[CP2K-user] [CP2K:17331] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit

Jessie wang wangchuyan123 at gmail.com
Tue Jul 19 11:02:08 UTC 2022

Another failed apears~

[image: QQ20220719-190139 at 2x.png]
On Tuesday, July 19, 2022 at 6:24:21 PM UTC+8 Jessie wang wrote:

> 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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