[CP2K-user] [CP2K:19686] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?

[Mikhail Povarnitsyn]

Dear Leili,

There is one solution to suggest. We have modified the 
"vibrational_analysis.F" file a little bit to specify a range of atoms to 
be shifted. By dividing the full range into several parts, it is feasible 
to calculate all forces by parts and then gather them to reconstruct the 
full Hessian and diagonalise it afterwards. If you like we could send you 
two source files to recompile the cp2k.popt. 
Which version of cp2k do you use?   

Best regards,
Mikhail  


On Sunday, December 31, 2023 at 9:24:27 PM UTC+1 Leili Rassouli 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?
>> -- 
>> 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 tocp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/9d914e4f-bcb1-42ae-9b02-6c14f6fec8a5n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/9d914e4f-bcb1-42ae-9b02-6c14f6fec8a5n%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+uns... at googlegroups.com.
>>
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/ZRAP278MB082784950ADD367A217A8C43F4D99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM 
>> <https://groups.google.com/d/msgid/cp2k/ZRAP278MB082784950ADD367A217A8C43F4D99%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.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/0e7c8093-05f2-48bb-a075-62a5a1793777n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231231/fc3a9f0e/attachment-0001.htm>