CASTEP

The main CASTEP Web site is here http://www.castep.org/ . CASTEP can be downloaded from CCPForge.

Users are required to include the following citation for CASTEP in any reports or published results obtained with the software.

Stewart J. Clark, Matthew D. Segall, Chris J. Pickard, Phil J. Hasnip, Matt I. J. Probert, Keith Refson and Mike C. Payne. "First principles methods using CASTEP". Zeitschrift für Kristallographie: Vol. 220, Issue 5-6 Computational Crystallography, (2005) 567-570. doi: 10.1524/zkri.220.5.567.65075

CASTEP-6.0.1

18/5/2012 CASTEP-6.0.1 has been installed. It is used in a similar way to below.

CASTEP-5.5.2

CASTEP v5.5.2 has been compiled to use the default environment. A module is provided which can be invoked as follows.

> module load castep/5.5.2

> module list
Currently Loaded Modulefiles:
  1) openmpi/1.4.3/intel   2) intel/mkl/10.2        3) castep/5.5.2

A command is provided as a quick way to create a job script for this environment. To create a script for the al3x3 test cast to run on 96 cores type the following.

castepsub -n 96 -d al3x3 > castep96.ompi

The resulting script will look something like the following.

#BSUB -J CASTEP-5.5.2
#BSUB -o stdout.%J.txt
#BSUB -e stderr.%J.txt
#BSUB -n 96
#BSUB -x
#BSUB -R "span[ptile=12]" 

cd $LS_SUBCWD

# Load modules
source /etc/profile.d/modules.sh
module load castep/5.5.2

# ensure castep binary is copied to the path below
export mymca="-x LD_LIBRARY_PATH"
export myexe="castep"
export myargs="al3x3"

# run CASTEP
mpirun $mymca -np 96 $myexe $myargs

# Clean up any semaphores and shared memory segments in case of failure
#lsgrun -p -m "$UNIQ_LSB_HOSTS" ipcclean

This can be submitted to the LSF queue as normal using the bsub command.

Benchmarks

Test jobs were run using the al3x3 input.