ChemShell
Useful Links
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
