[CP2K-user] [CP2K:19822] revPBE0 stuck on the force calculation

[yl z]

Thank you for your reply. I waited an hour and didn't get the force. 

Regarding memory, do you mean using nodes with lager memory?

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.
>
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