[CP2K-user] [CP2K:19654] MPI err

[Zhaoyu Tang]

Dear Augustin,
Thank you very much for your suggestion. After I added the missing 
parameters of these three parts, the calculation was finally submitted 
successfully.

在2023年12月12日星期二 UTC+8 20:52:11<Augustin Bussy> 写道：

> Hi,
>
> you should check your CP2K output file, it generally indicates what is 
> wrong in your input.
>
> In this case, there are multiples things:
>
>    1. You did not end the &FORCE_EVAL input section. Add &END FORCE_EVAL 
>    before &MOTION
>    2. You did not include a &KIND section for the Cu element
>    
>        3) You have an odd number of electrons, therefore you need to run 
> with the LSD keyword
>
> Best,
> Augustin
> ------------------------------
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Zhaoyu Tang <tangzh... at 163.com>
> *Sent:* Tuesday, December 12, 2023 1:33 PM
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:19651] MPI err 
>  
> Dear everyone, when I submitted the HESA.inp file, the calculation ended 
> very quickly with the following error "[image: 1702384308046.png]". 
> However, when I run the.inp file provided by someone else, cp2k works fine. 
> However, I can't find the error in my inp file, can you help me find it? 
> Thank you! 
>
> -- 
> 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+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/9e43800f-8b06-4ccb-88db-36f34ae72280n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/9e43800f-8b06-4ccb-88db-36f34ae72280n%40googlegroups.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 on the web visit https://groups.google.com/d/msgid/cp2k/674aad4c-6823-4011-8225-926b2820941dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231212/8faa4481/attachment.htm>