Compiling CASTEP 5.5.2 on HECToR phase 3

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

Compiler

CASTEP 5.5.2 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-mpich2/5.4.0
 16) atp/1.4.0
 17) xt-asyncpe/5.04
 18) pmi/3.0.0-1.0000.8661.28.2807.gem
 19) xt-libsci/11.0.03
 20) gcc/4.6.2
 21) pbs/11.2.0.113417
 22) packages-phase2b
 23) budgets/1.0
 24) xtpe-interlagos
 25) 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

Modify sections in the obj/platforms/linux_x86_64_gfortran-XT.mk file to:

#
# Optimiser, performance and debugging flags
#
ifeq ($(BUILD),warnings)
OPT = -Ddebug -Wall -O0 -g -fbacktrace
else
ifeq ($(BUILD),debug)
OPT = -Ddebug -O0 -g -fbounds-check -fbacktrace
else
ifeq ($(BUILD),intermediate)
OPT = -O1 -g -fbacktrace
else
# Modified to remove '-march=native'
OPT = -O3 -funroll-loops -ftree-loop-distribution
endif

and

#
# Cray scilib (Really only needed for serial compile - ftn includes it
#
ifeq ($(MATHLIBS),scilib)
# Modified to remove explicit linking
MATH_LIBS = 
endif

The modified file used on HECToR is available for download:

(Note: you will need to change the name of the above file to linux_x86_64_gfortran-XT.mk and place it in the obj/platforms directory.)

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

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