Create/edit configuration file (e.g. test.cfg) a. Set the application parameters b. Set the job sizes

Edit sites.xml: a. Set the path to your scratch directory b. Set the path to your output directory c. Set the project number

Run daxgen.py to generate workflow in a given directory (e.g. myrun):

$ python daxgen.py test.cfg myrun

to vary temperature

or

$ python daxgen.py --synthetic test.cfg myrun

to generate a synthetic version of workflow.

or

$ python daxgenQ.py testQ.cfg myrun

to vary hydrogen charge.

Run plan.sh to plan workflow:

$ ./plan.sh myrun

NOTE: be sure to have all pfns in tc.txt file set to pegasus(-mpi)-keg when planning a synthetic workflow.

Get NERSC grid proxy using:

$ myproxy-logon -s nerscca.nersc.gov:7512 -t 720 -T -l YOUR_NERSC_USERNAME

Follow output of plan.sh to submit workflow

$ pegasus-run myrun/submit/.../run0001

Monitor the workflow:

$ pegasus-status -l myrun/submit/.../run0001