EEC High Performance Computing

Last version of CASTEP (18.1) is compiled with Intel MPI Compiler on zeus HPC and is ready to be tested. To initialise paths to binaries and Intel MPI execute only

module load castep/18.1

Then in your CASTEP problem directory with all the input files required to launch a CASTEP job, produce the following slurm submission script (save it as e.g. castep-mpi.slurm), here we just ask for 64 random CPUs for 8 hours (link to sample script):

######################### castep-mpi.slurm ##################
#!/bin/bash

#SBATCH -t 8:00:00
#SBATCH -n 64
#SBATCH --job-name="castep-test"

WORKDIR=${SLURM_SUBMIT_DIR}

cd ${WORKDIR}
module load castep/18.1

#replace "mycastepcase" with your case name
CASENAME=mycastepcase

## Lets generate hosts file:
HOSTS=`srun /bin/hostname|sort`
echo ${HOSTS} | sed 's/ /\n/g'>${WORKDIR}/hostsfile.txt

mpirun -np $SLURM_NPROCS -hostfile hostsfile.txt castep.mpi $CASENAME

###############################################

Then launch the job with, e.g.

sbatch castep-mpi.slurm

If you want a particular flavour of compute nodes, e.g. 32-CPU ones do

sbatch --constraint=broadwell castep-mpi.slurm

or 12-CPU nodes

sbatch --constraint=sandy castep-mpi.slurm

etc, see other flavours here.

If you want to limit the compute node only to your tasks (e.g. if there are some un-used CPUs left, but you want to keep them free, for example from memory utilisation point of view etc) you can use –exclusive flag as well:

sbatch --constraint=sandy --exclusive castep-mpi.slurm

—
Alex Pedcenko