[CP2K-user] [CP2K:18436] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?

[Eric Patterson]

On a closely-related note…

Since normal vibrational analysis is not restartable, but mode-selective vibrational analysis is… Is there any drawback to using mode-selective and choosing all atoms, and then restarting as necessary until all modes have converged? Given the queue time limit imposed by my HPC resources, this seems to me the only way to get the job done. Are there any pitfalls one should bear in mind?

Thanks,
Eric


> On Feb 9, 2023, at 6:03 AM, Krack Matthias <matthias.krack at psi.ch> wrote:
> 
> It is not possible to restart a vibrational analysis run. Such a functionality is not implemented.
>  
> From: cp2k at googlegroups.com <mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com <mailto:cp2k at googlegroups.com>> on behalf of Zac Smith <qingxinzhang6 at gmail.com <mailto:qingxinzhang6 at gmail.com>>
> Date: Thursday, 9 February 2023 at 02:54
> To: cp2k <cp2k at googlegroups.com <mailto:cp2k at googlegroups.com>>
> Subject: [CP2K:18425] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?
> 
> Hello  cp2k users,  
> I used a virtual machine to do vibration analysis with cp2k, but the task was killed when the hard disk was full, and the output file only contains out, molden, cube, and the eig file of size 0. Can the calculation be continued in this case?
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