cp2k running speed drops dramatically

Matt W MattWa... at gmail.com
Sun Jul 1 08:08:58 UTC 2012

Not easily without more data.

The only simple thing (if your system if running stably) is the file system 
slowing down for whatever reason.
Are individual SCF (electronic) steps slowing down too?


On Saturday, June 30, 2012 10:38:10 PM UTC+1, Chetan Mahajan wrote:
> Hi
> I am running AIMD simulations for one system using cp2k on a TACC lonestar 
> machine. While it could complete 7900-8800 timesteps for most of the runs 
> in 1 day on 180 cores, the timesteps completed dropped to 4100 in the 
> recent run in the same time on same number of cores. While I do anticipate 
> certain variation in the performance from run to run, this much variation 
> is surprising. Is it so? Can you also speculate on the reasons?
> Thanks
> Chetan
> -- 
> Chetan V Mahajan
> PhD candidate, Ganesan Group
> Department of Chemical Engineering
> The University of Texas at Austin
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