CASTEP

CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. — http://www.castep.org/ 

To submit CASTEP (v 7 or v 18)  jobs on Zeus on HPC, you can use provided slurm job submission script:

/share/apps/CASTEP/castep-oneapi.slurm

#!/bin/bash


# select 7 or 18 for CASTEP version
ver=7

# select mpi or serial
arch=mpi

# case name
casename="Si-N"

# No of CPUs for mpi, set to $SLURM_NTASKS to be assigned automatically
NCPUS=$SLURM_NTASKS

bw=`scontrol show node=$(hostname -s) | grep broadwell`

if [ -z "$bw" ]; then
   source /share/apps/CASTEP/castep${ver}-${arch}.rc.b500 # compiled on Nehalems
else
   source /share/apps/CASTEP/castep${ver}-${arch}.rc
fi

module load ucx/1.19

#checking we see executables
which castep.${arch}
which mpirun # should use Intel mpi


# launching

if [ "$arch" = "mpi" ]; then
   mpirun -np $NCPUS castep.$arch $casename
else
   castep.$arch $casename
fi

 

 

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