Schrödinger MS Jaguar [IT-Bereich des Instituts für Chemie]

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====== Schrödinger MS Jaguar ======

===== Documentation =====

<file>
module add schrodinger/2016.4
$SCHRODINGER/docs/Documentation.htm
</file>

===== Example batch job script =====

** Do not be confused: MS Jaguar itself launches a second batch job (see remark within the script below)**

<code bash jobscript_ms-jaguar>
#!/bin/bash

# remark: The jobcontrol tool (located at root of Schrödinger installation) allows to manage your MS Jaguar jobs

# ******** EDIT HERE ********
# input file name
input=input.in

# job resource parameters
name=ms-jaguar-job
mem_free=4G
procno=8
parenv="-pe ompi* $procno"
# job wall time [sec]
runtime=600

# please have a look at schrodinger.hosts (located at root of Schrödinger installation)
hosttype=ompi_short

# choose Schroedinger install
module="schrodinger/2016.4"
# ******** EDIT HERE ********


################################
# general job parameters
rndno=$(uuidgen -r)
jobfl=jaguar.qsub.$rndno
# license type
lctyp=JAGUAR_MAIN

################################
# SGE job script
#
cat <<EOF>$jobfl
#!/bin/bash --login
#$ -N $name
#$ -cwd
#$ -l h_rt=$runtime
#$ -l mem_free=1G

# avoid nasty core dumps
ulimit -c 0

# load module
module add $module

# test for minimum number of MS Jaguar license tokens
lctst=(\$(\$SCHRODINGER/utilities/licutil -available|grep $lctyp))
[ "\${lctst[1]}" -lt 2 ] && echo "Error: Less than 2 MS Jaguar license tokens available. \
Too few licenses, your job is not eligible to run. Please try again later by \\\`qsub $jobfl'." >> license-issues.txt && exit 2;

# run MS Jaguar; MS Jaguar creates a second batch job
\$SCHRODINGER/jaguar run -D -P $procno -WAIT -HOST $hosttype -QARGS "-l h_rt=$runtime -l mem_free=$mem_free $parenv" $input </dev/null
EOF

# queue the job
qsub $jobfl
exit 0
</code>

===== Job control =====

<file>
module add schrodinger/2016.4
$SCHRODINGER/jobcontrol -list
$SCHRODINGER/jobcontrol -[kill|pause|resume|stop|abort|show] <jobid>]
</file>

\\
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date of revision: 02-17-2020 © kraus
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