[CP2K-user] MD Simulation Not Updating

[Dev Rana]

Hi Vladimir,

I run into the same issue even with changing my input file to calculate 
KPOINT. I've attached the file here, however, it just hangs after the 
Mulliken Analysis and there are no updates to the output files thereafter. 
If you or anyone can let me know why output file write would stop after 
Mulliken Population Analysis, that would be wonderful. Maybe I have not 
written my input file correctly?

Best Regards,
Devyesh Rana

On Friday, December 20, 2019 at 10:25:45 AM UTC-5, Vladimir Rybkin wrote:
>
> Dear Dev,
>
> you system is very small. So you should either use K-point sampling or 
> else make a supercell and remaing within a Gamma-point (as you do now). 
>
> Yours,
>
> Vladimir 
>
> пятница, 20 декабря 2019 г., 14:58:45 UTC+1 пользователь Dev Rana написал:
>>
>> Hi Friends,
>>
>> I'm having an issue of non-convergence. I've attached my input, submit 
>> script (not important), basis, and pseudo files. 
>>
>> What occurs is that the job successfully submit to our cluster. The 
>> output file is also attached and just hangs after the Mulliken Analysis. 
>> After 24 hours, the cluster kicks the job because it reached the time limit 
>> on the cluster. But since there was no update to the XYZ, Vel, force, ener, 
>> backup, or restart files I cannot continue the job - I have to start from 
>> the beginning again. Just for your information, I am able to run geometry 
>> optimization and force and energy DFT jobs, but I am struggling with 
>> setting up a finishable MD simulation for some reason. 
>>
>> MD description: I am trying to obtain an MD simulation - NPT - of a small 
>> 8 atom Al crystal. Eventually I'd like to use a large bulk model containing 
>> 5000+ Al atoms, but I'm starting small because of this issue I'm facing. 
>>
>> Any advice would be appreciated. Thank you!
>>
>> Happy Holidays,
>> Dev
>>
>
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