[CP2K-user] Approaching performance issues within CP2K

[ar26... at gmail.com]

Dear all,

I'm having some performance issues with CP2K after a maintenance performed 
in the cluster I'm using. I'm performing DFTB calculations and I'm using 
one single node. Before the maintenance I obtained a time per frame profile 
like *before_maintenance.png*, with an average time per frame of 0.066 s; 
and after the maintenance, a profile like *after_maintenance.png, *with an 
average of 0.5 s (10 times slower!) and pretty unstable.  Other weird 
things happens like *weird_job.png*, where you have normal slow frames, 
super slow frames and a window where the calculations went fast as they 
should. Everything for the same job, node, input file and slurm script. 
Actually, this window was replicated in all my other running jobs at the 
same time and for the same time length, so something happened globally in 
the cluster that allowed calculations to run fast for a period of time. 

I'm working with the administrator of the cluster to debug the problem, but 
my questions is: How can I approach this problem as a CP2K user? I want to 
discriminate if is a problem of mpi, hard drive or memory access, or other 
thing, so I can give the administrator more info of the problem.

Thanks in advance,

Alejandro.

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