NERSCPowering Scientific Discovery Since 1974

Doug McCune

FES Requirements Worksheet

1.1. Project Information - Title

Document Prepared By

Doug McCune

Project Title

Title

Principal Investigator

Doug McCune

Participating Organizations

 

Funding Agencies

 DOE SC  DOE NSA  NSF  NOAA  NIH  Other:

2. Project Summary & Scientific Objectives for the Next 5 Years

Please give a brief description of your project - highlighting its computational aspect - and outline its scientific objectives for the next 3-5 years. Please list one or two specific goals you hope to reach in 5 years.

3. Current HPC Usage and Methods

3a. Please list your current primary codes and their main mathematical methods and/or algorithms. Include quantities that characterize the size or scale of your simulations or numerical experiments; e.g., size of grid, number of particles, basis sets, etc. Also indicate how parallelism is expressed (e.g., MPI, OpenMP, MPI/OpenMP hybrid)

 

3b. Please list known limitations, obstacles, and/or bottlenecks that currently limit your ability to perform simulations you would like to run. Is there anything specific to NERSC?

 

3c. Please fill out the following table to the best of your ability. This table provides baseline data to help extrapolate to requirements for future years. If you are uncertain about any item, please use your best estimate to use as a starting point for discussions.

Facilities Used or Using

 NERSC  OLCF  ACLF  NSF Centers  Other:  

Architectures Used

 Cray XT  IBM Power  BlueGene  Linux Cluster  Other:  

Total Computational Hours Used per Year

 Core-Hours

NERSC Hours Used in 2009

 0 Core-Hours

Number of Cores Used in Typical Production Run

 

Wallclock Hours of Single Typical Production Run

 

Total Memory Used per Run

 GB

Minimum Memory Required per Core

 GB

Total Data Read & Written per Run

 GB

Size of Checkpoint File(s)

 GB

Amount of Data Moved In/Out of NERSC

 GB per  

On-Line File Storage Required (For I/O from a Running Job)

 TB and  Files

Off-Line Archival Storage Required

 TB and  Files

Please list any required or important software, services, or infrastructure (beyond supercomputing and standard storage infrastructure) provided by HPC centers or system vendors.

 

4. HPC Requirements in 5 Years

4a. We are formulating the requirements for NERSC that will enable you to meet the goals you outlined in Section 2 above. Please fill out the following table to the best of your ability. If you are uncertain about any item, please use your best estimate to use as a starting point for discussions at the workshop.

Computational Hours Required per Year

 

Anticipated Number of Cores to be Used in a Typical Production Run

 

Anticipated Wallclock to be Used in a Typical Production Run Using the Number of Cores Given Above

 

Anticipated Total Memory Used per Run

 GB

Anticipated Minimum Memory Required per Core

 GB

Anticipated total data read & written per run

 GB

 

 

Anticipated size of checkpoint file(s)

 GB

Anticipated Amount of Data Moved In/Out of NERSC

 GB per  

Anticipated On-Line File Storage Required (For I/O from a Running Job)

 TB and  Files

Anticipated Off-Line Archival Storage Required

 TB and  Files

4b. What changes to codes, mathematical methods and/or algorithms do you anticipate will be needed to achieve this project's scientific objectives over the next 5 years.

4c. Please list any known or anticipated architectural requirements (e.g., 2 GB memory/core, interconnect latency < 1 μs).

4d. Please list any new software, services, or infrastructure support you will need over the next 5 years.

 

4e. It is believed that the dominant HPC architecture in the next 3-5 years will incorporate processing elements composed of 10s-1,000s of individual cores, perhaps GPUs or other accelerators. It is unlikely that a programming model based solely on MPI will be effective, or even supported, on these machines. Do you have a strategy for computing in such an environment? If so, please briefly describe it.

 

New Science With New Resources

To help us get a better understanding of the quantitative requirements we've asked for above, please tell us: What significant scientific progress could you achieve over the next 5 years with access to 50X the HPC resources you currently have access to at NERSC? What would be the benefits to your research field if you were given access to these kinds of resources?

Please explain what aspects of "expanded HPC resources" are important for your project (e.g., more CPU hours, more memory, more storage, more throughput for small jobs, ability to handle very large jobs).