Compiling CASTEP 8 and 16 on ARCHER

Instructions on how to compile a serial version of CASTEP 8 and CASTEP 16 for use on the pre/post-processing nodes of ARCHER (Intel Sandybridge processors)

Compiler

CASTEP should be compiled using the Intel compilers, but as we are building the serial version for running on the serial nodes (pre/post processing nodes) we do not need to use the standard Cray compiler wrappers (i.e. ftn, cc, CC).

It is possible to build serial CASTEP on the ARCHER login nodes, but it is probably more sensible to build this version of CASTEP directly on the serial nodes, either through submitting a job through the batch system to these nodes or through interactive access on (SSHing directly into) one of the two serial nodes. Documentation on how to do this is available here.

Set up your environment

Swap to the Intel programming environment:

module swap PrgEnv-cray PrgEnv-intel

Build the program

Build the program with:

make ARCH=linux_x86_64_ifort14 COMMS_ARCH=serial FFT=mkl clean
make ARCH=linux_x86_64_ifort14 COMMS_ARCH=serial FFT=mkl  

Path to MKL:

/opt/intel/composerxe/mkl/lib

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