The ABINIT Users Mailing List ( CLOSED )

["Ron Lieberman" <lieb@rsn.hp.com>]

Hi 

I have a cluster with up to 512 cores available to me.
I would like to find a dataset for abinit that scales at 128,256,512
processes.
The one I am using now seems to scale at 70% improvement with each doubeling
of processors
 upto about 256. From 256 to 512, it acheives a 30% improvement.  

Would anyone have a dataset they would like to share that might offer more
scalability?
Or do you think its an inherent limit of the abinit application?


The dataset I am currently using has these files
26fe.pspnc  ab.files  t_kpt+spin.in

And the first part of 26fe... Looks like:
 Troullier-Martins psp for element  Fe        Thu Oct 27 17:35:05 EDT 1994
  26.00000   8.00000    940714                zatom, zion, pspdat
    1    1    2    0      2001    .00000
pspcod,pspxc,lmax,lloc,mmax,r2well
    0   4.333  10.868    0   2.2918558        l,e99.0,e99.9,nproj,rcpsp
    .00000000    .0000000000    .0000000000    .00000000
rms,ekb1,ekb2,epsatm
    1   1.213   4.197    1   2.8345121        l,e99.0,e99.9,nproj,rcpsp
    .00000000    .0000000000    .0000000000    .00000000
rms,ekb1,ekb2,epsatm
    2  18.664  23.972    1   2.2918558        l,e99.0,e99.9,nproj,rcpsp
    .00000000    .0000000000    .0000000000    .00000000
rms,ekb1,ekb2,epsatm
    1.56404770202776    2.06158206779471    6.88331421535388
rchrg,fchrg,qchrg
    0 =l for Troullier-Martins pseudopotential

Thanks you in advance for any advice.

Ron Lieberman   
HP-MPI    972-497-4248