[torqueusers] Gaussian parallel jobs

Justin Finnerty justin.finnerty at uni-oldenburg.de
Tue Aug 28 03:08:53 MDT 2007


> I have the Gaussian 03 with Linda (64 bits), but i don't have idea of
> the configuration about the queue for Gaussian parallel jobs 

We use torque/maui with gaussian.  The only issue is converting the list
of nodes from torque into the list of nodes for Linda and ensuring that
the user node request to qsub matches the request in their com file.

We use a script "g03run" to do the list conversion.  The relevant parts
are (note this is csh script):

--
if ( 1 == ${?PBS_NODEFILE} ) then
  if ( -efs ${PBS_NODEFILE} ) then
    setenv GAUSS_LFLAGS '-nodelist "'`awk '{ nodelist_array[$1] = $1 };
END{ for
 (node_str in nodelist_array) printf "%s ", node_str }'
${PBS_NODEFILE}`'"'
 endif
 # Is a Linda job
 g03l ...
else
 g03 ...
endif
--

Then the user qsub request (for example)

qsub -l nodes=2:ppn=2

must match their "com" file (for example)

%NProcShared=2
%NProcLinda=2

Cheers



-- 
Dr Justin Finnerty
Rm W3-1-218         Ph 49 (441) 798 3726
Carl von Ossietzky Universität Oldenburg



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