Towhee

Overview

Towhee is a Monte Carlo molecular simulation code.

Version 8.1.0 is also installed and was compiled using Intel 17.0.7 compilers and the optimisation flags -O3 and -axCORE-AVX512,CORE-AVX2,AVX were used. It includes all the Utils and the forcefield binary.

Restrictions on use

All users may access Towhee. Please ensure you correctly cite your usage of this software as detailed in the Towhee Citation.

Set up procedure

To access the software you must first load the modulefile, note however, we now recommend loading module files within job submission scripts,.

module load apps/intel-17.0/towhee/8.1.0

Running the application

Please do not run Towhee on the login node. Jobs should be submitted to the compute nodes via batch.

Serial batch job submission

We now recommend loading loading module files within your job script.

Place all the input and other files required by your job into your working directory.

Then create a batch submission script, for example:

#!/bin/bash --login
#$ -cwd   #Use the current directory as the working directory.
module load apps/intel-17.0/towhee/8.1.0

towhee  towhee_file

Submit the jobscript using:

qsub scriptname

Parallel batch job submission

Towhee cannot run parallel jobs. It has not been compiled with mpi enabled because the software uses MPI only to spawn serial jobs. We strongly recommend the use of SGE Job Arrays for running multiple serial jobs.

Examples and ForceFields files

The install of Towhee has some examples and ForceFields files available.

To use the examples, copy the one you are interested in to your scratch area, e.g.:

cd scratch
cp -r $TOWHEE_EXAMPLES/Canonical_Ensemble/AVB1_Methane .

You can also make use of the ForceFields files located here:

$TOWHEE_HOME/ForceFields

Further info

Updates

Nov 2018 – 8.1.0 installed

Last modified on November 27, 2018 at 2:15 pm by Daniel Corbett