[CP2K-user] [CP2K:17418] CI-NEB out of memory

[Hasan Al-Mahayni]

or 64

On Fri, Jul 29, 2022 at 7:26 PM Hasan Al-Mahayni <hasanalmahayni at gmail.com>
wrote:

>
> Oh! Ok i see how the NPROC_REP works now. So I can put This value to 16 of
> there are enough cpus?
>
>
> On Fri, Jul 29, 2022 at 5:54 PM Krack Matthias (PSI) <
> matthias.krack at psi.ch> wrote:
>
>> Hi Hasan
>>
>>
>>
>> Your system is too large to run each of the 5 frames only on one CPU
>> core. Increase NPROC_REP from 1 to a larger value depending on the CPU
>> resources available (e.g. 16 or better more like 64 which requires 5*64=320
>> cores total).
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
>> Hasan Al-Mahayni <hasanalmahayni at gmail.com>
>> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
>> *Date: *Friday, 29 July 2022 at 15:17
>> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
>> *Subject: *Re: [CP2K:17414] CI-NEB out of memory
>>
>>
>>
>> Hello Matthias,
>>
>>
>>
>> Thank you for your reply. I commented out the kpoints, I still get the
>> out of memory error. Do I have to remove something else in my input file
>> other than kpoints?
>>
>>
>>
>>
>>
>> Hasan Al-Mahayni
>>
>>
>>
>>
>>
>> On Fri, Jul 29, 2022 at 9:45 AM Krack Matthias (PSI) <
>> matthias.krack at psi.ch> wrote:
>>
>> Hi Hasan
>>
>>
>>
>> You are running a CI-NEB band calculation with 4x4x1 k points which might
>> explain the large number of output files. I am not sure, if that
>> combination of features has been sufficiently tested or even validated at
>> all, since all NEB test files are Gamma point only runs.
>>
>>
>>
>> Best regards
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
>> Hasan Al-Mahayni <hasanalmahayni at gmail.com>
>> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
>> *Date: *Friday, 29 July 2022 at 01:36
>> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
>> *Subject: *[CP2K:17409] CI-NEB out of memory
>>
>>
>>
>> Hello All,
>>
>>
>>
>> This is the first time I am running BAND calculation for Climbing image
>> NEB. I attach the my input file and my two xyz files. I am getting a huge
>> number of output files (639!). I don't think this is normal but I don't see
>> what I did wrong in my input file. I only requested 5 image replicas. I
>> gave the job a lot of memory/CPUS but it fails after 1 minute telling me
>> its out of memory.  Can someone help me with this?
>>
>>
>>
>>
>>
>> Thanks in advance,
>>
>>
>>
>> Hasan.
>>
>>
>>
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> --
> Hasan Al-Mahayni
>
-- 
Hasan Al-Mahayni

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