ChemShell

Access

ChemShell is licensed software.

To request access to the module on ARCHER, please submit a request via SAFE with your licence details.

Running

To run ChemShell you need to add the correct module.

module load chemshell

will give you access to the ChemShell binary: chemsh.x.

An example ChemShell job submission script is shown below.

#!/bin/bash --login
#PBS -N chemshell_job
#PBS -V
#PBS -l walltime=[your walltime here, HH:MM:SS format]

# Change this the total number of nodes required (24 cores per node)
#PBS -l select=1

# Change this to your account code
#PBS -A [budget code]

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

module load chemshell

# ChemShell command given below
# Change the value of -n from 16 to the total number of cores you wish to employ
# and the arguments to chemsh.x to match your simulation
aprun -n 16 chemsh.x input.chm > output.log

# For task-farming calculations, the number of workgroups should be specified as below.
# See the ChemShell manual for further information about task-farming parallelisation.
# aprun -n 16 chemsh.x taskfarm.chm -nworkgroups 4 > taskfarm.log