Introduction

Preparing to run ohmms applications

When configuration and compilation is completed, an executable ohmmsapp is created in build/bin directory. The binary can be used to perform generic MD simulations using one of the interatomic potentials chosen at the configuration step.

As other applications, ohmmsapp needs input information to do something. The input files are categorized into particleset, potential, and main.

  • The files in potential class are usually fixed by their implementations.

  • The main and particleset files can be modified for any problem as far as they follow the rules ohmmsapp can understand.

  • A main input xml file contains either embeded node for particleset or a link to an external file.

  • There are few file formats for the particleset that ohmms can understand and they are explained in coming soon.

A tar-gziped file is available for the listed examples. For more information on the rules for the main and particleset files, check out users' guide.

[Note] Note

Non standard files (e.g., MEAMPOT.Si) may appear as missing links due to the server settings. The website will be transferred to an apache server soon.

Table 1. Input Categories

class functions examples
main main input file in xml containing the data and instructions for simulations.  
particleset define a set of particles whose properties are to be simulated.  
potential input files for model Hamiltonians. Their formats can vary widely.  
kpoint input/output files for k-point sets and symmetry analysis of a supercell.  

Translating old xml files

Transformations of the xml files for the previous version can be done by using an xslt processor, such as xsltproc. Consult DocBook XSL: The Complete Guide for xslt processors. Usage with xsltproc and tidy (to make the output.xml more readable) is


  xsltproc convert_v0.2.3.xsl input.xml | tidy --indent yes -xml > output.xml

convert_v0.2.3.xsl is included in Ohmms-Example package or can be downloaded here.

Other useful xslt stylesheet is for external input files for particle sets. Use convert_ptclset.xsl included in Ohmms-Example package or download here. The usage is similar:


  xsltproc convert_ptclset.xsl input.xml | tidy --indent yes -xml > output.xml

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$Date: 2004/07/23 16:39:36 $ Home  
Copyright © 2004 Jeongnim Kim.