Compiling ELK 2.3.22 on ARCHER Phase 1 (Cray XC30, Ivy Bridge)

The instructions below were used to build ELK 2.3.22 which is currently installed on ARCHER.

Set up your environment

Load the module for the Intel compiler environment and load the module for FFTW3:

module swap PrgEnv-cray PrgEnv-intel
module load fftw/3.3.0.4

Module list for centrally installed executable:

  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) nano/2.2.6
 17) imagemagick/6.8.8-2
 18) epcc-tools/1.0
 19) intel/14.0.1.106
 20) cray-libsci/12.2.0
 21) udreg/2.3.2-1.0501.7914.1.13.ari
 22) ugni/5.0-1.0501.8253.10.22.ari
 23) pmi/5.0.3-1.0000.9981.128.2.ari
 24) dmapp/7.0.1-1.0501.8315.8.4.ari
 25) gni-headers/3.0-1.0501.8317.12.1.ari
 26) xpmem/0.1-2.0501.48424.3.3.ari
 27) job/1.5.5-0.1_2.0501.48066.2.43.ari
 28) csa/3.0.0-1_2.0501.47112.1.91.ari
 29) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 30) alps/5.1.1-2.0501.8507.1.1.ari
 31) rca/1.0.0-2.0501.48090.7.46.ari
 32) atp/1.7.2
 33) PrgEnv-intel/5.1.29
 34) fftw/3.3.0.4

Build ELK 2.3.22

First obtain a copy of the ELK code from the ELK Download Webpage.

Unpack the distribution package:

gunzip elk-2.3.22.tgz
tar xvf elk-2.3.22.tar

Set up the compiler used as Intel Fortran compiler with OpenMP:

cd elk-2.3.22
chmod +x setup
./setup

Choose compiler:

  1. Intel Fortran (ifort) with OpenMP
  2. GNU Fortran (gfortran) with OpenMP
  3. Portland Group Fortran (pgf90) with OpenMP
  4. G95 (g95)
  5. NAG Fortran (nagfor)
  6. IBM Fortran (xlf90_r) with OpenMP

 20. Intel Fortran profiling (debug only)
 21. GNU Fortran code check (debug only)
 22. G95 code check (debug only)

  o. Other       x. Exit

1

You can now edit the compiler options in 'make.inc' to use optimised
BLAS/LAPACK/FFT libraries, MPI parallelisation and Libxc.
See the Elk manual for details.

Then run 'make' to compile the code.

A make.inc will be available for edit. An example make.inc for compiling ELK on ARCHER is provided below. Please remember to comment out the unnecessary pre-settings in the original make.inc.

MKLROOT=/opt/intel/composer_xe_2013_sp1.1.106/mkl
MAKE = make
F90 = ftn
F90_OPTS = -O3 -ip -openmp -I$(MKLROOT)/include
F77 = ftn
F77_OPTS = -O3 -ip  -openmp  -I$(MKLROOT)/include
AR = ar
LIB_SYS = 
# LAPACK and BLAS libraries
LIB_LPK = -mkl -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64  -lmkl_core -lmkl_intel_thread -lpthread -lm -openmp  -lfftw3_threads -lfftw3
SRC_MPI=
SRC_FFT=zfftifc_fftw.f90

Run 'make' to compile the code:

make

The executable 'elk' will be in the /elk-2.3.22/src directory. There are several examples available in /elk-2.3.22/examples.

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