MPI err

[Zhaoyu Tang]

Dear everyone, when I submitted the HESA.inp file, the calculation ended very quickly with the following error "". 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!

[Augustin Bussy]

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...@googlegroups.com <cp...@googlegroups.com> on behalf of Zhaoyu Tang <tangzh...@163.com>
Sent: Tuesday, December 12, 2023 1:33 PM
To: cp2k <cp...@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 "". 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!

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[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.