[CP2K-user] [CP2K:19688] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?

[Eric Patterson]

Hello Lili,

I did do a little bit of testing of the mode-selective method vs the normal method. The results are comparable if I choose all atoms and restart until all modes are converged (or at least nearly so — I didn’t care vey much about low energy modes).

However, I’ve also managed to compile a working MPI version on my HPC, so I am able to run on enough nodes to get through a default vibrational analysis before the queue kills the job. 

Best,
Eric


> On Dec 31, 2023, at 3:24 PM, Leili Rassouli <rassouli.leili at gmail.com> wrote:
> 
> Hi Eric,
> 
> I've faced a similar issue and was considering the approach you suggested. Have you had a chance to try it, and does it work well in your case? Your insights would be greatly appreciated.
> 
> Thank you for your assistance.
> Lili Rassouli
> 
> On Friday, February 10, 2023 at 11:32:16 AM UTC-5 Eric Patterson wrote:
>> 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 <matthia... at psi.ch <>> wrote:
>>> 
>> 
>>> It is not possible to restart a vibrational analysis run. Such a functionality is not implemented.
>>>  
>>> From: cp... at googlegroups.com <> <cp... at googlegroups.com <>> on behalf of Zac Smith <qingxi... at gmail.com <>>
>>> Date: Thursday, 9 February 2023 at 02:54
>>> To: cp2k <cp... 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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