[CP2K:947] MD timings
teodor... at gmail.com
Tue Apr 15 10:55:55 UTC 2008
On 15 Apr 2008, at 12:51, Anthony Reilly wrote:
> Hi all,
> I am testing a setup for an NVT simulation of a reasonably large
> system (768 atoms C H O) and was just wondering where the total time
> for the MD step comes from as its quite a bit bigger than the OT DIIS
> times put together. Just wanted to be sure this is normal. I am
You have to keep into account also the time needed to evaluate forces..
> running this with 32 processors on a Altix 4700 (4Gb ram per
> processor). The CP2K version is from 17th of March (its compiled
> [using intel compilers] by a sys admin so I can't update at will). I
> can put up the full output in a .tar.gz if you want. I intend to add a
> vdw correction (DFT + D) to this input but thought I get the QS bit
> right first!
Have a look at the previous posts for that.. this topic has been
already discussed few times..
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