The ABINIT Users Mailing List ( CLOSED )

["M.T.Storr" <m.t.storr@reading.ac.uk>]

Hi,

thanks for the mail, I sort of thought a bit about memory / number of 
processors and naively thought that the number processors X memory 
suggested by Abinit should be the same / similar, but for the IBM this 
would lead to 10472 MB in total and for the Linux cluster 33952 Mb values 
which are still of the order of 3 times different. As opposed to of the 
order of 11 times different when just considering the values output by 
Abinit.

Thanks

Mark

 On Thu, 17 Jul 2003, Chabot Jean-Francois wrote:

> Dear M.T.Storr
> 
>   I did a quick test where i used 2 and 4 processors
> for the same job and this is what i get as memory
> requirement:
> 
> 2 processors: 2111 Mb
> 4 processors: 1372 Mb
> 
> In your case you use 8 (4244 Mb) and 28 (374 Mb)
> processors, so it look like that the memory
> requirement its per processors or something reliated
> to the number of processor. 
> 
> 
> Jean-Francois Chabot
>  --- "M.T.Storr" <m.t.storr@reading.ac.uk> a écrit : >
> HI,
> > 
> > I have a quick question concerning Abinit memory
> > requirements. I have 
> > tried running an identical calculation on two
> > different machines as 
> > outlined below, however upon running the
> > calculations the calculated 
> > memory requirements are totally different. As can be
> > seen the echoed 
> > parameters are identical in both cases except for
> > the mkmem variable yet 
> > on one system the required memory is said to be 374
> > Mb, while on the other it 
> > is said to be 4244 Mb. My question is therefore
> > where does the mkmem 
> > variable come from and why is there such a vast
> > difference in the required 
> > memory for the same calculation.
> > 
> > On an IBM SP3 machine with running on 28 processors
> > -
> > 
> >  DATASET    1 : space group P-1 (#  2); Bravais aP
> > (primitive triclinic)
> >
> ============================================================================
> >  Values of the parameters that define the memory
> > need for DATASET  1.
> >    intxc =         0  ionmov =         3    iscf =  
> >       5     ixc =
> > 1
> >   lmnmax =         3   lnmax =         3   mband =  
> >      34  mffmem =
> > 1
> >    mgfft =        60   mkmem =        31 mpssoang=  
> >       4     mpw =
> > 9200
> >   mqgrid =      1201   natom =         3    nfft =  
> >  216000    nkpt =
> > 432
> >   nloalg =         4  nspden =         2 nspinor =  
> >       1  nsppol =
> > 2
> >     nsym =         2  n1xccc =      2501   ntype =  
> >       2  occopt =
> > 1
> >
> ============================================================================
> >  This job should need less than                    
> > 374.572 Mbytes of
> > memory.
> >  Rough estimation (10% accuracy) of disk space for
> > files :
> >  WF disk file :     27.830 Mbytes ; DEN or POT disk
> > file :      3.298
> > Mbytes.
> >
> ============================================================================
> > 
> > While on a Linux cluster with 8 processors-
> > 
> >  DATASET    1 : space group P-1 (#  2); Bravais aP
> > (primitive triclinic)
> >
> ============================================================================
> >  Values of the parameters that define the memory
> > need for DATASET  1.
> >    intxc =         0  ionmov =         3    iscf =  
> >       5     ixc =
> > 1
> >   lmnmax =         3   lnmax =         3   mband =  
> >      34  mffmem =
> > 1
> >    mgfft =        60   mkmem =       432 mpssoang=  
> >       4     mpw =
> > 9200
> >   mqgrid =      1201   natom =         3    nfft =  
> >  216000    nkpt =
> > 432
> >   nloalg =         4  nspden =         2 nspinor =  
> >       1  nsppol =
> > 2
> >     nsym =         2  n1xccc =      2501   ntype =  
> >       2  occopt =
> > 1
> >
> ============================================================================
> >  This job should need less than                   
> > 4244.696 Mbytes of 
> > memory.
> >  Rough estimation (10% accuracy) of disk space for
> > files :
> >  WF disk file :     27.830 Mbytes ; DEN or POT disk
> > file :      3.298
> > Mbytes.
> >
> ============================================================================
> > 
> >  
> 
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Mark T. Storr
School of Chemistry
University of Reading
PO Box 224
Whiteknights
Reading
Berkshire
RG6 6AD

E-mail: M.T.Storr@reading.ac.uk
Tel: +44 (0)118 9875123 Ext. 7415
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~