Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:ms_jaguar:start [2020/02/17 20:54] – angelegt kraus
+++ hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:ms_jaguar:start [2020/02/17 21:08] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== 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>
+\\
+<WRAP rightalign>
+date of revision: 02-17-2020 © kraus
+</WRAP>