[CP2K-user] [CP2K:17330] Operating system error: Cannot allocate memory Allocation would exceed memory limit

[Jessie wang]

Dear All,

I am performing a geometry optimization of a Au cluster by 1 node, 96 core, 
 using PBE and DZVP-MOLOPT-SR-GTH. I think this should be a simple process, 
but it went wrong. 

At the beginning it went well and each SCF step took 7~8s and SCF converged 
very fast. But after 1-2 hours it became very slow, each SCF step took 
several hundred seconds and the 3000s. And finally it went down. I tried it 
several times until I noticed that the memory occupied by cp2k was 
increasing linearly, i.e. it never released the memory. 

I tried cp2k9.1 and cp2k8.3, all went wrong.I’m really confused and don’t 
know what to do.

I am really appreaciate it if you can help me with this problem.


Best,

Jessie

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