[molpro-user] Parallel Molpro on a SGE opteron cluster : licence problem

[Thierry Leininger]

Dear all

I am trying to run parallel molpro on our Opteron cluster using SunGridEngine 
(SGE) as a queue manager.

Without SGE everything works fine, at least if the master from which I run job 
is in the PROCGRP file.

As soon as I try to use SGE, I receive the following message from each 
process :

!LICENCE! Password missing on licence token

I tried to 
	- export MOLPRO_KEY
	- put the key in ~/.molpro/token
	- give the key (with and without "") with the -k option of molpro
nothing helps.

My submission script (has you can see below) just builds a valid PROCGRP file 
from the nodes given by SGE and export PROCGRP.
Then I simply use the command
	molpro input_file
to run the job to reproduce what I am doing without SGE.

Does anybody here have an idea on what's going wrong ?

Many thanks !

# ---------------------------
#$ -N molpro
#
#$ -pe mpich_* 4
#
# ---------------------------
#$ -cwd
# --------------------------
#
# needs in
#   $NSLOTS
#       the number of tasks to be used
#   $TMPDIR/machines
#       a valid machine file to be passed to mpirun

export PATH=$TMPDIR:$HOME/PROGRAMS/molpro2002.6/bin:$PATH
export TCGRSH=rsh
echo "Got $NSLOTS slots."
echo TMPDIR=$TMPDIR

nodelist=`cat $TMPDIR/machines`
echo $nodelist
for node in $nodelist
do
  echo "$LOGNAME $node 1 (continued below)  
$HOME/PROGRAMS/molpro2002.6/bin/molprop_2002_6_i8_amd64_tcgmsg.exe $TMPDIR" 
>> $TMPDIR/PROCGRP
done
export PROCGRP=$TMPDIR/PROCGRP

##
##
### Lancement du calcul
##
molpro h2o_vdz.test


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      Thierry Leininger      
Laboratoire de Physique Quantique       Tel : +33  5 61 55 61 52
          IRSAMC                        Fax : +33  5 61 55 60 65
    Universite Paul Sabatier
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   F - 31062 Toulouse Cedex
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