[CP2K-user] MD Simulation Not Updating

[Dev Rana]

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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