[CP2K-user] [CP2K:19831] revPBE0 stuck on the force calculation

[yl z]

Thank you for your instruction. I have switched to another nodes with large 
memory. I can get the force.

Best,
Yaolong

在2024年1月26日星期五 UTC-7 02:22:28<Jürg Hutter> 写道：

> Hi
> any updates on this problem? From your input and output I would
> expect the forces to be about 4x more expensive than your first SCF
> step, i.e about 1400 seconds.
> If the job stalled longer, I would suggest to investigate possible memory 
> issues.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of yl z <
> yzol... at gmail.com>
> Sent: Thursday, January 25, 2024 7:12 AM
> To: cp2k
> Subject: [CP2K:19808] revPBE0 stuck on the force calculation
>
> Hi all,
>
> I run the calculation of 150 waters on Au(111) surface (6*6*4) with a CO 
> molecule adsorbed. Everything was fine for the electronic scf calculation. 
> However, it will stuck on the force calculation. The job is still alive but 
> noting output. I have attached my input file and output file. Any help 
> would be appreciated.
>
> --
> 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<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/d89e0ee5-34ac-45f0-94cb-d657b8e87d9dn%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/d89e0ee5-34ac-45f0-94cb-d657b8e87d9dn%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/12436e7e-142a-4fff-ac6e-c5d4136454bcn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240126/2a879227/attachment.htm>