My_condor_submit: example 2

# Specify the executable to run
Executable = siesta
# Instruct condor to not tell us the outcome from the job by email
Notification = NEVER

# Specify which file to use for stdin and stdout
GlobusRSL = (stdin=chlorobenzene.dat)(stdout=chlorobenzene.out)

# Force overwriting when uploading / downloading files
SForce = true

# Specify an SRB collection to get the relevant executable from
pathToExe = /home/codes.eminerals/siesta/
# Specify a list of machines that we are happy to submit to
preferredMachineList = lake.bath.ac.uk lake.esc.cam.ac.uk lake.geol.ucl.ac.uk pond.esc.cam.ac.uk
# Specify the type of machine to be submitted to
# (throughput for a condor pool and performance for a cluster)
jobType = performance
# Specify how many processors to use on the remote machine
numOfProcs = 1

# Specify a metadata study to create a dataset within
RStudyId = 1010
# Create and name a metadata dataset to contain data objects
RDatasetName = "chlorobenzene on clay surface"

# Specify an SRB collection to do some transfers to / from
Sdir = /home/user01.eminerals/clay_surface/
# Specify that we want to get every file from within this collection
Sget = *

# Specify another SRB collection to do some transfers to / from
Sdir = /home/user01.eminerals/chlorobenzene
# Specify that we want to put all local files into the specified collection
Sput = *

# Create and names a metadata data object
Rdesc = "chlorobenzene molecule on clay surface: first test"
# Specify metadata to get with Agent-x (Tied to the previous Sdir line)
# Get environment metadata
GetEnvMetadata = true
# Get default metadata from the specified file
AgentXDefault = pcbprimfixed.xml
# Get z coordinate information and store as zCoordinate in the metadata
# database
AgentX = zCoordinate, pcbprimfixed.xml:/molecule[1]/atom[last]/zCoordinate
# Get lattice vector information and store in the metadata database
AgentX = latticeVectorA, pcbprimfixed.xml:/Module/LatticeVector[1]
AgentX = latticeVectorB, pcbprimfixed.xml:/Module/LatticeVector[2]
AgentX = latticeVectorC, pcbprimfixed.xml:/Module/LatticeVector[3]
# Get the final energy from the file and store in the metadata database
AgentX = finalEnergy, pcbprimfixed.xml:/Module[last]/PropertyList[title='Final Energy']/Property[dictRef='siesta:Etot']
# Store an arbitrary string of metadata
MetadataString = arbString1, "Frst test of molecule height and z separation"

# Leave the code's stderr on the remote machine, to be uploaded to the SRB
# at job end
Transfer_Error = false

# End the file (taken from the condor input file)
queue

This page shows a more complex example than example 1, and includes the components of example 1. This script contains near the top parameters for the metascheduling task, including a list of specified resources to be used (preferredmachineList) and the type of job (jobType). The script involves creation of a metadata dataset. It also contains commands to use AgentX to obtain metadata from the xml file. In this case, the study concerns an investigation of how the energy of a molecule held over a mineral surface varies with its z coordinate and the repeat distance in the z direction (latticeVectorC).