Compiling Wannier90-2.1.0 with Intel-MPI 5.1.3


Compiling Wannier90-2.1.0 is quite straight-forward.

Step 1: Download the source code from Wannier.Org at http://www.wannier.org/download.html

Step 2: Untar the tar-ball

$ tar -zxvf wannier90-2.1.0.tar.gz

Step 3: Copy and Edit the make file

$ cd wannier90-2.1.0/config
$ cp make.inc.ifort ..
$ cd ..
$ mv make.inc.ifort make.inc
#=====================================================
# For Linux with intel version 11/12 on 64bit machines
#=====================================================
F90 = ifort
COMMS=mpi
MPIF90=mpiifort
FCOPTS=-O2
LDOPTS=-O2
#========================================================
# Intel mkl libraries. Set LIBPATH if not in default path
#========================================================
LIBDIR = /usr/local/RH6_apps/intel/mkl/lib/intel64
LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread
#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas
$ make default -j 8
$ make lib
$ make w90chk2chk
$ make w90vdw
$ make w90pov
$ make test
$ make doc

IF you need to restart the compilation, you use the command

$ make veryclean

For more information, do take a look at

  1. http://www.wannier.org/doc/README.install
  2. http://www.wannier.org/

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