Steps to enable the run of an old commercial perpetual license of Castep by Sergey:
Run the setrpaths command interactively on the login node:
https://docs.alliancecan.ca/wiki/Installing_software_in_your_home_directory#Installing_binary_packages
Specifically, you need to find out where the executable files are located and then run:
setrpaths.sh --path PATH
where PATH is the path to the directory containing the executable(s) copied from your jobscript e.g/project/6001429/Accelrys/MaterialsStudio6.1/etc/CASTEP/bin/
The modified batch job script that works should run on one node (do not change those parameters, the code is very sensitive to the setup) and for 2023 environment is:
vi job_192OKdef0K:
#!/bin/bash -l
#SBATCH --job-name=castepUNS5OMD
#SBATCH --account=def-szpunarb
#SBATCH --nodes=1
#SBATCH --ntasks=192
#SBATCH --mem=0
#SBATCH --time=168:00:00
#SBATCH --exclusive
module load StdEnv/2023
curl https://ipinfo.io/ip
#NCORES=$((SLURM_NNODES * SLURM_NTASKS_PER_NODE))
NCORES=$((SLURM_NNODES * SLURM_TASKS_PER_NODE))
scontrol show hostnames  $SLURM_JOB_NODELIST|sed s/\$/:$SLURM_CPUS_ON_NODE/g  > machines.LINUX
export DSD_MachineList=machines.LINUX
MSLOCATION=/project/6001429/Accelrys/MaterialsStudio6.1
#export I_MPI_FABRICS=shm:ofa
$MSLOCATION/etc/CASTEP/bin/RunCASTEP.sh -np $NCORES UNS5
echo "Done"