1. Introduction to XSEDE Resources HPC Workshop 08/21/2017

2. Running Jobs
Running jobs on HPC resources require knowledge of the resources needs and the resources that are available
Things to think about
Cores required
MPI processes (running across compute nodes)
Shared memory (one node)
Disk space
Where is your job being ran
Memory
Is memory per core use?
Shared memory?
Approximate CPU time
Check on your jobs periodical esp. if it is longer than normal

3. What is XSEDE?
eXtreme Science and Engineering Discovery Environment (XSEDE)
Formally TeraGrid
Virtual system providing researcher with computing resources. NSF Funded
A collection of digital resources and services
Supercomputers
Computing Clusters
Visualization resources
Large storage systems

4. XSEDE: Campus Champions
The Campus Champion Program
Campus representatives with knowledge of XSEDE resources
Provide information about HPC resources at XSEDE
Assistance researchers to obtain access and use XSEDE resources efficiently
UNT’s Campus Champions
Charles Peterson
DaMiri Young

5. XSEDE: Accounts Create an XSEDE User Portal account
From your account you can
Request allocations
Access your allocated resources
Register for training classes
Help Desk and User Forms
Keep your profile up to date in order to maintain and renew allocations
This includes publications from XSEDE resources

6. XSEDE: Current Resources
Compute Resources
Name
CPUs
Peak TFlops
Stampede2
285872
12800
Comet
47616
2000
XStream
1300
1002
SuperMIC
7200
925
Jetstream
15360
516
Wrangler
2304 62
Bridges Regular Memory
21056
894.6
Bridges Large Memory
160
895
Beacon
768
210
Visualization Resources
Name
CPUs
Peak TFlops
Maverick
2640 59

7. XSEDE: Requesting Allocations
Allocations are requested with the XSEDE online user portal
Resources are given to PIs of an approved (by XSEDE) project.
A PI needs to be a research at an institution, federal research labs or commercial organizations. A postdoc researcher can be a PI.
Students can be given accounts under a PI’s allocation
Allocation Metrics (SUs)
Service Units (SUs) are the units are allocation services. They are defined locally on each resource
Usually Based on CPU hours

8. XSEDE: Allocation Types
Trial
Resource Comet: 1000 SUs for 6 months
For rapid, but limit access
Startup
Fast way to get started
Recommended for new users
One year
200,000 CPU hours (resources may vary)
Education
Academic or training classes at a university
For academic courses or training classes
Research
Follow-ups after Startups
Committee will meet quarterly to review requests

9. XSEDE: Proposals Proposals are required for allocations
Startup and Educations are the easiest with the fastest approval time.
A short abstract is needed detailing research project
Research allocations require a well written proposal for approval by a XSEDE review panel

10. XSEDE: Software
There is software available for certain XSEDE resources
Amber, Boost,bowtie, NWChem, cufflinks, Gromacs, Gamess, Q-Chem, Quantum Espresso, R, Gaussian, and many others
Lists of each software available on each resource

11. XSEDE Mobile Mobile app for XSEDE
Interface with XSEDE services and get information
User News
Training courses
View allocations
Monitor resources and job status
Helpdesk tickets
Available on iOS and Android

12. Support XSEDE Help Desk Submit Tickets with problems with allocations
Each computing resource has a support staff
Training
Each XSEDE portal user has access to online training
Getting started with XSEDE
Getting Allocations/Writing proposals
Others
Hadoop
Cloud computing
Code improvement
Visualization
Parallel coding (OPENMP/MPI)

13. Test Case Program: NWChem Method: MP2/cc-pVQZ XSEDE Resource: Darter
Requested number of cores: 1600
Memory need: 20GB per core
Total wall time: 3.4 hours

14. Happy Computing! Questions?