Software at OSC

Software by Field
• Biosciences
• Chemistry
• Structural Mechanics
• Fluid Dynamics
• Programming
• Visualization

Software by System
• BALE
• Glenn

Related Links

• Supercomputing
• Support
• Get a New OSC Account
• Available Hardware
• Training
• Accounts
• Statewide Software
• Manuals
• Consult
• Notices

ChemTools

Introduction

ChemTools is a suite of commands that constructs PBS batch scripts and submits those scripts to the queuing system. The objectives are to provide simple command line interfaces for batch jobs of popular computational chemistry softwares and to hide the details of batch scripts from users. These softwares are supported: Amber, GAMESS, Gaussian, MacroModel, NAMD, NWChem, and TURBOMOLE.

Version

The latest version is currently available at OSC.

Availability

ChemTools is available on the Glenn Cluster and the BALE Cluster.

Usage

Users are not required to complete a license agreement.

Location

The root of the ChemTools directory tree is /usr/local/chemtools/.

Execution

ChemTools usage is controlled via modules. Load one of the ChemTools modulefiles at the command line, in your shell initialization script, or in your batch scripts, for example:

module load chemtools

Examples

To request one full new dual node for the maximum walltime: 168 hrs, 21 GB (2688 MW) of such a node's max of 24 GB of memory (3 GB of memory overhead is a guess) and all 8 of such a node's processors:

subgauss jobname 168:00:00 2688 8

Documentation

General documentation is available in the Computational Chemistry Workshop materials and from the manual command after the ChemTools module has been loaded, e.g.: man subtm.