[CP2K-user] [CP2K:11505] Approaching performance issues within CP2K

Krack Matthias (PSI) matthi... at psi.ch
Mon Apr 1 08:49:56 UTC 2019

Hi Alejandro

You can compare the timing reports at the end of the CP2K output file for the same input before and after the maintenance. Maybe that gives a hint which routine(s) have slowed down. On the other hand, your admin should know what has been changed or updated during the maintenance which might give further hints.


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of ar26... at gmail.com
Sent: Montag, 1. April 2019 10:31
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11505] Approaching performance issues within CP2K

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,


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