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There is more than one version of CASTEP available on elvis. You need to load the appropriate one and all its supporting modules, and call it with the right launcher to start the MPI processes. You would normally put the 'module add' commands into your .bash_profile file and then call the launcher inside a qsub script.

CASTEP 7.0.3/18.0.0/16.1

These wereĀ built from source with the modules

ifort/64/11.1/069

mkl/64/10.2/4.032

openmpi/intel11/1.4.2

CASTEP 5.5.1

This was a precompiled version which has to be used with OpenMPI 1.4.2 compiled with Intel compilers.

module add openmpi/intel11 # make mpi library available, includes a launcher
module add castep/5.5.1 # load castep
mpirun castep

CASTEP 4.4

This was built locally with PGI compilers and needs MVAPICH2.

module add pgi/64/10.0 # make appropriate compiler libs available
module add mvapich2/pgi # make MPI library avialable
module add mpiexec # make launcher available
module add castep/4.4 # load castep
mpiexec castep

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