[Pw_forum] use doual core

Huiqun Zhou hqzhou at nju.edu.cn
Sat Dec 2 09:38:33 CET 2006


Sorry, I was out of the town and had no access to my e-mail.

1. You can use anyone of MPI implemetations. But I recommend Intel MPI-2 because it's an
  installable binary, it saves you as a beginner a lot of time. If you cannot get a copy of that, 
  use OpenMPI, a successor of LAM/MPI.
2. Basically, when you recompile MPI, you can add --prefix=/your/favourite/place to configure
3. You need C compiler to compile MPI. You need gcc too. I compiled MPI with icc + ifort.

Good luck!

  ----- Original Message ----- 
  From: Amin Babazadeh 
  To: pw_forum at pwscf.org 
  Sent: Thursday, November 30, 2006 3:17 PM
  Subject: Re: [Pw_forum] use doual core

  Thanks a lot for your answers.but until yet i couldn't solve my problem.I confused about mpi. there are three kind of mpi in the Internet (lam/mpi,openmpi,mpich) i don't know which one of them i should install.
  about making the environment i should say that i am beginner in using Linux so i use the ./configure commend and i didn't change any path because i don't know how i should do it.
  i will appreciate if answer my question?
  1-which mpi do i need for my job?
  2-how could i change the path?
  3-is ifort compiler enough for installing mpi package?
  Thanks a lot
  On 11/27/06, Huiqun Zhou <hqzhou at nju.edu.cn> wrote: 
    Have you set up you environment for using one the mpi libraries you installed in .bashrc?
    For example, for openmpi you need to set following in your .bashrc if you are using bash
    as your shell:
    export PATH=/opt/openmpi/bin:$PATH
    export LD_LIBRARY_PATH=/opt/openmpi/lib:$LD_LIBRARY_PATH

    Note: you need to replace /opt/openmpi with the path of your installation.

    Huiqun Zhou

      ----- Original Message ----- 
      From: Amin Babazadeh 
      To: pw_forum at pwscf.org 
      Sent: Sunday, November 26, 2006 6:11 PM
      Subject: Re: [Pw_forum] use doual core

      Dear Dr.Kohlmeyer
      Thanks a lot for your help.I did what you said.i installed 
       on fedora core 5 and after that i configure the espresso but this error was written

      WARNING: the following problems were detected:
       unsupported C/Fortran compilers combination:
       CC=mpicc, F77=mpif77, F90=mpif90

      you may not be able to compile this program.
      i don't know what this problem means.would you please help me.
      Thanks a lot

      On 11/22/06, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu > wrote: 
        On 11/22/06, Amin Babazadeh < babazade at gmail.com> wrote:
        > dear users 
        > I use a computer with a dual core CPU.but my problem is that when i run a
        > program only one of the CPU work but i like to share the work (solving k
        > points) between cpus. 
        > I think that i should install the parallel pwscf but when i run the 
        > ./configure only single pwscf installed.

        you have to install an MPI package (e.g. LAM/MPI, OpenMPI, MPICH) 
        first and then configure/compile quantum espresso with parallel support 
        as explained in the provided installation instructions. 

        please make sure that your MPI package is compatible with or compiled
        for the fortran compiler you want to use to compiled quantum espresso with. 
        precompiled packages may be compiled for a different compiler and thus 
        need special flags or environment variables set to use the compiler of
        your choice.


        > would you please tell me or give me a document that solve my problem. 
        > --
        > AMIN 

        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


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