How can I compile CASTEP 18.1 on Cray XC30?

Question

How do I compile the CASTEP 18.1 periodic electronic structure code to run in parallel on a Cray XC30 MPP system?

Answer 1

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:

module swap PrgEnv-cray PrgEnv-gnu
module load fftw/3.3.4.11

Set the following options in Makefile:

COMMS_ARCH := mpi
FFT := fftw3
BUILD := fast
MATHLIBS := mkl10

Note the path to Intel MKL libraries and then build with:

unset CPU
make -j8 CASTEP_ARCH=linux_x86_64_gfortran6.0-XT clean
make -j8 CASTEP_ARCH=linux_x86_64_gfortran6.0-XT

The castep.mpi executable can be found at

obj/linux_x86_64_gfortran6.0-XT/castep.mpi