[CP2K-user] [CP2K:16202] Re: memory leak

[Daria]

Hi Matt,
Thank you. It is for sure a memory leak. The calculation starts using 500Mb 
and reaches 128Gb after 12h. Also, the same calculation doesn't have this 
issue on other machines using the same number of cores.
I will try to with the GNU compiler.
Thank you for the help

Best,

Daria


Il giorno lunedì 8 novembre 2021 alle 12:58:15 UTC+1 Matt D ha scritto:

> Hi Daria,
>
> I've recently encountered this problem elsewhere. The fix in this case was 
> to recompile with OpenMPI using a GNU compiler rather than IntelMPI and an 
> intel compiler. 
>
> I'm not 100% sure about the technical details as this was done by the 
> support services but it seemed to work. They also used the leak sanitizer 
> tool to test things and this can be found in the cp2k documentation. 
>
> Finally I'd check whether it is a leak or simply a high memory requirement 
> job. If it's the former, using the above fix worked for us. However with 
> the latter, the memory consumption with job time should plateau rather than 
> be constantly increasing. You can check to see by first using only a few 
> processors per node to increase the maximum memory capacity and allowing 
> jobs to run for at least a few minutes. If you then set a short WALLTIME in 
> cp2k of just a few minutes, it should then terminate properly and tell you 
> the maximum memory consumption at the end. If you systematically increase 
> the WALLTIME you can then evaluate how the max memory changes with 
> WALLTIME. If it is constantly increasing then it is a leak, if not using 
> less cores per node is the best solution.
>
> Best wishes,
> Matt
>
> On Friday, 5 November 2021 at 13:51:35 UTC Daria wrote:
>
>> Dear all,
>>
>> I’m trying to run cp2k on the new Dutch supercomputer Snellius. However I 
>> experience huge memory leaks.
>>
>> The code has been compiled with Easybuild
>>
>>
>> https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/c/CP2K/CP2K-8.2-foss-2021a.eb
>>
>> Does anyone have suggestions on what I could try to fix the problem?
>>
>> Thank you
>>
>> Daria
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a57e8518-153f-4331-9ff6-149f9d1a243en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211110/f32e2427/attachment.htm>