[Wien] problem with compilation of parallel lapw0+fftw3, Wien2k 13.1

[Natalia Pavlenko]

Thank you very much for your advise, I just used siteconfig to setup 
the
fttw3-options and recompiled successfully mpi-versions of all necessary 
programs.

N. Pavlenko

Am 2013-11-19 09:36, schrieb Gavin Abo:
> siteconfig should have some new functionality in 13.1 that should
> help you setup the fftw libraries for parallel compilation.
> 
> Since you seem to be doing it manually, the error "Cannot open
> include file 'fftw3-mpi.f03'" suggests that it likely cannot find the
> fftw3-mpi.f03 file.
> 
> I would try adding to RP_LIBS before "-lfftw3_mpi":
> 
> -I/alcc/gpfs1/home/exp6/pavlenna/lib/fftw/fftw-3.3.3/include
> 
> The include folder needs to contain the file fftw3-mpi.f03.
> 
> or
> 
> You could try renaming fftw3-mpi.f03_v_3.3.3 to fftw3-mpi.f03 in 
> SRC_lapw0.
> 
> On 11/19/2013 12:53 AM, Natalia Pavlenko wrote:
>> 
>> Dear users,
>> 
>> I am trying to install the last version 13.1 of Wien2k
>> and have a problem with parallel compilation of lapw0.
>> I have also installed fftw3-libraries, and try to include them
>> with the option -DFFTW3 directly in the Makefile in SRC_lapw0:
>> 
>> FPOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
>> -assume buffered_io -DFFTW3
>> 
>> R_LIBS     = -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
>> -lmkl_core -openmp -lpthread
>> RP_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
>> -L/alcc/gpfs1/home/exp6/pavlenna/lib/fftw/fftw-3.3.3/lib -lfftw3_mpi 
>> -lfftw3 $(R_LIBS)
>> 
>> 
>> The compilation gives the following errors:
>> 
>> make PARALLEL='-DParallel' ./lapw0_mpi \
>>   FORT=mpiifort FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -ip 
>> -DINTEL_VML -traceback -assume buffered_io -DFFTW3 '-DParallel''
>> make[1]: Entering directory 
>> `/alcc/gpfs1/home/exp6/pavlenna/wien/SRC_lapw0'
>> cc -c cputim.c
>> mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
>> -assume buffered_io -DFFTW3 -DParallel -c modules.F
>> mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
>> -assume buffered_io -DFFTW3 -DParallel -c fft_modules.F
>> fft_modules.F(69): error #5102: Cannot open include file 
>> 'fftw3-mpi.f03'
>>         include 'fftw3-mpi.f03'
>> ----------------^
>> fft_modules.F(86): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_MPI_LOCAL_SIZE_3D]
>>             total_local_size = fftw_mpi_local_size_3d(n(3), n(2), 
>> n(1), MPI_COMM_WORLD, &
>> -------------------------------^
>> fft_modules.F(89): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_ALLOC_COMPLEX]
>>             raw_data = fftw_alloc_complex(total_local_size)
>> -----------------------^
>> fft_modules.F(120): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_FORWARD]
>> FFTW_FORWARD,&
>> -----------------------------------------------------^
>> fft_modules.F(121): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_ESTIMATE]
>> FFTW_ESTIMATE)
>> -----------------------------------------------------^
>> fft_modules.F(117): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_MPI_PLAN_DFT_3D]
>>                 forward_plan = fftw_mpi_plan_dft_3d (iff3_g, 
>> N_old(2), N_old(1),&
>> -------------------------------^
>> fft_modules.F(125): error #6404: This name does not have a type, and 
>> must have an explicit type.   [FFTW_BACKWARD]
>> FFTW_BACKWARD,&
>> -------------------------------------
>> 
>> I would be grateful for any advices-- I have found some posts with 
>> similar compilation problems,
>> but for older versions of Wien2k (11.0-12.0) compiled with fftw2.
>> 
>> 
>> Best regards, Natalia Pavlenko
>> 
> 
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-- 
Dr. Natalia Pavlenko
Institute of Physics, University of Augsburg
Universitätstr.1, 86135 Augsburg
Tel.: 0821-5983664
Fax: 0821-5983652