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ChemShell

ChemShell is a script-based chemistry code focusing on hybrid QM/MM calculations with support for standard quantum chemical or force field calculations. There are two versions: an older Tcl-based version Tcl-ChemShell and a more recent python-based version Py-ChemShell.

The advice from https://www.chemshell.org/licence on the difference is:

We regard Py-ChemShell 19.0 as suitable for production calculations on materials systems, although you will find its feature set is more limited than Tcl-ChemShell. We do not currently recommend Py-ChemShell for calculations on biological systems, as automated import of biomolecular force fields is scheduled for a future release.

Using ChemShell on ARCHER2

Warning

The python-based version of ChemShell is not yet available on ARCHER2

The python-based version of ChemShell is open-source and is freely available to all users on ARCHER2.

The older version of Tcl-based ChemShell requires a license. Users with a valid license should request access via the ARCHER2 SAFE.

Running parallel ChemShell jobs

The following script will run a pure MPI Tcl-based ChemShell job using 8 nodes (128x8 cores).

We are working with the ChemShell developers to make ChemShell available on the full system as soon as possible.

#!/bin/bash

# Slurm job options (job-name, compute nodes, job time)

#SBATCH --job-name=chemshell_test
#SBATCH --time=00:20:00
#SBATCH --nodes=1
#SBATCH --tasks-per-node=8
#SBATCH --cpus-per-task=128

# Replace [budget code] below with your project code (e.g. t01)
#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

# Setup the job environment (this module needs to be loaded before any other modules)

module restore PrgEnv-gnu
module load tcl-chemshell

# Set the number of threads to 1
#   This prevents any threaded system libraries from automatically
#   using threading.
export OMP_NUM_THREADS=1

  srun --distribution=block:block --hint=nomultithread chemsh.x input.chm > output.log