[CP2K-user] [CP2K:17332] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit

Matt Watkins mattwatkinsuk at gmail.com
Tue Jul 19 11:20:38 UTC 2022

without full setup we can't completely reproduce your problem.
The slowdown sounds like a memory leak - this is unlikely to come from CP2K 
itself as it is pretty well tested for such calculations. 
The later message suggests that your MPI setup might be causing the 
problem. Do you have different MPI environments on your cluster you could 
try or are there FAQs with common problems that might suggest a solution?
You could try just running without MPI using a cp2k.ssmp executable and see 
if the memory problem went away.
Without full details probably can't say anything else. I'd suggest talking 
to your cluster support and see if they can suggest something.

On Tuesday, 19 July 2022 at 12:02:08 UTC+1 wangch... at gmail.com wrote:

> 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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