How do I compile the CASTEP 18.1 periodic electronic structure code to run in parallel on a Cray XC30 MPP system?
How can I compile CASTEP 18.1 on Cray XC30?
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Full compilation instructions for CASTEP 18.1 on the UK National Supercomputing service, ARCHER (a Cray XC30 system) can be found on Github at:
https://github.com/hpc-uk/build-instructions/blob/master/CASTEP/ARCHER_18.1.0_gcc6_CrayMPT.md
In short, load modules:
Set the following options in Makefile:
Note the path to Intel MKL libraries and then build with:
The castep.mpi executable can be found at