Q-Chem job.xml
From UGP-Wiki
[edit] Example File
<?xml version="1.0" ?>
<?xml-stylesheet type="text/xsl" href="rsl.xsl"?>
<app>
<appName>Q-Chem</appName>
<target name="Hoffman Cluster">hoffmangrid2.ats.ucla.edu</target>
<description>
Ab initio quantum chemistry package
Instructions to users of Q-Chem: There are two arguments, namely the inputfile name and
scratch directory. The second argument is already added by default. Users need to add
only the input file name in the argument.
</description>
<jobName>Qchem-Hoffman-Parallel</jobName>
<executable visible="true">/u/local/apps/qchem/bin/qchemgrid</executable>
<defaultArgument visible="false"></defaultArgument>
<argument></argument>
<directory></directory>
<environment visible="false">QC /u/local/apps/qchem/ QCPLATFORM LINUX_Ix86 QCLOCALSCR $TMPDIR
QCSCRATCH /work QCAUX /u/local/apps/qchem/aux ONEEXE -DONEEXE</environment>
<stdin visible="true">/dev/null</stdin>
<stdout visible="false">stdout</stdout>
<stderr visible="false">stderr</stderr>
<jobType visible="true">mpi</jobType>
<count>1</count>
<maxTime>24</maxTime>
<maxMemory>60</maxMemory>
<project></project>
<scheduler visible="false">SGE</scheduler>
</app>
[edit] Image
- The following image shows the page created by the above Q-Chem_job.xml example
- Notice how the page is contained in the "Job Parameters" tab
