Simulation of Chemical Reactor Performance A GridEnabled Application

1
Simulation of ChemicalReactor Performance A
Grid-Enabled Application

• Kenneth A. Bishop
• Li Cheng
• Karen D. Camarda
• The University of Kansas
• kbishop_at_ku.edu

2
Presentation Organization

• Application Background
• Chemical Reactor Performance Evaluation
• Grid Assets In Play
• Hardware Assets
• Software Assets
• Contemporary Research
• NCSA Chemical Engineering Portal Application
• Cactus Environment Application

3
Chemical Reactor Description
O-Xylene Air Mixture
Phthalic Anhydride
4
Simulator Capabilities

• Reaction Mechanism Heterogeneous Or
  Pseudo-homogeneous
• Reaction Path Three Specie Or Five Specie Paths
• Flow Phenomena Diffusive vs Bulk And Radial vs
  Axial
• Excitation Composition And/Or Temperature

5
Chemical Reactor Start-up
CENTER
TEMPERATURE
RADIUS
TUBE
AXIAL POSITION
ENTRANCE
EXIT
INITIAL CONDITION FEED NITROGEN
FEED TEMP. 640 K COOLANT
TEMP. 640 K FINAL CONDITION FEED 1
ORTHO-XYLENE FEED TEMP. 683 K COOLANT
TEMP. 683 K
6
Reactor Start-up t 60
LOW
HIGH

7
Reactor Start-up t ?
LOW
HIGH

8
Grid Assets In Play - Hardware

• The University of Kansas
• JADE O2K 6 250MHz, R10000, 512M RAM
• PILTDOWN Indy 1 175MHz, R4400, 64M RAM
• Linux Workstations
• Windows Workstations
• University of Illinois (NCSA)
• MODI4 O2K 48 195MHz, R10000, 12G RAM
• Linux ( IA32 968 IA64 256 Clusters)
• Boston University
• LEGO O2K 32 195MHz, R10000, 8G RAM

9
Grid Assets In Play - Software

• The University of Kansas
• IRIX 6.5 Globus 2.0 (host) COG 0.9.13 Java
  (client) Cactus
• Linux Globus 2.0 (host) COG 0.9.13 Java
  (client) Cactus
• Windows 2K COG 0.9.13 (client) Cactus
• University of Illinois (NCSA)
• IRIX 6.5 Globus 2.0 (host) COG 0.9.13 (client)
  Cactus
• Linux Cactus
• Boston University
• IRIX 6.5 Globus 1.1.3 (host) COG 0.9.13
  (client) Cactus

10
Research Projects

• Problem Complexity Initial (Target)
• Pseudo-homogeneous (Heterogeneous) Kinetics
• Temperature And Feed Composition Excitation
• 1,500 (70,000) grid nodes 200 (1,000) time
  steps
• Applications
• Alliance Chemical Engineering Portal Li Cheng
• Thrust Distributed Computation Assets
• Infrastructure Method of Lines, XCAT Portal,
  DDASSL
• Cactus Environment Karen Camarda
• Thrust Parallel Computation Algorithms
• Infrastructure Crank-Nicholson, Cactus, PETSc

11
ChE Portal Project Plan

• Grid Asset Deployment
• Client KU
• Host KU or NCSA or BU
• Grid Services Used
• Globus Resource Allocation Manager
• Grid FTP
• Computation Distribution (File Xfer Load)
• Direct to Host Job Submission (Null)
• Client- Job Submission Host- Simulation
  (Negligible)
• Client- Simulation Host- ODE Solver (Light)
• Client- Solver Host- Derivative Evaluation
  (Heavy)

12
ChE Portal Project Results

• Run Times (Wall Clock Minutes)
• Load\Host PILTDOWN JADE MODI4
• Null 76.33 22.08 7.75
• Negligible NA 27.76 8.25
• Light NA 35.08 13.49
• Heavy 2540 NA 15.00
• 211,121 Derivative Evaluations
• Exceeded Interactive Queue Limit After 3 Time
  Steps (10,362 Derivative Evaluations)

13
ChE Portal Project Conclusions

• Conclusions
• The Cost For The Benefits Associated With The Use
  Of Grid Enabled Assets Appears Negligible.
• The Portal Provides Robust Mechanisms For
  Managing Grid Distributed Computations.
• The Cost Of File Transfer Standard Procedures As
  A Message Passing Mechanism Is Extremely High.
• Recommendation
• A High Priority Must Be Assigned To Development
  Of High Performance Alternatives To Standard File
  Transfer Protocols.

14
Cactus Project Plan

• Grid Asset Deployment
• Client KU
• Host NCSA (O2K, IA32 Cluster, IA64 Cluster)
• Grid Services Used
• MPICH-G
• Cactus Environment Evaluation
• Shared Memory Message Passing
• Problem Size 5x105 1x108 Algebraic Equations
• Grid Assets 0.5 8.0 O2K Processor Minutes
• 0.1 4.0 IA32 Cluster Processor
  Minutes
• Application Script Use

15
Cactus Project Results
16
Cactus Project Conclusions

• Conclusions
• The IA32 Cluster Outperforms O2K On The Small
  Problems Run To Date. (IA32 Faster Than O2K
• IA32 Speedup Exceeds O2K Speedup.)
• The Cluster Computations Appear To Be Somewhat
  Fragile. (Convergence Problems Encountered Above
  28 Cluster Node Configuration Similar (?)
  Problems With The IA64 Cluster.)
• The Grid Service (MPICH-G) Evaluation Has Only
  Begun.
• Recommendations
• Continue The Planned Evaluation of Grid Services.
• Continue The Planned IA64 Cluster Evaluation.

17
Overall Conclusions

• The University Of Kansas Is Actively Involved In
  Developing The Grid Enabled Computation Culture
  Appropriate To Its Research Teaching Missions.
• Local Computation Assets Appropriate To Topical
  Application Development And Use Are Necessary.
• Understanding Of And Access To Grid Enabled
  Assets Are Necessary.