Future of High Performance Computing at UNB

Virendra Bhavsar & Chris MacPhee

Advanced Computational Research Laboratory (ACRL) Faculty of Computer Science University of New Brunswick Fredericton, NB

Hardware: Personnel:

ACRL Current Status

Symphony IBM SP3 (16 processors) Condor Cluster PC Cluster (82 processors) Virendra Bhavsar, Director Chris Macphee, TASP Sean Seeley, System Support

UNB Chemistry Dr. Scott Brownridge Dr. Larry Calhoun Andrew Flight Dr. Friedrich Grein Sophia Kondratova Andrew MacKay UNB Computer Science Dr. Eric Aubanel Adam Amos-Binks Lingke Bu Weibin Gao Sili Huang Dmitry Korkin Richard Xiao Lei Chris MacPhee Aihua Wang Jie Zhang

Users

UNB Mechanical Engineering Dr. Mohammad Bagher Ayani Dr. Mohammad Kermani Dr. Faysal El Khettabi Dr. Ilan Yaar UNB Other Dr. Evelyn Richards (Forestry) Dr. Robert Tenzer (Geodesy) UNB Physics Dr. Eugene K Ho Yue Li Dr. Zong-Chao Yan Jun-Yi Zhang MTA Chemistry Erin Green Mariana Di Laudo Shenna LaPointe Chester Weatherby Dr. Stacey Wetmore Sarah Whittleton UNBSJ Brian Robichaud (Computer Science) Mark Forrest (Computer Science) Shawn McGinn (Computer Science) Jason Mercer (SASE) Adam White (Computer Science) External Other Dr. Jalal Almhana (UdeM) Dr. Michael Clayton (Acadia)

Usage for 2002

UNBF - Chemistry UNBF - Computer Science UNBF - Geodesy & Geomatics Eng UNBF - Mechanical Engineering UNBF - Physics UNBF - Other UNBSJ - Sci, App Sci, & Eng External (MTA, UdeM, Acadia) Other (Workshops, Coursework)

Total Usage for 2000 – Present

8000 7000 6000 5000 4000 3000 2000 1000 0 O ct /0 0 D ec /0 0 Fe b /0 1 A pr /0 1 Ju n /0 1 A ug /0 1 O ct /0 1

Month

D ec /0 1 Fe b /0 2 A pr /0 2 Ju n /0 2 A ug /0 2 O ct /0 2 D ec /0 2

Condor Usage Condor Cluster

Hardware: 82 processors Software: Amber 7 Autodock Gaussian MCNP MPI / PVM (in progress) Provided 10,000 CPU hours via MCNP in 2 weeks!

Note: - Powerful for sequential jobs (3x more powerful than Symphony) - Inefficient for parallel jobs

Symphony

IBM SP3 (16 processors)

Immediate Future

ME Cluster

???

(64 processors)

TAPoR Cluster

???

(~32 processors)

ACRL N/W

1 Gbps to ITS / CA*net 3

ACRL's NOI

Advanced Computational Research Centre (ACRC) Possible Partners: Mount Allison University, National Research Council, New Brunswick Community Colleges & Companies, University de Moncton Configuration: Budget: 512 processors / 730 GB disk space 24 visualization workstations $250,000 in software (Gaussian, Portland Group Compiler, etc) ~$3,000,000

ACEnet Combined NOI

Partners: Configuration: Budget: Atlantic Canada Excellent Network (ACEnet) Combined CFI Proposal MUN (Mark Whitmore); Saint Francis Xavier University (Peter Poole) Saint Mary's University (David Clarke); UNB (Virendra Bhavsar) TBA ~$20,000,000

Future

1. Future Hardware/Software Requirements

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Hardware Requirements: Clusters? SMPs? High speed interconnect

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Software Requirements: Gaussian with Linda? Portland Compiler? 2. ACRL

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Advanced Computational Research Centre (ACRC)

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CFI Proposal –Scientific content, Equipment content, Budget, …

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Management Structure

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Sustainable model – Personnel, maintenance costs, travel, phones, etc.

3. Other Items