From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sat Mar 29 2014 - 02:29:12 CDT
On Tue, May 10, 2011 at 4:29 PM, Massimiliano Porrini
> *> Dear Axel, *
> *> *
> *> Thanks for the useful reply. *
> *> *
> *> Only one clarification: *
> *> *
> *> Your word "mess" was referred only to the hybrid (gpu/cpu) simulation *
> *> or also to the REMD across multiple GPUs ? *
> *> I mean, is REMD across GPUs easily doable? *
> i don't know. as far as i know, the NAMD implementation
> is entirely based on Tcl script code using a socket interface.
> that is an elegant way of implementing REMD without having
> the rewrite the executable. i did something similar a while ago
> in python using pypar and HOOMD and it was fun to see it
> work, but somehow a bit unsatisfactory.
> i know of other codes that have such features and other
> multi-replica method implemented on a lower level and
> they appear to me more elegant to use. that may be
> the price to pay.
translated into the present, we found it difficult to run t-remd across
cpu/gpus with either namd2.9 or namd2.10 (remd hard cored into the latter).
For example, on IBM DX360M3. Difficult, means that it failed in our hands.
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:38 CST