[ESPResSo] Finally... ESPResSo working with openmpi in Fedora13

[Salvador Herrera Velarde]

Dear All,

Finally I could compile ESPResSo in parallel using openmpi in Fedora13

I would like to share some information, that hopefully could be useful for someone in a similar
situation.

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a) According to http://fedoraproject.org/wiki/Fedora_13_Alpha_release_notes#User_level_MPI
User level MPI
The compilers, runtimes and any software compiled against them are installed in separate
directories outside the $PATH.

b) It seems that in Fedora13 the relevant paths are in :
   (installing openmpi with: yum -y install openmpi openmpi-devel)
   /usr/lib64/openmpi/lib/
   /usr/lib64/openmpi/bin/

c) Now  in:  http://forums.fedoraforum.org/showthread.php?t=194688
  It seems like they forgot to link mpicc to /usr/bin, or add it to the PATH variable or whatever.
  so, to fix this, just add to your ~/.bashrc the following lines:

  # for OpenMPI
  LIBRARY_PATH=/usr/lib64/openmpi/lib:$LIBRARY_PATH
  export LIBRARY_PATH

  PATH=/usr/lib64/openmpi/bin/:$PATH
  export PATH

d) To use mpi see:  http://fedoraforum.org/forum/showthread.php?t=243202
   Under F12,F13, you can let the environmental modules take care of the env. variable management.
   module load openmpi-ARCH # where ARCH is the architecture of the machine, e.g. i686 or x86_64

e) So, I run the next command in the built directory:
   >> module load openmpi-x86_64

f) Then, I compiled ESPResSo with the command:
   >>  /home/espresso-2.1.5/configure --with-myconfigure=New-config.h --with-mpi=openmpi CC=mpicc
   (Finally it works!!)

g) Add the following line to your ~/.bashrc
   export ESPRESSO_SCRIPTS=/YOUR_PATH/espresso-2.1.5/scripts

h) However to run the simulations with mpi, I always have to use the command:
   >>  module load openmpi-x86_64 
  (I am not sure if it is a good idea to add this command in .bashrc)

Then,

   mpirun -np 4 /YOUR_PATH_to/Espresso_bin script.tcl
   or
   ln -s ~/YOUR_PATH_to/Espresso_bin   (it creates a link)
   mpirun -np 4 ./Espresso_bin script.tcl

   *** If you are using mbtools

   mpirun -np 4 ~/YOUR_PATH_to/Espresso_bin main.tcl -n 4 script.tcl
   or
   ln -s ~/YOUR_PATH_to/Espresso_bin
   mpirun -np 4 ./Espresso_bin main.tcl -n 4 script.tcl
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Thanks to Liza, Axel and Olaf and all previous suggestions!!

 Cheers,

 Salvador