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OpenMPI

2,044 bytes added, 11:44, 31 July 2014
cd ..
</source>
 
= Relax In multiprocessor mode =
<source lang="bash">
tcsh
set RELAX=`which relax`
 
# Normal
mpirun -np N+1 $RELAX --multi='mpi4py'
 
# In gui
mpirun -np N+1 $RELAX --multi='mpi4py' -g
</source>
 
where N is the number of slaves you have. See the mpirun documentation for details - this is not part of relax. <br>
This code runs in the GUI, the script UI and the prompt UI, i.e. everywhere.
 
== Helper start scripts ==
If you have several versions or development branches of relax installed, you could probably use some of these scripts, and put them in your PATH.
 
=== Script for force running relax on server computer ===
This script exemplifies a setup, where the above installation requirements is met on one server computer ''haddock'', and where satellite computers are forced to run on this computer.
 
The file '''relax_trunk''' is made executable (''chmod +x relax_trunk''), and put in a PATH, known by all satellite computers.
<source lang="bash">
#!/bin/tcsh -f
 
# Set the lax version used for this script.
set RELAX=/network_drive/software_user/software/NMR-relax/relax_trunk/relax
 
# Check machine, since only machine haddock have correct packages installed.
if ( $HOST != "haddock") then
echo "You have to run on haddock. I do it for you"
ssh haddock -Y -t "cd $PWD; $RELAX $argv; /bin/tcsh"
else
$RELAX $argv
endif
</source>
 
=== Script for running relax with maximum number of processors available ===
This script exemplifies a setup, to test the running relax with maximum number of processors.
 
The file '''relax_test''' is made executable, and put in a PATH, known by all satellite computers.
<source lang="bash">
#!/bin/tcsh -fe
 
# Set the relax version used for this script.
set RELAX=/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/relax
 
# Set number of available CPUs.
set NPROC=`nproc`
set NP=`echo $NPROC + 1 | bc `
 
echo "Running relax with NP=$NP in multi-processor mode"
 
# Run relax in multi processor mode.
/usr/lib64/openmpi/bin/mpirun -np $NP $RELAX --multi='mpi4py' $argv
</source>

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