Compiling CASTEP 6.0.x on HECToR phase 3

Instructions on how to compile CASTEP 6.0.x for HECToR Phase 3 (Cray XE6, Interlagos)

Compiler

CASTEP 6.0 should be compiled using the GNU compilers on HECToR (PGI and Cray compiler produce incorrect results).

Set up your environment

Swap to the GNU programming environment:

module swap PrgEnv-cray PrgEnv-gnu

and add the FFTW3 library:

module add fftw

Complete list of modules loaded for central installation compile:

Currently Loaded Modulefiles:
  1) modules/3.2.6.6
  2) nodestat/2.2-1.0400.29866.4.3.gem
  3) sdb/1.0-1.0400.30000.6.18.gem
  4) MySQL/5.0.64-1.0000.4667.20.1
  5) lustre-cray_gem_s/1.8.4_2.6.32.45_0.3.2_1.0400.6221.1.1-1.0400.30252.1.29
  6) udreg/2.3.1-1.0400.3911.5.6.gem
  7) ugni/2.3-1.0400.3912.4.29.gem
  8) gni-headers/2.1-1.0400.3906.5.1.gem
  9) dmapp/3.2.1-1.0400.3965.10.12.gem
 10) xpmem/0.1-2.0400.29883.4.6.gem
 11) hss-llm/6.0.0
 12) Base-opts/1.0.2-1.0400.29823.8.1.gem
 13) xtpe-network-gemini
 14) PrgEnv-gnu/4.0.30
 15) xt-mpich2/5.4.4
 16) atp/1.4.3
 17) xt-asyncpe/5.08
 18) pmi/3.0.0-1.0000.8661.28.2807.gem
 19) xt-libsci/11.0.06
 20) xt-totalview/8.9.2
 21) totalview-support/1.1.2
 22) gcc/4.6.2
 23) pbs/10.2.2.113537
 24) packages-phase3
 25) budgets/1.0
 26) xtpe-interlagos
 27) fftw/3.3.0.0

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 := scilib

Build the program

Build the program with:

unset CPU
make CASTEP_ARCH=linux_x86_64_gfortran-XT clean
make CASTEP_ARCH=linux_x86_64_gfortran-XT

When you are asked for the paths for the Scientific and FFT libraries you should just leave these lines blank (hit Return) as the paths are set automatically by the Cray compiler wrapper scripts.

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