[Wannier] problem running wannier90.x

[史武军(Wu-Jun Shi)]

Hi Elio,

I can answer your first question. This is because your Linux environment
variable is incorrect. You must source the intel mkl by something like
``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You can
add this in your ~/.bashrc file. Or you can compile your wannier90.x by
static:

LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a
-Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a
${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a
-Wl,--end-group -lpthread -lm

This website will be helpful:
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

Wish my answer is helpful.

Regards,
Wu-Jun Shi
Department of Physics
Tsinghua University
Beijing, P.R. China


2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:

> Dear all,
>
> I have compiled the WANNIER package and obtained the executables
> (wannier90.x and postw90.x). However when I try to run the example, I face
> two problems:
>
> (1) If I try to run the executable from the home directory of the form:
>
> /home_cluster/fis718/........./wannier90.x silicon
>
> i get the following error:
>
>  error while loading shared libraries: libmkl_core.so: cannot open shared
> object file: No such file or directory. I tried to correct this error but
> in vain. My make.sys file is the following:
>
> =====================================================
> # 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 = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
> LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
> -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
>
> #=======================
> # ATLAS Blas and LAPACK
> #=======================
> #LIBDIR = /usr/local/lib
> #LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas
>
>
> (2) Trying to run it in erial but using mpiexec (with one processor) as in
> mpirun -np 1....., i get a different error:
>
> " Error: Problem opening input file wannier.win
> Error: examine the output/error file for details"
>
> Although I feel the errors are related. I am trying to produce the example
> fileds so I have not changed anything in the files. Please can anyone help
> me solve this problem.
>
> Regards
>
> Elio
> Univers of rond
> Brazil
>
>
> _______________________________________________
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> Wannier at quantum-espresso.org
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>
>
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