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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