[CP2K-user] MD Simulation Not Updating

Vladimir Rybkin rybk... at gmail.com
Fri Dec 20 15:25:44 UTC 2019

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). 



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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