CASTEP-7.0.3

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.

CASTEP-7.0.3 is installed/compiled in /share/apps/CASTEP/SRC/CASTEP-7.0.3 folder.

To run CASTEP example do:

change to your home folder
cd
run (only once, you do not need to repeat this step every time you log in to HPC or want to submit CASTEP job; you can run it again though if you’ll feel better, i.e. delete old CASTEP-7.0.3 folder in your home to start a “new life” and run this command again…)source /share/apps/CASTEP/installrc.sh This will copy “Test” folder from the CASTEP installation directory /share/apps/castep…. to your home/CASTEP-7.0.3/Test. This step is done just to copy ready made example file to you home folder to test CASTEP.
in your home/CASTEP-7.0.3 you will find sample slurm job submission script “casteptest.slurm”
copy “casteptest.slurm” to either of Test case folders. E.g.cp ~/CASTEP-7.0.3/casteptest.slurm ~/CASTEP-7.0.3/Test/Electronic/Si2-fine-grid/
change to test folder e.g. cd ~/CASTEP-7.0.3/Test/Electronic/Si2-fine-grid/
edit casteptest.slurm submission script e.g. change CASENAME=Si2 and number of (compute)nodes if necessary
submit the test to the queue: sbatch casteptest.slurm from the same test folder (i.e. ~/CASTEP-7.0.3/Test/Electronic/Si2-fine-grid/)
Normally the output of the run is written in file “xxxxxxx.castep”, where “xxxxx” is your CASENAME.
check the output of the “queue listing” command squeue to see that your job is running OR qstat to see only your jobs. Job may take only few seconds to complete (so if you slow with “squeue” you may not see it in the squeue list at all). Output of the run will be in *.castep file in the test folder.
If needed edit casteptest.slurm to change the solver (i.e. castep.mpi to castep.serial (single node) , then also change launch command to be just “castep.serial $CASENAME” (i.e. no mpirun etc…).”castep.serial” means that castep will run on one compute node utilizing up to 8 CPU-cores on the default nodes (or whatever number of cores the node has and you reserve them).”castep.mpi” is multiprocessor solver which can run across several nodes, thus using more CPU-cores, e.g. you can run on 4 nodes on 8 CPU-cores on each node, thus giving 4z8=35 CPU cores in total.10) If you want to compile your own version with different compiler copy Source archive of CASTEP from /share/apps/CASTEP/SRC/SRCc to your home and compile there according to README.INSTALLAlex PedcenkoP.S. for CASTEP executables (castep.serial and castep-mpi) compiled with Intel-14 compilers do:source /share/apps/CASTEP/.bashrc_intel14