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? <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 2, 2021 at 4:34:39 AM UTC-7 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Nicholas Winner" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/33345f64-fa80-4706-ae3b-2a3384cb9e84n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/33345f64-fa80-4706-ae3b-2a3384cb9e84n%2540googlegroups.com&source=gmail&ust=1622738519420000&usg=AFQjCNHMuzcZAj1lUWA9kksLGSx0Tj2caw">https://groups.google.com/d/msgid/cp2k/33345f64-fa80-4706-ae3b-2a3384cb9e84n%40googlegroups.com</a>. </blockquote></div>