cp2k on supermuc
Massimo Delle Piane
massimo.d... at gmail.com
Fri Dec 20 10:32:03 CET 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
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