IT-Bereich des Instituts für Chemie hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:ms_jaguar
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2026-04-30T07:26:28+00:00IT-Bereich des Instituts für Chemie
https://it.chem.tu-berlin.de/wiki/
https://it.chem.tu-berlin.de/wiki/lib/tpl/arctic/images/favicon.icotext/html2020-02-17T21:08:41+00:00Anonymous (anonymous@undisclosed.example.com)Schrödinger MS Jaguar
https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:ms_jaguar:start&rev=1581970121&do=diff
Schrödinger MS Jaguar
Documentation
module add schrodinger/2016.4
$SCHRODINGER/docs/Documentation.htm
Example batch job script
Do not be confused: MS Jaguar itself launches a second batch job (see remark within the script below)
#!/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
paren…