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

[siddheshwar chopra]

Dear Balint,


As per link: 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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