Reactive Molecular Dynamics Solver (URL)

Andrei V Smirnov

Molecular dynamics simulation for kinetic reactions and interfacial chemistry

SUB-DIRECTORIES:

• mp: multi-processor version with local time-stepping scheme
• sp: single processor version with standard time-stepping scheme
• doc: documents directory
• util: some utilities for pre- and post-processing

IMPORTANT FILES:

• remody.tgz: TAR-gzipped archive of multi-processor version with local time-stepping scheme
• doc/usersguide.pdf: User's Guide (PDF)
• doc/programmersguide.pdf: Programmer's Guide (PDF)
• doc/html/index.html: Source-code documentaiton (HTML)

RETRIEVING FROM ARCHIVE:

tar xvzf remody.tbz

COMPILING:

Single processor version:

cd sp; make

Multi processor version:

cd mp; make

CONFIGURING INPUT:

Edit the input XML file (see documentation in /doc).

RUNNING DEMOS:

GUI version:

cd run; ./gui -f syngas.xml

Batch job:

cd mp/run; ./job

DOCUMENTATION:

HTML

PDF

User Guide

Programmer's Guide