[Wien] Error in compiling mpi-parallel version

[Fecher, Gerhard]

It seems that version 3.3.2 uses
      integer, value :: comm
and 3.3.3
      integer(C_INT32_T), value :: comm
if mixing the versions then the kind C_INT32_T may not be defined

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Freitag, 9. Januar 2015 09:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Error in compiling mpi-parallel version

First, the latest WIEN2k version (14.2) removed some bugs in 14.1 [
http://www.wien2k.at/reg_user/updates/ ]; so it is quite recommended to
not use 14.1.

Second, the error you are getting might be because the fftw3-mpi.f03 in
SRC_lapw0 is probably still for version 3.3.2 of fftw3.  There are two
different options you can try as described at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06147.html

I think the same error was reported back in December:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11661.html

I don't think it was reported if they solved the problem or not. If they
did, it might also be because they recompiled fftw and mpi (as mentioned
in the December post) with the same compilers that they used for
WIEN2k.  Mixing packages compiled with different compilers like gfortan
and ifort, gcc and icc, might also lead to a library function
interfacing error like you seem to have.

On 1/8/2015 11:02 PM, lung Fermin wrote:
> Dear all,
>
> Recently, I am trying to do a calculation with a supercell of about
> 100 atoms. Previously I have tried to do it with k-point
> parallelizatoin but it failed due to insufficient virtual memory. So
> instead I am moving to the mpi parallelization.
>
> I tried to compile the lapw0 program first at a test. The following is
> the settings in the Makefile:
> ----------------------------------------------------------------------------------------------------------------
> .SUFFIXES:        .F
> .SUFFIXES:        .F90
> SHELL = /bin/sh
> FC = ifort
> MPF = mpif90
> CC = cc
> FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -r8
> FPOPT = -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
> -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = $(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread
> R_LIBS     = -L/usr/local/lib -lmkl_lapack -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
> RP_LIBS = -lfftw3_mpi -lmkl_scalapack_lp64 -lmkl_solver_lp64
> -lmkl_blacs_lp64 $(R_LIBS)
> -------------------------------------------------------------------------------------------------------------------
> The following error is reported:
>
> touch .parallel
> make PARALLEL='-DParallel' ./lapw0_mpi \
>           FORT=mpif90 FFLAGS=' -ffree-form -O2 -m64
> -ffree-line-length-none -DFFTW3 -I/usr/local/fftw-3.3.3/mpi
> -I/usr/local/include '-DParallel''
> make[1]: Entering directory `/home/stretch/WIEN2k/SRC_lapw0'
> cc -c cputim.c
> mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
> -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c modules.F
> mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
> -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c
> fft_modules.F
> fftw3-mpi.f03:33.14:
>     Included at fft_modules.F:69:
>
>       integer(), value :: comm
>               1
> Error: Expected initialization expression at (1)
> fftw3-mpi.f03:47.14:
>     Included at fft_modules.F:69:
>
>       integer(), value :: comm
>               1
> Error: Expected initialization expression at (1)
> fftw3-mpi.f03:57.14:
>     Included at fft_modules.F:69:
>
>       integer(), value :: comm
>               1
> -----------------------------------------------------------------------------------------------------------------
> What is the cause of those errors? Any suggestions in solving the
> issue would be appreciated.
>
> ----------------------------------------------------------------------------------------------
> P.S. Some details about the system:
> * 45-nodes cluster formed by DELL R720/R620 servers (16 cores per node)
> * OS  : Rocks 6.1 (CentOS)
> * MPI : mpif90 for MVAPICH2 2.0a
> * FFTW ver 3.3.3
> * MKL ver 11.1.0.080
> * Scalapack ver 2.0.2
> * WIEN2k ver 14.1
> and the setting in the parallel_option file is:
> setenv TASKSET "no"
> setenv USE_REMOTE 1
> setenv MPI_REMOTE 1
> setenv WIEN_GRANULARITY 1
>
> -------------------------------------------------------
> Thanks and Regards,
> Fermin
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