Compiling Exciting Boron on ARCHER Phase 1 (Cray XC30, Ivy Bridge)

The instructions below were used to build the exciting code Boron which is currently installed on ARCHER.

Set up your environment

Load the module for the GNU compiler environment:

module swap PrgEnv-cray PrgEnv-gnu

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) gcc/4.8.2
 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-gnu/5.1.29

Build Exciting Boron

First obtain a copy of the exciting code Boron from the Exciting Boron Download Link.

Unpack the distribution package:

gunzip exciting.boron.tar.gz
tar xvf exciting.boron.tar

Setting the environments for exciting

export EXCITINGROOT=/the/path/to/exciting
export EXCITINGBIN=$EXCITINGROOT/bin
export EXCITINGRUNDIR=/your/running/directory
export EXCITINGSCRIPTS=$EXCITINGROOT/tools
export EXCITINGSTM=$EXCITINGSCRIPTS/stm
export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
export EXCITINGCONVERT=$EXCITINGROOT/xmlinputfileconverter

export PYTHONPATH=$PYTHONPATH:$EXCITINGSTM
export PATH=$PATH:$EXCITINGSCRIPTS:$EXCITINGBIN:$EXCITINGSTM

export TIMEFORMT="   Elapsed time = %0lR"

Set up the compiler used as GNU Fortran:

cd exciting
make

Makefile:13: build/make.inc: No such file or directory
perl ./setup.pl
---------------------------------------------------------
1 AIX.xlf.poe.essl
2 CrayXT6
3 DUNE
4 g95
5 g95.mac
6 gfortran
7 ifort
8 pgf90

Enter the number of the platform that suites your system best:  6

You use the makefile from:

 build/platforms/make.inc.gfortran

If the compilation fails, edit "build/make.inc" and execute "make" again.

If you have MPI installed you can build exciting with k-point parallelization support.

Build MPI binary ? (yes/No)  yes

If you have multithreaded BLAS/LAPACK installed you can build exciting with SMP support.

Build SMP lib binary (yes/No)  yes

The first time compiling may have errors as it used the default flags. A /exciting/build/make.inc will be available for edit. The following changes should be made:

1. Change the gfortran and mpif90 to ftn

F90=ftn

MPIF90=ftn

2. Comment out LIB_LPK=-L./ -llapck -lblas

##LIB_LPK=-L./ -llapack -lblas

After changing the make.inc, build exciting again:

make clean
make

The executables will be in the /exciting/bin directory.

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