[CPMD-list] Dual dual-core opteron - MPI and Ifort effort

[Axel Kohlmeyer]

On Mon, 23 Oct 2006, Matus Dubecky wrote:

MT> Hello CPMD comunity, 

hello matus,

MT>  I have new workstation (only one node) with 2xDual-core Opteron (4 cores),

MT>  and I want to build-up/install/compile cpmd in 64bit mode with
MT> MPI/SMP support (I hope this is way how to utilize all cores of my
MT> system for one parralel computation) but I do not know which
MT> packages are neccessary and how to force my system to work properly
MT> without spending so much time with this task. Operating system I am
MT> currently using is the Suse Linux 10.1.

you currently would get the most out of your machine by using MPI.
but don't expect any miracles. with dual cores, your memory bandwith
per core is somewhat limited, so same as on early SMP machines, you
will not get a perfect scaling.

you may want to look into (re-)compiling a special kernel, that
has cc-NUMA aware scheduling and memory management.

MT>  I am newbie in this field, so I have following questions(maybe stupid):

MT>  Some time ago, Intel was offering EM64T edition of fortran
MT> compilers (compatible with Opteron/Athlon64), like personal
MT> non-comercial license. I have this kind of license - version 9.0.021
MT> and I successfully built sequential version of cpmd on AMD Athlon64.
MT> I want to know, Is it possible to build up parralel cpmd binary with
MT> this compiler? (to use it for compiling mpi?)

yes. if you go with OpenMPI (not to be confused with OpenMP) actually, 
you don't need the compiler to be installed at the beginning (but you
can have it as the default mpi compiler if you desire it).


MT>  How to compile some MPI package (?LAM/MPI, MPICH or OpenMPI?)
MT> supported by cpmd, with my ifort 9.0.021 without icc? Is that
MT> possible to finish this task without C/C++ compiler from the same
MT> vendor?

yes. for _all_ packages (even though it is as easy to get a 
non-commercial icc license as it is to get the ifort one) as 
written before, you can even compile OpenMPI (and LAM/MPI) so
that any combination of compilers would work, in that case
compiling with gcc/gfortran is actually recommended.

MT>  What kind of math libraries are the best for AMD Opteron system?
MT>  I know that I need math libs, but there is a little bit mismatch for me with this...

MT>  BLAS,LAPACK,ACML,MKL & so on..what is neccessary? which is possible
MT> to use simultaneously? Is it possible to use ACML libs from AMD with
MT> ifort? (AMD is not offering IFORT precompiled libs)

if you take the gcc (not gfortran, or pgi) precompiled (static) acml, 
you can make it ifort compatible (i'm using it).
you can also use intel's mkl (i'm using it, too, mostly for another
code, that is more sensitive to consistent accuracy).

MT>  Is it possible to use MKL on AMD platform?

yes.

MT>  Is it possible to compile binaries what I need on the other system
MT> with same type of processor and operating system and run it properly
MT> on mine?

in case of mpi binaries, this usually makes less sense, since you need
the corresponding runtime at the same location, but serial binaries
are usually rather easily transferable, if you link with:
ifort -i-static  (in case of 'static' acml) or:
ifort -i-static -openmp (in case of mkl).

please see also the mailing list archives for suggested
flags for linking on x86 platforms with intel compilers.

please note, that you can now also get _very_ decent
linux(!) compilers from sun (32bit and 64bit), free of cost.

hope that helps,
   axel.

MT>  
MT>  All suggestions are greatly appreciated.
MT>  Thanks for your time.
MT>  Kind regards,
MT>  Matus Dubecky.
MT>  
MT>  
MT> 
MT> 
MT> 
MT>    
MT>  		
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.