Mod:Hunt Research Group/polyrate

you will need Apple's Developer Tools installed

get a version here: http://developer.apple.com/mac/

register for mac developer program and download, double click on the package to install

this will result in /usr/bin/gcc

check the version gcc -v v=version, output: gcc version 4.0.1

you will need the Xcode/gFortran plugin update from here http://www.macresearch.org/xcode_gfortran_plugin_update

this is the August 2007 Build (59 MB Download) version

check the version type gfortran -v, output: gcc version 4.3.0

check the version type g77, output: gcc version 3.4.0

check the fortran works

run a test job, copy the following file to test.f

then type g77 -o test.exe test.f

or type gfortran -o test.exe test.f

then execute: ./test.exe

      PROGRAM Testing
C
C     print out a list
C
      IMPLICIT none
      integer      i
      character    ch*2
      real*8       x
C
      Dimension x(10)
      Dimension ch(10)
C
      write(*,*)'initalise to one and print'
      do 500 i=1,10
        x(i)=1.0d0
        ch(i)='XX'
        write(*,*)ch(i),x(i)
  500 continue
C
      STOP
      END

you should get a list

initalise to one and print
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.
 XX  1.

follow the online instructions if an intel mac (sudo tar -xvf g77-intel-bin.tar -C /.)

get openmpi from here http://www.open-mpi.org/

how to install from here http://www.open-mpi.org/faq/?category=building#easy-build

use ./configure --prefix=/usr/local be patient this may take a few minutes then sudo make all install (the sudo is important as it will stop with a permission error otherwise) be patient this may take a few minutes

POLYRATE home page http://comp.chem.umn.edu/polyrate/

GAUSSRATE home page http://t1.chem.umn.edu/gaussrate/

get gziped tarball and unpack

cd into polyrate2008 direcotory and type ./configure