[CP2K-user] [CP2K:17337] Re: Operating system error: Cannot allocate memory Allocation would exceed memory limit

[Matt Watkins]

👍

On Wednesday, 20 July 2022 at 10:34:22 UTC+1 wangch... at gmail.com wrote:

> Dear Mat,
>
> Thank you so much for the reply. 
>
> I tried a lot but none of them works. So I re-compiled cp2k and now it 
> looks fine ~
>
> Restart and recompile are the most useful strategies, lol ~
>
> Best
> Jessie
>
> On Tuesday, July 19, 2022 at 7:20:38 PM UTC+8 mattwa... at gmail.com wrote:
>
>> Hello,
>> 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.
>> Matt
>>
>> 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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