Schrödinger MS Jaguar

module add schrodinger/2016.4
$SCHRODINGER/docs/Documentation.htm

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

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

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