[CP2K-user] [CP2K:21708] Fwd: Need help regarding cp2k

[Jürg Hutter]

Hi

then try with a (much) smaller test system and work you way up to your actual system.
Maybe this way you can see which part of the input/system causes the problem.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kaustubh Pathak <kaustubhpathak936 at gmail.com>
Sent: Wednesday, July 30, 2025 10:34 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:21707] Fwd: Need help regarding cp2k

I have to perform structural optimization of the system. I am not able to figure out why the output is too large because I can't open it to view what iterations it is performing.

On Wed, 30 Jul 2025, 13:59 朱雀, <wanghong.id at gmail.com<mailto:wanghong.id at gmail.com>> wrote:

Okay, then you can tell me if you want to calculate whether it is a structural optimization or a single-point energy calculation, and I will write the inp file for you, and also please provide the structural file cif or other

Kaustubh Pathak <kaustubhpathak936 at gmail.com<mailto:kaustubhpathak936 at gmail.com>> 于2025年7月30日周三 16:24写道：

The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.

On Wed, 30 Jul 2025, 13:49 朱雀, <wanghong.id at gmail.com<mailto:wanghong.id at gmail.com>> wrote:

Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.

Kaustubh Pathak <kaustubhpathak936 at gmail.com<mailto:kaustubhpathak936 at gmail.com>> 于2025年7月30日周三 01:40写道：
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.

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