Compiling CASTEP 8 and 16 on ARCHER
Instructions on how to compile CASTEP 8 and 16 for ARCHER (Cray XC30, Ivy Bridge)
Compiler
CASTEP should be compiled using the Intel compilers on ARCHER.
Set up your environment
Swap to the Intel programming environment:
module swap PrgEnv-cray PrgEnv-intel
and add the FFTW3 library:
module add fftw
Edit the Makefile
Edit Makefile in the main CASTEP directory so that it has the following options:
COMMS_ARCH := mpi FFT := fftw3 BUILD := fast MATHLIBS := mkl10
Build the program
Build the program with:
unset CPU make CASTEP_ARCH=linux_x86_64_ifort14-XT clean make CASTEP_ARCH=linux_x86_64_ifort14-XT
Path to MKL:
/opt/intel/composer_xe_2015_0.0.090/mkl/lib
Leave the path to FFTW empty.
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