cp2k running speed drops dramatically

Chetan Mahajan cheta... at gmail.com
Sat Jun 30 21:38:10 UTC 2012


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?


Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin
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