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

[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
>