[CP2K-user] [CP2K:21055] Use libint2 compiled with explicit SIMD instructions?

Ralf Frischmann ralf.p.frischmann at gmail.com
Fri Jan 17 05:15:08 UTC 2025


Dear all,

I was wondering whether CP2K is already able to support the libint2 library 
compiled with explicit SIMD acceleration (AVX, SSE: see e.g. libint2 wiki), 
and if not, whether there are plans already to allow for this potential 
performance-enhancing feature in a future CP2K release?  Thanks!

Regards,

Ralf

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