revPBE0 stuck on the force calculation

[yl z]

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.

[Jürg Hutter]

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...@googlegroups.com <cp...@googlegroups.com> on behalf of yl z <yzol...@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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[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

[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：