[Wien] Wien2k parallel installation

[Laurence Marks]

I think you have not correctly installed the fftw libraries. After
doing "./configure ; make" it is normal to do "make install". The
installation directory is whatever you used when you did the configure
(--prefix parameter). This then creates a directory XX where XX is
what you used. You can do grep -e "prefix =" Makefile in the directory
where fftw is.

Below XX should be the three directories include, info and lib, you
just use -LXX/lib (not all the different .lib directories) and
-lfftw_mpi -lfftw (note the order, it matters) and -IXX/include. (I
have an environmental variable FFTW setup, so I just use $(FFTW) in
the Wien2k options -- this is more portable if you use different
systems.) Please note that you may want to add -DFFTW, I am not
certain if this is needed in the version you are using.

Hopefully this will solve the problem. If not, did you use icc/ifort
to compile fftw? There can be compatibility problems particularly if
you used gcc/gfortran.

On Sun, Jul 1, 2012 at 2:49 PM, Kondaiah Samudrala
<konda.physics at gmail.com> wrote:
> Dear all,
>
> I am trying to install wien2k (11.0) in complete parallel. In the
> installation process , i am using
>
> compiler :ifort
> c-compiler :icc
> MPI compiler : mpiifort and the LAPACK and blacs settings are
>
> compiler options, BLAS and LAPACK
>  O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -align
> -DINTEL_VML -traceback -i8
> -I/opt/intel/Compiler/11.1/038/mkl/include/em64t/ilp64
> -I/opt/intel/Compiler/11.1/038/mkl/include
>  L   Linker Flags:            $(FOPT)
> -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t
> -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -pthread
>
> configure Parallel execution
>      RP  RP_LIB(SCALAPACK+PBLAS):
> -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t
> /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a
> /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a
> -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 -lmkl_intel_thread
> -lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp -lpthread -lm
> -L/home/gvacrc/fftw/fftw-2.1.5/fftw/.libs -lfftw
> -L/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs -lfftw_mpi -lrfftw_mpi
> -L/home/gvacrc/fftw/fftw-2.1.5/threads/.libs -lfftw_threads -lrfftw_threads
>      FP  FPOPT(par.comp.options): $(FOPT)
> -I/opt/intel/impi/3.2.1.009/include64
>      MP  MPIRUN commando        : mpirun -np _NP_ -machinefile _HOSTS_
> _EXEC_
>
>
> while installing i got below error
>
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): In
> function `fftwnd_f77_mpi_create_plan_':
> fftw_f77_mpi.c:(.text+0xfd): undefined reference to `fftw_reverse_int_array'
> fftw_f77_mpi.c:(.text+0x146): undefined reference to
> `fftw_reverse_int_array'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
> function `fftwnd_mpi':
> fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd'
> fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw'
> fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd'
> fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
> function `fftwnd_mpi_destroy_plan':
> fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
> function `fftwnd_mpi_create_plan':
> fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan'
> fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In
> function `fftw_mpi':
> fftw_mpi.c:(.text+0x2da): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x378): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x418): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x52c): undefined reference to `fftw'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585):
> more undefined references to `fftw' follow
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In
> function `fftw_mpi_create_plan':
> fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan'
> fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0'
> make: *** [para] Error 2
>
> Pls help in this problem
>
> thanks in advance
>
> with regards
> S.Appalakondaiah
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi