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Instructions for compiling CASTEP 16.1.2 for ARCHER using Intel 16 compilers

These instructions are for compiling CASTEP 16.1.2 on ARCHER (Intel Ivy Bridge processors) using the Intel 16 compilers.

We assume that you have obtained the CASTEP source code from the UKCP developers.

Unpack the CASTEP source code

Unpack the source

tar -xvf CASTEP-16.1.2.tar.gz 

Setup correct modules

Switch to the Intel 16 compilers and load the FFTW library module:

module swap PrgEnv-cray PrgEnv-intel
module swap intel intel/16.0.2.181 
module load fftw/3.3.4.10
module load craype-hugepages2M

Edit the Makefile to set options

Switch to the main CASTEP directory

cd CASTEP-16.1.2

Edit Makefile and set the following options

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

Build CASTEP

Find the path to the MKL libraries (needed for compile step)

echo $MKLROOT
/opt/intel/parallel_studio_xe_2016_ce_u2/compilers_and_libraries_2016.2.181/linux/mkl

Build CASTEP using the following commands:

unset CPU
make -j8 CASTEP_ARCH=linux_x86_64_ifort16-XC clean
make -j8 CASTEP_ARCH=linux_x86_64_ifort16-XC

The install process will ask for the path to the BLAS and LAPACK libraries. Use the path you found above with /lib appended to the end, i.e.:

/opt/intel/parallel_studio_xe_2016_ce_u2/compilers_and_libraries_2016.2.181/linux/mkl/lib

You will also be asked for the path to FFTW; just leave this blank as the compiler wrapper scripts automatically deal with this.

Install CASTEP

To install the binaries in a specified directory use:

make -j8 INSTALL_DIR=/home/y07/y07/castep/16.1.2-intel/bin install

If you wish to simply install into the bin/ directory in the CASTEP source tree you can simply use:

make -j8 install

The built binary is called castep.mpi.