[CP2K-user] [CP2K:17414] CI-NEB out of memory

[Hasan Al-Mahayni]

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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