[CP2K-user] [CP2K:17504] CI-NEB out of memory

[Krack Matthias (PSI)]

There might be other things which could interfere, e.g. the frames are aligned<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html#list_ALIGN_FRAMES> at the beginning by default. You have to check/compare the detailed outputs of the runs, if the energies do not agree.

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 23:33
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17503] CI-NEB out of memory

Well if I Specify the last image and it is not getting optimized during NEB I don't see how they would not converge to the same state?

Hasan Al-Mahayni


On Tue, Aug 16, 2022 at 7:16 PM Krack Matthias (PSI) <matthias.krack at psi.ch<mailto: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<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Hasan Al-Mahayni <hasanalmahayni at gmail.com<mailto:hasanalmahayni at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Tuesday, 16 August 2022 at 00:07
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto: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.

[cid:image001.png at 01D8B21F.1D702A10]

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<mailto: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<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Hasan Al-Mahayni <hasanalmahayni at gmail.com<mailto:hasanalmahayni at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Friday, 29 July 2022 at 15:17
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto: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<mailto: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<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Hasan Al-Mahayni <hasanalmahayni at gmail.com<mailto:hasanalmahayni at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Friday, 29 July 2022 at 01:36
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto: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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