Tutorials

Running CASTEP

The following tutorials all require you to run CASTEP. We assume that you have the latest version of CASTEP set up on your machine of choice and that you can run it from the command line. If you have yet to obtain CASTEP please look here. Most examples can be run in serial (or in parallel) on a modest desktop computer. These tutorials show you how to use CASTEP on the command line.

When you are required to run castep using input files seedname.cell and seedname.param, type:
$ castep.serial seedname
at the command line (where the "$" is the command prompt, and doesn't need to be typed in).

If this does not work, make sure that CASTEP is in a directory that is present in your PATH environment variable. If you have admin privileges, then CASTEP can be installed into the default directories using make install.

If you have compiled with MPI to run in parallel, you will have to use your MPI implementation's submission program, e.g. with OpenMPI type:
$ mpirun -n 4 castep.mpi seedname
To run CASTEP with 4 processors.

If you are running CASTEP on a cluster, you will often need to use a queueing system (e.g. PBS), when a tutorial requires you to run CASTEP, you will need to submit the CASTEP job to the queuing system and wait for the results. If the jobs are likely to take more than a few minutes, we will warn you in the tutorial. If you are running CASTEP on a cluster, please refer to that cluster's user guide or speak to the sysadmin about how to submit jobs to the queue.