Advanced User Support -Update

Amit MajumdarSDSC

OutlineRecap of AUS from PY04 IPP

Operational Activities

AUS.ASTA

AUS.ASP

AUS.ASEOT

Recap of AUS from PY04 IPP

I. Advanced Support for TeraGrid Applications (AUS.ASTA)

II. Advanced Support for Projects (AUS.ASP)

III. Advanced Support for EOT (AUS.ASEOT)

I. Advanced Support for TeraGrid Applications (AUS.ASTA)

1. Users can request ASTA as a part of their TRAC resource allocation proposal1. Quarterly TRAC 2. Reviewed by TRAC members and recommendation score provided3. Scores taken into account to select ASTA projects4. Other criteria –

1. well defined work plan 2. matching of AUS staff to project3. interest of PI staff

2. Startup/Supplemental ASTA – new concept (Startup cap 0.25 FTE)3. Elevating a regular user support activity to be ASTA

1. The scope of a regular user support activity becomes Startup/Supplemental ASTA level 2. PI requests startup ASTA or TRAC ASTA at the next quarterly (user support not interrupted)

4. ~ 15 FTE

Deliverable Sites Key metric Due dateASTA projects in progress

All Track initiation, completion, reporting while maintaining 25 ASTAs

Starting Q3, PY04

Facilitate science highlights

All Maintain rate of science highlights starting Q2 to target of 20

By Q4, PY04

II. Advanced Support for Projects (AUS.ASP)1. Foundation work : e.g. installation of complex software, and associated

debugging, optimizing, and interaction with users• Carried out by AUS staff who have expertise in specific domain science

2. Projects of importance to many (~10) users or user groups• Identified jointly by AUS POCs, AUS staff, users, other TG WGs (XS, US, SGW)• Example projects:

• porting, optimizing, and benchmarking widely used scientific applications on TeraGrid machines and providing well documented information for users

• providing, usage based, technical documentation on effective use of profiling, tracing tools on TeraGrid machines for single processor and/or parallel performance optimization

• enabling users on Track2 systems by analyzing, benchmarking hybrid programming techniques, multi-core programming techniques

• providing usage-based visualization, workflow, data analysis/transfer use cases

3. Construct exemplary scenarios of TeraGrid use for the guidance of users who undertake new projects

4. ~8 FTEsDeliverable Sites Key metric Due date3 ASP All Each ASP useful to

10 usersBy Q4, PY04

5 exemplary cases All 5 cases are documented for users

By Q4, PY04

III. Advanced Support for EOT (AUS.ASEOT)

1. Prepare and deliver advanced HPC/CI topics in workshops etc.2. Provide outreach to user community about AUS3. Work with EOT and XS WGs in promoting petascale TG users4. Interaction with other (e.g. Datanet etc.) NSF funded CI projects and NSF

directorates5. ~4 FTE

Deliverable Sites Key metric Due dateUser participation in XS-WG, RP petascale user groups

All Track participation of 10 PetaApps, SDCI groups

Starting Q2, PY04 and by Q4, PY04

Prepare/teach advanced HPC/CI

All Contribute to 6 such workshops/trainings

By Q4, PY04

Workshops/BOFs/panels on petascale

All Host two of these By Q4, PY04

Workshop on TeraGrid support for other NSF programs

All Host one such workshop By Q4, PY04

Operational Activities AUS POCs from every RP site

o Biweekly meeting – for management, IPP, reporting, matching of staff to projects etc.

AUS technical staffo Biweekly technical tele/webconference on ASTA and other

projects (about 40 attendees; using readytalk)o 3 presentations so far by 9 AUS staff

o Technical insight gained by all the staffo Learning about AUS staff expertise

o AUS.ASP telecons, discussions, contacting PIso Created AUS allocation for staff to use for AUS work

aus@teragrid.org email list – has all the AUS staff (total 58 or so) Wiki webpage has all the telecon minutes, project description etc

ASTAs from September 2008 TRAC# PI name SUs Reco AUS staff

1 T. Jordan 26,020,240

3 Cui (SDSC 40%), Urbanic (PSC 25%), Kim(TACC 15%), Wong (NICS 10%), Bock (NCSA)

2 K. Mahesh 1,516,00 3 Tatineni (SDSC 20%), Crosby (NICS 5%),Cazes (TACC 5%)

3 I. Oleynik 0 0 PI has continuing ASTA; will address later

4 A. Roitberg 3,824,760 2 Walker (SDSC 25%), Pamidighantam (NCSA 10%), Halloy (NICS 5%)

5 G. Voth 26,275,000

3 Blood (PSC 20%), Heryadi (NCSA 10%), Crosby (NICS 10%), Peterson (TACC 10%)

6 M. Buehler 250,000 0 Walker (SDSC 15%), Heryadi (NCSA 10%)

7 R. Durisen 490,500 2 Berry (IU 50%)

8 S Elghobashi* 403,000 3 Pekurovsky (SDSC 15%), Jana (PSC 15%)

9 P. Mankoo 0 0 Will talk to PI regarding startup

10 Papavassiliou* 301,007 3 Reddy (PSC 15%)

11 L. Van Einde 500,000 3 Choi (SDSC 20%), Halloy (NICS 5%), Cazes (TACC 5%)

12 N. Zabaras ! 200,000 0 Jundt (LSU 20%) (possibly no go)

Startup/Supplemental ASTAs (in Nov)# PI Name FIeld AUS Staff

1 K. Schulten Molecular Dynamics Milfeld (5%), Koesterke (25%), Liu (20%),TACC

2 M. Miao and A. Janotti Materials Science Heryadi (25%, NCSA), Vanomoer (NCSA), Liu (10%, TACC)

3 A. Ferrante CFD/DNS/turbulence Taha (20%, NCSA), Pekurovsky (SDSC, 15%), Bock (NCSA), Peterson (5%, TACC), Crosby (5% NICS)

4 F. Tabakin Quantum Computing Gomez (25%, PSC)

5 H. Karimabadi Space Physics Tatineni (SDSC)

6 G. Hong ! Atmos Science Waiting PI response – possibly no go

Multiple other startup/supplemental ASTA requests in the work

December, 2008 ASTA requests for review# PI Name Field

1 Cyrus K. Aidun/Georgia Tech Lattice Boltzman/FEM fluid-structure

2 Tom Cheatham/U.Utah Molecular Dynamics

3 Francois Gygi/UCD Molecular Dynamics

4 Kenneth Jansen/RPI CFD

5 Chris Van de Walle/UCSB Materials Science

6 Sidney Yip/MIT Materials Science

7 Fuqing Zhang/Penn State Hurricane simulation

o If they all become ASTA projects, total of TRAC and startup/supplemental ASTAs by January will be approx. 25 (target was 25 by third quarter)

o Impact of ASTAs as important as meeting the target number

o Outreach for ASTAs via news to users and targeted emails

AUS.ASP

• Starting two projects (will describe one here)

• AUS Molecular Dynamics project• AUS staff pool has MD experts and perf tools experts• Project

– Port, benchmark, profile widely use MD codes (NAMD, AMBER, GROMACS, CHARMM, LAMMPS etc.) on various TG machines

– Assumption: user knows which MD code to use and has experience with MD codes – need help in choosing machine

– (if user needs help in deciding which MD code to use – ASTA project)– In a technical doc provide scaling, performance (profiling) results of various

benchmarks on various TG machines– Provide compiler, environment options (mvapich version) etc

AUS.MD project

• Benefit to Molecular Dynamics user community– Optimized versions installed consistently and checked across TG machines– User knows which machine and how much allocation to request for MD– Users can install their own version and cross check– TRAC reviewers can cross check allocation proposal claims– Educate (non-HPC expert) MD users about scaling, performance etc.– Use information in training classes– Give feedback to developers (some AUS staff part of development teams)

AUS.MD project• User input is important for such projects• Contacted :

– Klaus Schulten (UIUC) – Adrian Roitberg (U. Florida) – Greg Voth (U. Utah) – Tom Cheatham (U. Utah) – Andy McCammon (UCSD) – Carlos Simmerling ( Stony Brook U.) – Michael Klein (U. Penn)– Benoit Roux (U. Chicago)– Aleksei Aksimentiev (UIUC)– Charlie Brooks (U. Michigan)

– David Case (Rutgers) – Michael Crowley (NREL)

– Michael Feig (Michigan State U.)

AUS.MD project

• Seven replies so far with detail comments/suggestions– All very encouraging – “extremely important” ,“excellent idea”,

“worthwhile important endeavor”, “be careful with the politics” etc.– Some offered to get involved in identifying benchmarks– Suggested to get input from MD community to make sure right

benchmarks are chosen– Suggested to realize that scaling is not the main focus – some that

scale doesn’t handle “restraints”– Suggested to be ongoing project instead of one time effort since

codes/HW changes– Other comments

AUS.ASEOT

• Ongoing advanced HPC/CI training at various RP sites• ACS symposium entitled "Advancing Computational

Chemistry with High Performance Computing: From the Workstation to the Petascale and Beyond“ (Walker, Brown, Cheatam hosts)

• Petascale FT workshop with BlueWaters team• Outreach for ASTA/AUS• XSWG, RP petascale user group participation/hosting