cp2k on supermuc

Massimo Delle Piane massimo.d... at gmail.com
Fri Dec 20 09:32:03 UTC 2013

I am using cp2k on SuperMUC at the moment. If you don't need the most 
recent version, the precompiled cp2k module is quite easy to use. 
Otherwise, I have just asked LRZ to compile me the latest version 
(particularly with the xc functional library that was not included in the 
module version) and they did it in a few hours (actually I had just asked 
for the arch file, but they were very nice and efficient).
However, I have a very strange problem: doing AIMD, and asking in the Load 
Leveler for 24/48 hours, calculations abruptly end without any error at 
some random point after about 10-12 hours. The behavior is completely 
random and unexplainable to me. Do someone have noticed the same problem? 
Or...do someone know what the cause may be (the "sudden death" of the job 
happens long before the time and step limits in in input)? 


On Monday, November 18, 2013 5:59:36 PM UTC+1, c.pignedoli wrote:
> Dear all, 
> did anybody compile and use cp2k (omp version)
> on the supermuc architecture at lrz?
> I am getting completely crazy, after succeeding in compiling...
> the code simply  does not work
> I think I have some personal problem with that machine so,
> in case anybody has a set of tested instructions for the SUPERMUC
> I will follow exactly the suggestions provided and stop doing my attempts.
> Thanks in advance for any help
> Kind regards
> Carlo
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