How do I compile abinit on a Cray XC30?

Question

I am trying to compile the abinit code (http://www.abinit.org/) on a Cray XC30 machine (http://www.archer.ac.uk). Does anyone have a step-by-step procedure for doing this?

Answer 1

This is pretty straightforward. Instructions can be found at:

http://www.archer.ac.uk/documentation/software/abinit/compiling_7_phase2.php

and can be summarised as:

1. Switch to the Intel programming environment (GCC works too but produces slower code)

   module swap PrgEnv-cray PrgEnv-intel
   

2. Load the FFTW and NetCDF modules

   module load fftw
   module load cray-netcdf
   

3. Write a custom configuration file for autotools

   prefix="/path/to/your/install/directory"
   
   enable_mpi=yes
   enable_mpi_io="yes"
   enable_gw_dpc="yes"
   
   enable_64bit_flags="yes"
   enable_optim="aggressive"
   
   CC=cc
   CXX=CC
   
   FC=ftn
   FCFLAGS_EXTRA=""
   
   with_linalg_flavor="mkl"
   with_linalg_incs="-I$MKLROOT/include/intel64/lp64"
   with_linalg_libs="-L$MKLROOT/lib/intel64 -lmkl_lapack95_lp64 -lmkl_blas95_lp64 -lpthread -lm"
   
   with_fft_flavor=fftw3
   with_fft_incs="-I$FFTW_INC"
   with_fft_libs="-L$FFTW_DIR -lfftw3 -lfftw3f"
   
   with_trio_flavor="netcdf"
   

4. configure, make, make install