[DFTB-Plus-User] Compiling DFTB+ MPI-NEGF

[Wynand Dednam]

Dear DFTB+ users,

I have successfully compiled DFTB+ MPI-NEGF on a Linux Red Hat cluster with
intel compilers (I used Intel Parallel Studio XE 2016 version 3).

However, I run into the following error when I attempt to test the code:

============================================================
====================
==
==   DFTB+ (Density Functional Tight Binding and much more)
==
==                          Unofficial release (r4729)
==
==                            (ParserVersion = 4)
==
============================================================
====================

************************************************************
********************
** Parsing and initializing
************************************************************
********************

Interpreting input file 'dftb_in.hsd'
------------------------------------------------------------
--------------------
***  Converting input from version  3 to version  4 ...
***  Done.

Reading SK-files:
  H-H.skf
Done.


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
------------------------------------------------------------
--------------------
PGRID:ALLPROC: 1 x 1
PGRID:ATOM: 1 x 1
PGRID:ORBITAL: 1 x 1 x 1














*forrtl: severe (174): SIGSEGV, segmentation fault
occurredImage              PC                Routine            Line
Sourcedftb+              0000000000A3DCB5  Unknown               Unknown
Unknowndftb+              0000000000A3B8D7  Unknown               Unknown
Unknowndftb+              00000000009DE254  Unknown               Unknown
Unknowndftb+              00000000009DE066  Unknown               Unknown
Unknowndftb+              0000000000977219  Unknown               Unknown
Unknowndftb+              000000000097BAF0  Unknown               Unknown
Unknownlibpthread.so.0    00000032C600F7E0  Unknown               Unknown
Unknowndftb+              00000000004DB720  initprogram_mp_in         724
initprogram.F90dftb+              0000000000409301
dftbplus_mp_dftbp         200  dftb+.F90dftb+
000000000040807C  MAIN__                      8  main.F90dftb+
000000000040801E  Unknown               Unknown  Unknownlibc.so.6
00000032C541ED1D  Unknown               Unknown  Unknowndftb+
0000000000407F29  Unknown               Unknown  Unknown*

The following remarks also appear during compilation:

ORDERINGS/ccn.f(535): remark #5140: Unrecognized directive
CDIR$ NEXT SCALAR
-----------------^
ORDERINGS/ccn.f(541): remark #5140: Unrecognized directive
CDIR$ NEXT SCALAR
-----------------^
mpiifort  -O2 -o ORDERINGS/zccn.o  -c ORDERINGS/zccn.f
ORDERINGS/zccn.f(535): remark #5140: Unrecognized directive
CDIR$ NEXT SCALAR
-----------------^
ORDERINGS/zccn.f(541): remark #5140: Unrecognized directive
CDIR$ NEXT SCALAR
-----------------^


I attach my make file, which has been modified from the
x86_64-linux-ifort-mpi option under /sysmake. I use mpiifort because mpif90
won't work at all.

So far I have used this Intel compiler to compile Wien2k, OpenMX, Siesta,
Lammps, Quantum Espresso, which all work on successful compilation. I don't
know where I'm going wrong in this case and would appreciate any help.

Thank you,
Regards
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