cp2k on supermuc

Matthias Krack matthia... at psi.ch
Fri Dec 20 17:00:55 UTC 2013


you may add the keyword TRACE in the &GLOBAL section which will print 
information about the memory usage of the run. In this way you will be able 
to check if your job is possibly running out of memory which could be a 
reason for such a "sudden death".


Am Freitag, 20. Dezember 2013 10:32:03 UTC+1 schrieb Massimo Delle Piane:
> Hi,
> 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)? 
> Massimo
> 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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