[CP2K-user] [CP2K:21709] Fwd: Need help regarding cp2k

[朱雀]

Okay, please give me your structure file so I can write your input file.

Jürg Hutter <hutter at chem.uzh.ch> 于 2025年7月30日周三 16:39写道：

> 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.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com
> <
> https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/ZR0P278MB07593D8675B1D2A4B801BDAD9F24A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvM6jBu4eS_-fwvawpgkH_9UcDOvS8xNcDXgXFF3n6i7Q%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250730/6e87d35d/attachment-0001.htm>