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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