[CP2K-user] [CP2K:17535] CI-NEB out of memory

[Hasan Al-Mahayni]

Sorry for the many messages,

but any idea on my point 2) above ^?

Hasan Al-Mahayni


On Tue, Aug 16, 2022 at 7:16 PM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Hi Hasan
>
>
>
> Did you make sure that your runs, GEO_OPT and NEB., converged to the same
> state?
>
>
>
> Best
>
>
>
> 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: *Tuesday, 16 August 2022 at 00:07
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:17489] CI-NEB out of memory
>
>
>
> Hello Matthias,
>
>
>
> I would like to first thank you as my NEB is now working. I have two small
> questions now that I am running it :)
>
>
>
> 1) The energies of my first and last image (my inputs) are different in
> the NEB simulation than my previous normal GEO_OPT simulations. How do
> people usually deal with that? Do they consider only energy differences of
> the NEB simulation? Because my thermodynamic energy difference between
> initial and final state is 0.18eV while in NEB it is 0.43 eV!
>
>
>
> 2) One of my NEB simulations ran for 24 hours at 512 cpus and it doesn't
> seem to add any iterations to my overall RESULTS file. This does not happen
> to my other NEB simulations... So I am wondering how I can figure out if it
> is stuck or just taking a long time (which I doubt). For this question I
> attach the xyz files, input file and a screenshot of the end of the output
> file after 24 hours.
>
>
>
>
>
> I deeply appreciate your help!
>
>
> Hasan Al-Mahayni
>
>
>
>
>
> On Fri, Jul 29, 2022 at 7:54 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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