[Wien] Reg: Error in lapw0_mpi installation of wien2k 13.1

[Gavin Abo]

cd /PATH-TO-FFTW3/lib/
grep -e fftw_alloc_complex *
Binary file libfftw3.a matches

This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a 
library (i.e., -lfftw3).

I think two possible causes might be that the wrong fftw3 library is 
referenced or fftw3 library was not compiled in a compatible way.

Regarding wrong fftw3 library, you could try replacing

-lfftw3

with

/opt/apps/fftw3/lib/libfftw3.a

This would tell the linker to use this libfftw3.a instead of another 
libfftw3.a, should more than one exist on your system.

Regarding incompatible fftw3 library, you could try to recompile fftw3 
with the same compilers used for Wien2k.

What fftw3 version are you using?  It might also be that the include 
file has changed if you are using the latest fftw3 version (3.3.4) 
instead of 3.3.3, which results in a problem similar to that observed in 
Wien2k 12.1 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06147.html].

Hope that helps and good luck.

On 7/13/2014 11:00 PM, vijaykumar gudelli wrote:
> Dear Wien2k users,
>
> We are trying to install wien2k 13.1 in a CENTOS6 machine. We could 
> able to install all the parameters without any error except 
> lapw0_mpi. It was showing the following error.
>
> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
> fft_modules.F:(.text+0xbf): undefined reference to 
> `fftw_mpi_local_size_3d_f03'
> fft_modules.F:(.text+0xd0): undefined reference to `fftw_alloc_complex'
> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
> fft_modules.F:(.text+0xc90): undefined reference to `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x1647): undefined reference to 
> `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x3578): undefined reference to 
> `fftw_mpi_plan_dft_3d_f03'
> fft_modules.F:(.text+0x3f8e): undefined reference to 
> `fftw_mpi_plan_dft_3d_f03'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/kull/wien2k/SRC_lapw0'
> make: *** [para] Error 2
>
>
> Here is my OPTIONS file:
>
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
> -traceback -xAVX -O3
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
> -traceback -xAVX -O3
> current:FFTW_OPT:-DFFTW3 -I/opt/apps/fftw3/include
> current:FFTW_LIBS:-I/opt/apps/fftw3/include -L/opt/apps/fftw3/lib 
> -lfftw3_mpi -lfftw3
> current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t 
> -pthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread 
> -lmkl_core -openmp -lpthread -lguide
> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 
> -lmkl_blacs_lp64 -lmpi $(FFTW_LIBS) $(R_LIBS)
> current:MPIRUN:/opt/apps/openmpi/intel/bin/mpirun -np _NP_ _EXEC_
> current:MKL_TARGET_ARCH:intel64
>
> Thanks in advance
> -- 
> -- _Regards_
>
>
> V. K. GUDELLI
> vkgudelli at gmail.com <mailto:vkgudelli at gmail.com>
> INDIA
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