Cp2k Iterations starts taking too much time on the HPC cluster

Raghav raghavs... at gmail.com
Tue Sep 11 06:42:14 UTC 2018


Dear cp2k users,

                        I am having trouble running cp2k on HPC cluster. My 
calculations run smoothly in the beginning but after some time(~1ps) the 
performance starts degrading and each iterations starts taking too much 
time. I am running metadynamics simulation. We have installed cp2k using 
Intel Compilers. So whats the problem? Did we missed adding some flags 
during compilation? or the problem is with my Input file or JOB script? 
Since I started doing MD and Metadynamics calculations I'm facing this 
problem. 

Input file, output file and JOB scirpt are attached. You can see the 
problem I am talking about in the output file. 

Warm Regards
Raghav
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