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
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