[CP2K-user] [CP2K:17416] CI-NEB out of memory

[Krack Matthias (PSI)]

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<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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