[CP2K-user] MD Simulation Not Updating

[Dev Rana]

Hello Vladimir,

Thank you for your suggestion. I'll try this out and update the post with 
my results.

Happy Holidays,
Dev

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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