Memory Consumption of AIMD Calculations

Matt W mattwa... at
Thu Aug 17 14:06:50 UTC 2017


I think something must be wrong with your installation. That job should 
only need ~1 GB of RAM (total across cores) to run.


On Thursday, August 17, 2017 at 1:49:22 PM UTC+1, Ozan Dernek wrote:
> Dear All,
> I am a beginner level cp2k user. To learn the software, I am reproducing 
> the calculations given in the exercises section of the website, and my 
> question is about one of the ab initio MD examples. (the input and .xyz 
> files are attached to this mail.)
> When I run the input on 4 cores, the system is giving memory error and 
> does not even start the run. In the system I am using, each node has 28 
> cores ( Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz ) and 128 GB RAM, which 
> is shared by the 28 cores. I know the system is small, but I want to test 
> the capability of my system.
> So, I have two questions concerning this problem: 
> 1. What are the biggest memory consuming cards/parameters in this 
> calculation ?
> 2. Are there are any tricks/ways to reduce the memory consumption  ?
> Thank you in advance, 
> Ozan Dernek
> PhD Student
> Physics Department
> Middle East Technical University
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