[CP2K:252] Re: flags for reducing memory consumption for quickstep and quickstep QM/MM
teodor... at gmail.com
Tue Sep 11 12:21:20 CEST 2007
How did you check the memory in parallel runs? on which architecture?
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)!
> 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,
>> On Sep 10, 7:32 pm, Axel <akoh... at gmail.com> wrote:
>>> hi all,
>>> are there any recommendations on how to reduce the memory
>>> 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...
More information about the CP2K-user