TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => Parallel Runs => Topic started by: jbaltrus on December 18, 2010, 12:33:43 AM
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I was wondering why my job would run serial on SGE. I have no experience with SGE so I just butchered the default PBS script, it runs but one job. I also get bunch of
/opt/gridengine/default/spool/compute-6-184/job_scripts/16485: line 13: setenv: command not found
here is my script:
#!/bin/bash
# Use current working directory
#$ -cwd
#
# Join stdout and stderr
#$ -j y
# Preserve current environmental variables
#$ -V
# Assign NPROC
#$ -pe orte 8
setenv TURBODIR /opt/turbomole62/TURBOMOLE
setenv TURBOTMPDIR /scratch
##### Parallel job
# Set environment variables for a MPI job
setenv PARA_ARCH MPI
setenv PARNODES 8
setenv HOSTS_FILE machines
limit stacksize unlimited
jobex -c 500 -energy 6 -gcart 3 -statpt -ri
echo "Job finished at: `date`"
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Hi,
As your job script appears to use csh-like commands (setenv, limit), the problem might be fixed if you tell SGE to use csh to run the script. Add the following two lines before the "#User current working directory"
## Run using csh
#$ -S /bin/csh
Antti
PS. I don't want to start a shell war here, but in the long run it might be more practical to convert the whole script to sh/bash/ksh. All scripts related to Turbomole are also written for sh-type shells so this might help to make things less confusing.
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it might have just helped!