Memory Consumption of AIMD Calculations

Ozan Dernek ozand... at
Thu Aug 17 12:49:22 UTC 2017

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.inp
Type: chemical/x-gamess-input
Size: 2983 bytes
Desc: not available
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Type: chemical/x-xyz
Size: 12538 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list