[DFTB-Plus-User] DFTB+ installation error..Intel compiler (<16.0)

[Ben Hourahine]

Hello Siddheshwar,

that may  be consistent with a failed previous compilation that used
different settings in make.config. If so, try:


make distclean

make all



Regards

Ben

On 09/04/18 08:44, siddheshwar chopra wrote:
> Dear Balint,
>
>
> As per link:
> https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2018/002601.html
> <https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2018/002601.html>
> DFTB+ code has support for Intel compiler from version 16 and above.
>
> I am trying to install DFTB+ (dispersion+ARPACK) on a cluster which
> has Intel Compiler version 13 and 15.
>
> So, I have tried to compile it with GNU compiler version 6.3.0
>
> BUT, I am getting error as below for "make all" step:
>
> ######################################################################################
>
> mpif90 -O2 -funroll-all-loops -fopenmp
> -I/home/internal/dftbplus-18.1/_build/external/
> xmlf90 -I/home/internal/dftbplus-18.1/dftd3-lib-master/lib
> -I/home/internal/dftbplus-18.1/_build/external/mpifx
> -I/home/internal/dftbplus-18.1/_build/external/scalapackfx -o parser.o
> -c parser.f90
> parser.f90:2580:34:
>
>      if (allocated(ctrl%socketInput)) then
>                                   1
> Error: ‘socketinput’ at (1) is not a member of the ‘control’ structure
> parser.f90:2584:8:
>
>      else
>         1
> Error: Unexpected ELSE statement at (1)
> parser.f90:2586:7:
>
>      end if
>        1
> Error: Expecting END SUBROUTINE statement at (1)
> parser.f90:3124:34:
> ...
> ...
> Error: Unexpected ELSE statement at (1)
> parser.f90:3130:7:
>
>      end if
>        1
> Error: Expecting END SUBROUTINE statement at (1)
> make[1]: *** [parser.o] Error 1
> rm parallelks.f90 lbfgs.f90
>
> #####################################################################################################
>
> My make.config file is as below:
>
>
> ##############################################################################################
>
> # Whether DFTB+ should support MPI-parallelism
> WITH_MPI := 1
>
> # Whether the socket library (external control) should be linked.
> WITH_SOCKETS := 0
>
> # Whether the ARPACK library (needed by TD-DFTB) should be linked with
> DFTB+
> # Only affects serial build (MPI-version is built without ARPACK/TD-DFTB).
> WITH_ARPACK := 1
>
> # Whether the DFTD3 library (dispersion) should be linked.
> # NOTE: Due to license incompatibility, distribution of a DFTB+ binary
> built
> # with this component is not permitted. Use it only for your personal
> research.
>
> WITH_DFTD3 := 1
>
> ################################################################################
> # Architecture dependent settings
> ################################################################################
>
> # Whether DFTD3 should be compiled during the build process. If set to
> 1 (yes),
> # you will have to download the dftd3 library before starting the
> build using
> # the utils/get_opt_externals tool.
> # (Only active, if WITH_DFTB3 was set to 1 above.)
> COMPILE_DFTD3 := 0
>
> ###############################################################################
>
>
> Any help would be great.
> For information: The straightaway binaries provided for the X64
> architecture are working great on the cluster. Is it possible to have
> the BINARIES which already include ARPACK and DFTD3? I know DFTD3 must
> be separately compiled though. Please help.
>
> Regards,
>
> -- 
> *Dr. Siddheshwar chopra,*
> /M.Sc., Ph.D (Physics)
> Assistant Professor (Physics),
> /
> /Amity University, Noida, India.//
> /
>
>
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

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