POLYRATE

Overview

POLYRATE is an application for calculating chemical reaction rates of polyatomics.

Version 2008 of POLYRATE has been installed with Intel compiler version 11.1, without the optional VTST for barrier-less association reaction with variable reaction coordinate and multifaceted dividing surface.

Restrictions on use

POLYRATE is a licensed application as described here. If you are covered by an appropriate license please email its-ri-team@manchester.ac.uk to find out how to get access to POLYRATE.

Set up procedure

Before using POLYRATE load the module apps/intel-11.1/polyrate/2008, i.e. enter

module load apps/intel-11.1/polyrate/2008

Running the application

Before using POLYRATE load the appropriate module as described above. POLYRATE executables are serial, and should not be submitted using the mpirun or mpiexec command.

Serial batch job submission

1. An example batch submission script to run the executable polyrate2008.ho2.serial.exe:

### SGE Job Stuff
#$ -cwd
#$ -V

polyrate2008.ho2.serial.exe

2. Submit with the command: qsub scriptname

Further info

POLYRATE website

Updates

None at this time.