libraries that integrate well with the
suggested compilers
3. Any specific optimization flags that have yielded good results

Any suggestions based on your experience would be greatly appreciated.

Thank you in advance for your support!

Best regards,
Francesca

Dear Francesca,

Here are a few links that might be helpful to get started (besides the choice of makefile.include wiki/index.php/Makefile.include):
- https://www.amd.com/en/developer/zen-so ... /vasp.html
- https://www.amd.com/en/developer/aocc.html
- https://www.amd.com/en/developer/aocl.html

I am not sure I can give any more specific recommendations here. Maybe other users of this architecture could provide more details, I will move this to from-users sections this forum.

Sudarshan