[CP2K:6426] MD NVT run cost more time after running about 200 steps

Krack, Matthias matthia... at psi.ch
Tue Apr 28 15:11:52 UTC 2015


such a behaviour can be observed for instance when another job starts to 
use the same resources (e.g. same compute node) as your job. An 
overcommitment of resources usually results in such delays. Thus I would 
firstly check, if the computational resources you requested are 
exclusively used by your job.


On 28/04/15 16:54, jumin... at gmail.com wrote:
> Dear cp2k users and developers,
>          I run MD with NVT by cp2k. However, after run about hundreds 
> steps, it cost more time by every electronic steps. Anyone have the 
> similar problem. I attach my input and output files.
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Paul Scherrer Institute
Dr. Matthias Krack

Nuclear Energy and Safety (NES)
Laboratory for Reactor Physics and Systems Behaviour (LRS)
5232 Villigen PSI

Phone: +41 56 310 5856
FAX:   +41 56 310 2327
Email: matthia... at psi.ch
WWW:   www.psi.ch

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