Geometry Optimization getting stuck after 9 steps

Xiaokang Wang xiaoka... at
Fri Jul 6 19:23:25 UTC 2018

Hi Aniruddha,

Did you solve the issue?

I met the same problem and when I changed the PRINT_LEVEL to HIGH, it 
works. But extra local_log.out files and nonbonded.out files are flushing 
out which may slow my calculation. I do not know how to get rid of these 
extra files. Can you give me any suggestions?

Thank you!


On Wednesday, October 4, 2017 at 4:47:34 PM UTC-4, Aniruddha Dive wrote:
> Hi everyone,
> I am trying to run a geometry optimization of a glass using CP2K. I have 
> attached the input file for the same. I notice that after 8 Steps, the 
> output file does not update and the simulation does not write any output to 
> the file but is running without any error. The simulation continues to run 
> for the set time and then stops. 
> I have also attached by arch files used to Compile CP2K along with the 
> output file of the current simulation.
> Can you kindly let me know why the output file is not getting updated even 
> thought the simulation is running without any error.
> Thanks,
> Aniruddha M Dive
> PhD Student, Washington State University
> Pullman, WA, 99163
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list