Table of Contents
The DL_POLY Tutorial
Programme
Part 1
DL_POLY Background
DL_POLY Versions
The DL_POLY Force Field
DL_POLY Force Field
DL_POLY Force Field
Boundary Conditions
Algorithms and Ensembles
DL_POLY_2&3 Differences
DL_POLY_2 Spin-Offs
The DL_POLY Java GUI
The DL_POLY Java GUI
DL_POLY People
Information
Part 2
Criteria for Assessing Parallel Strategies
Scaling in Parallel Computing
Performance Parameters
Performance Parameters
Key Stages in MD Simulation
Basic MD Parallelization Strategies
Replicated Data
Replicated Data MD Algorithm
PPT Slide
PPT Slide
Replicated Data MD Algorithm
Replicated Data MD Algorithm
Link Cell Algorithm
Domain Decomposition MD
Domain Decomposition MD
PPT Slide
PPT Slide
Domain Decomposition MD
Domain Decomposition MD
Part 3
Itinerary
Parallel Force Calculation
Scheme for Distributing Bond Forces
DL_POLY_3 and Bond Forces
Nonbonded Forces: RD Verlet List
The SHAKE Algorithm
Parallel SHAKE
Parallel SHAKE
Parallel SHAKE
Parallel SHAKE
Parallel SHAKE
The Ewald Summation
Parallel Ewald Summation
PPT Slide
Smoothed Particle-Mesh Ewald
SPME: Spline Scheme
SPME: Building the Arrays
SPME: Comments
Part 4
HPCx Miscellanea
Compiling DL_POLY on HPCx
Running DL_POLY on HPCx
Running DL_POLY on HPCx
DL_POLY Directories
DL_POLY I/O Files
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
DL_POLY_3 on HPCx
Part 5
GUI Overview
GUI Appearance
Invoking the GUI
Compiling/Editing the GUI
Menus Available
Using the Menus
A Typical GUI Panel
Part 6
“Hands-On Session”
Hands-on Session Info
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