[CP2K:3882] Re: cp2k running speed drops dramatically

Chetan Mahajan cheta... at gmail.com
Sun Jul 1 19:09:02 CEST 2012


Hi Matt

Thanks. I have instantaneous time per MD step printed in cp2k output file
and it indeed shows that while for a normal run, it ranges from 7.5 to 10.5
seconds, but for this slow run, it is above 700-1000 seconds for some of
the initial steps and then becomes fast down the road to the normal range
except occasional slow downs to 45-60 seconds...

Thanks
Chetan

On Sun, Jul 1, 2012 at 3:08 AM, Matt W <MattWa... at gmail.com> wrote:

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