Compiling CASTEP 7.0.* on ARCHER

Instructions on how to compile CASTEP 7.0.* 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

Complete list of modules loaded for central installation compile:

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) eswrap/1.1.0-1.010400.915.0
  3) switch/1.0-1.0501.47124.1.93.ari
  4) craype-network-aries
  5) craype/2.1.1
  6) pbs/12.1.400.132424
  7) craype-ivybridge
  8) cray-mpich/6.3.1
  9) packages-archer
 10) budgets/1.1
 11) checkScript/1.1
 12) bolt/0.5
 13) serialJobs/1.0
 14) python/2.7.6
 15) tkdiff/4.2
 16) epcc-tools/1.0
 17) intel/14.0.1.106
 18) cray-libsci/12.2.0
 19) udreg/2.3.2-1.0501.7914.1.13.ari
 20) ugni/5.0-1.0501.8253.10.22.ari
 21) pmi/5.0.3-1.0000.9981.128.2.ari
 22) dmapp/7.0.1-1.0501.8315.8.4.ari
 23) gni-headers/3.0-1.0501.8317.12.1.ari
 24) xpmem/0.1-2.0501.48424.3.3.ari
 25) job/1.5.5-0.1_2.0501.48066.2.43.ari
 26) csa/3.0.0-1_2.0501.47112.1.91.ari
 27) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 28) alps/5.1.1-2.0501.8507.1.1.ari
 29) rca/1.0.0-2.0501.48090.7.46.ari
 30) atp/1.7.2
 31) PrgEnv-intel/5.1.29
 32) fftw/3.3.0.4
 33) craype-hugepages2M

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_2013_sp1.1.106/mkl/lib

Leave the path to FFTW empty.

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