[Pw_forum] parallel compiling

Mon Sep 18 19:58:02 CEST 2006

Thanks a lot Eyvaz for your reminder. Actually, every time before I run ./configure I load moduli "pgi52 and mpich-pgi". 

 Best

Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: Hi,

My apologies interfering. It might be that I did not
read the threat completely.

The problem looks like the same I had before on a
Linux cluster. It turned out that I had to load some
moduli before typing "./configure". They were mpich,
blas, lapack, fftw, and ifort. Sure, compiled
libraries have to be compatible with a compiler you
would like to use. 
I.e. if you like ifort compiler choose intel_mpich,
but not gnu_mpich. 

So, try the command "module available" and choose
these what you need using "module load XXXXXX". Then
./configure
It worked perfectly in my case.

Bests,
Eyvaz.

--- stargmoon  wrote:

> Thanks a lot Dr.Kohlmeyer, I will ask our sysadmin
> and let you know if I can successfully compile the
> parallel version.
>  
>  Best regards,
>  
>  Stargmoon
> 
> Axel Kohlmeyer  wrote:
> On 9/18/06, stargmoon  wrote:
> > Dear Dr.Kohlmeyer,
> >
> >  Thanks for your reply.
> >
> >  I am just one user of our cluster, that is, I am
> not the system
> > administrator. I do not know the detail of the
> installation of softwares
> 
> so please _ask_ your sysadmin, this is the person
> 'in the know'
> about the details. as i wrote before, all
> machines/clusters are
> slightly different, so there is no way to predict
> what might be a problem.
> 
> > there. But MPICH was there, and can be launched by
> "module add".  And I was
> > told that MPICH was installed ourselves, not
> bundled with the machines.
> 
> so then your sysadmin _has_ to know...
> 
> > The command line I used to do "configure" is
> "./configure
> > MPI_LIBS="-L/opt/mpi/tcp/mpich-pgi/lib -lmpich
> -lfmpich"
> >
> >  Could you please give me more hints what I should
> do to figure out this
> > problem?
> 
> as i wrote before, please try to compile and run
> _another_ MPI program,
> best one of the MPI tutorial examples, as they are
> rather trivial.
> once you get that working, let us know what command
> line you needed
> for the successful compile that produced a usable
> executable,
> we can look into getting QE compiled.
> 
> >
> >  By the way, have you ever used pathscale to
> compile espresso? It seems to
> > be possible from the update information for
> espresso3.1.1. We have pathscale
> > and mpich for pathscale work for VASP on our
> cluster.
> 
> i managed to do it a long time ago (including a few
> manual hacks).
> but i didn't have access to a machine with pathscale
> for quite a while.
> with the addition of the iotk library, probably a
> few more tweaks are/were
> needed. i would not expect a large difference
> between pathscale and PGI
> on AMD64 machines. most of the speed comes from the
> design of the
> cpu itself and usually numerical codes like QE are
> faster, if you _lower_
> the optimization (and especially avoid IPA/IPO and
> heuristic vectorization).
> QE already takes a lot of advantage of SIMD
> instructions through the
> use of optimized BLAS/LAPACK libraries (i.e. ACML on
> AMD64).
> 
> cheers,
>     axel.
> 
> >
> >  Best,
> >
> >  Stargmoon
> >
> > Axel Kohlmeyer  wrote:
> >  On 9/17/06, stargmoon wrote:
> > > Dear pwscf community,
> > >
> > > I tried to compile Espresso-3.1.1 recently on
> our PC cluster (AMD64).
> > > However, after I run ./configure, I am told that
> "Parallel environment not
> > > detected". I checked the config.log, since there
> is no problem in seaching
> > > for the MPI compilers (mpif90, mpif77 and
> mpicc), I think it must be the
> > MPI
> >
> > there are two stages of the search. a) whether the
> executables exists
> > and b) whether they can produce working binaries.
> >
> > > library problem. Therefore, I tried to set
> "MPI_LIBS" (there is only
> > > libmpich.a in there) in the ./configure command
> line, but it did not work
> >
> > i would have expected a libfmpich.a, too.
> >
> > > either. Could anybody please tell me what kind
> of MPI libraries I have to
> > > point to the "configure" in order to get
> parallel compilation?
> >
> > this is impossible to tell, without knowing any
> details about your system.
> >
> > what parallel software are you using (it looks
> like MPICH) and did you
> > install it yourself or was it bundled with the
> system? do mpif77 and
> > mpif90 point to a sufficient fortran
> >
> > can you compile and run any of the (trivial) MPI
> example programs
> > that usually ship with MPI packages, and if yes,
> please describe the
> > commandline you use for that. based on that
> information, we may
> > be able to help you.
> >
> > especially on linux machines, there are almost
> always a few kinks
> > to be worked out in the installation.
> >
> > regards,
> >  axel.
> >
> > >
> > > Thanks in advance!
> > >
> > > stargmoon
> > >
> > >
> > > ________________________________
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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.
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> >
> >
> >
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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.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
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