Table of Contents
Application Performance on High-End and Commodity-class Computers
Outline
Scientific Computing - Cost Effectiveness & Dependencies
Cluster Computing -Where Do Clusters Fit?
What is Driving Commodity Clusters?
Daresbury Beowulf Project
High-end Commodity-based Systems
Joint Research Equipment Initiative (JREI)
Beowulf Chemistry Sites
Technical Progress in 2000/2001
Commodity Systems (CSx) Prototype / Evaluation Hardware
High-End Systems
SPEC CPU 2000 - Floating point Benchmark Suite (SPECfp2000)
SPEC CPU 2000 - SPECfp2000 Values relative to Compaq Alpha ES40/833
The GAMESS-UK Benchmark
STREAM: Measured Sustainable Memory Bandwidth in HPC (TRIAD)
Interconnect Comparison - MPI
Communications Benchmark PMB: Pallas MPI Benchmark Suite (V2.2)
PingPong Performance
MPI_allreduce Performance
Beowulf Prototype Systems: CS-0 and CS-1
Beowulf Prototype Systems: CS-2
QSNet Alpha/LINUX Cluster
Application Codes
DL_POLY: A Parallel Molecular Dynamics Simulation Package
DL_POLY Parallel Benchmarks (Cray T3E/1200)
DL_POLY: Cray/T3E, High-end and Commodity-based Systems I.
DL_POLY: Cray/T3E, High-end and Commodity-based Systems II.
DL_POLY: Cray/T3E, High-end and Commodity-based Systems III.
Vampir
CHARMM
Distributed Data SCF
GAMESS-UK
Global Arrays
PeIGS 3.0 Parallel Performance
Parallel Implementations of GAMESS-UK
GAMESS-UK ?SCF Performance Cray T3E/1200E, High-end and Commodity-based Systems
?SCF Performance - Cray T3E/1200E , SGI Origin3800/R14k-500 and Compaq AlphaServer SC/667
GAMESS-UK. DFT B3LYP Performance Cray T3E/1200, High-end and Commodity-based Systems
GAMESS-UK. DFT B3LYP Performance The Cray T3E/1200 and High-end Systems
Auxilliary Basis Coulomb Fit (I)
Auxilliary Basis Coulomb Fit (ii)
GAMESS-UK: DFT HCTH on Valinomycin. Impact of Coulomb Fitting: Cray T3E/1200, High-end and Commodity Systems
GAMESS-UK: DFT HCTH on Valinomycin. Impact of Coulomb Fitting: Cray T3E/1200, Cray Alpha Cluster/833 and Compaq AlphaServer SC/667
GAMESS-UK: DFT HCTH on Valinomycin. Speedups for both Explicit and Coulomb Fitting.
DFT HCTH Performance : Valinomycin
Case Studies - Zeolite Fragments
GAMESS-UK: DFT S-VWN Impact of Coulomb Fitting: Compaq AlphaServer SC /833
DFT Coulomb Fit - GAMESS-UK
DFT JFit Performance : Si26O37H36
DFT BLYP Gradient: Cray T3E/1200, IBM SP/WH2 and Beowulf Systems
MP2 Gradient Algorithms
Performance of MP2 Gradient Module Cray T3E/1200, High-end and Commodity- based Systems
SCF Analytic 2nd Derivatives Performance Cray T3E/1200, High-end and Commodity-based Systems
CRYSTAL98: Periodic SCF for MgO and TiO2
CRYSTAL - 2000
CASTEP - The UK Car-Parrinello Consortium
CASTEP 4.2 - Parallel Benchmark
CPMD - Car-Parrinello Molecular Dynamics
ANGUS: Combustion modelling (regular grid) The Cray T3E/1200, IBM SP/WH2 and Beowulf Systems
ANGUS: Combustion modelling (regular grid) Memory Bandwidth Effects: The IBM SP and Alpha Linux System
FLITE3D: An Industrial Aerospace Code
Atmospheric Climate Modelling
Beowulf Comparisons with the T3E & O3800/R14k-500
Collaborations: Performance Modelling
Performance Analysis of GA-based Applications using Vampir
Performance analysis of GA-based applications using the Vampir tool
Vampir Features
Vampir Displays
Timeline Display (Message Info)
Vampirtrace
Vampirtrace
Vampirtrace API
Instrumenting single-sided memory access
Runtime tracing options
GAMESS-UK / Si8O25H18 : 8 CPUs: One DFT Cycle
GAMESS-UK / Si8O25H18 : 8 CPUs
Performance Analysis of GA-based Applications using Vampir - Summary
Summary
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