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

Chetan Mahajan cheta... at gmail.com
Sun Jul 1 19:29:01 CEST 2012


Hi Matt

I resubmitted this slow run and at least for the initial timesteps, it has
become much faster than old slow run and is in the normal range now. So it
probably seems suited to your guess that system is running ok, file system
was earlier slowing down for whatever reason.

I will check the progress and post it here in case I observe anything
different.

Thanks
Chetan

On Sun, Jul 1, 2012 at 12:09 PM, Chetan Mahajan <cheta... at gmail.com>wrote:

> 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
>
>


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