[CP2K:252] Re: flags for reducing memory consumption for quickstep and quickstep QM/MM

Teodoro Laino teodor... at gmail.com
Tue Sep 11 12:21:20 CEST 2007


Just curiosity..
How did you check the memory in parallel runs? on which architecture?

teo

On 11 Sep 2007, at 11:48, toot wrote:

>
> Toot toot everybody,
>
> i tried RS_GRID DISTRIBUTED for all the grids i've got and doesn't
> make a blind bit of difference (to either memory or energies)!
>
> cheers
>
> Rachel
>
> On Sep 11, 11:27 am, tkuehne <tku... at gmail.com> wrote:
>> Hi Axel
>>
>> Have you already tried RS_GRID DISTRIBUTED?
>> As far as I remember it once reproduces exactly the same numbers, at
>> least using GPW.
>>
>> Best regards,
>> Thomas
>>
>> On Sep 10, 7:32 pm, Axel <akoh... at gmail.com> wrote:
>>
>>> hi all,
>>
>>> are there any recommendations on how to reduce the memory  
>>> consumption
>>> of
>>> cp2k calculations, particularly using QS/GPW and QM/MM with QS/GPW
>>> while maintaining a given level of accuracy?
>>
>>> i'm currently having a couple of inputs that would _almost_ fit  
>>> into a
>>> machine with
>>> multi-core processors using all cores. right now i have to run using
>>> half the cores
>>> and thus waste a lot of cpu time allocation...
>>
>>> cheers,
>>>    axel.
>
>
> >




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