[CP2K-user] [CP2K:15495] Plans for GPU support for libint/hfx operations?

Nicholas Winner nwi... at berkeley.edu
Wed Jun 2 16:42:40 UTC 2021

Thanks a lot Jurg, makes sense. RI-HFX seems like a great way to go. 
Looking at the source, it seems like RI-HFX is mostly implemented, its just 
the forces that need to be implemented. Is that right?

On Wednesday, June 2, 2021 at 4:34:39 AM UTC-7 jgh wrote:

> Hi
> there are some preliminary plans to port the HFX integral to
> Fock matrix and gradient routines to GPUs. For the integral routines
> (libint or another equivalent library) we are hoping that some other
> project will contribute.
> Another route is the RI-HFX code. It is not yet in production mode,
> but would bring GPU acceleration to HFX. It moves computation from
> basic integrals to tensor contractions. This also should reduce
> memory requirements and improve parallelization. Through the
> usage of the DBCSR tensor library, we get GPU acceleration. 
> best regards
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Nicholas Winner" 
> Sent by: c... at googlegroups.com
> Date: 06/02/2021 12:29AM
> Subject: [CP2K:15495] Plans for GPU support for libint/hfx operations?
> I was wondering if the devs have plans for pushing the expensive HFX 
> integrals/derivatives onto GPUs in the near future? There has been lots of 
> recent discussion about GPUs that I have seen, and now DBSCR, CP2K+ELPA for 
> diagonalization, and grid collocate/integrate are are GPU compatible, but 
> the big one would be hfx (for myself at least).
> Are there plans for this, are their practical issues with implementing it 
> beyond finding the time to write the modules?
> Just curious, thanks.
> -Nick 
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