[CP2K-user] [CP2K:18879] Is it feasible to port the inner loop of CDFT calculations to AMD GPU architecture?

[arsalan hashemi]

Hello,

As far as I know, the main bottleneck of the CDFT algorithm is optimizing 
the charge/magnetization constraint(s) using Newton's algorithm with 
backtracking line search. Especially for periodic systems  (or/and the 
model systems that donor-acceptor exceeds some value), this seems to be 
particularly challenging.

*Is it feasible to port the inner loop of CDFT calculations to AMD GPU 
architecture?*


Thanks is advance,
Arsalan

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/9434040b-3b85-423e-a347-23993b474f2an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230601/ea608266/attachment.htm>