[DFTB-Plus-User] Compiling 19.1 with MPI

[Sharma SRK Chaitanya Yamijala]

Dear developers/users,

Hope you are safe and doing well!

While I am able to successfully compile and run the OpenMP version of the
DFTB+ executable, I am facing the following issues with the MPI
compilation. I am using intel/2018 compilers (along with MKL libraries and
mpiifort).

make[1]: Entering directory
`/bigdata/wonglab/syamijala/Softwares/dftbplus-19.1/_build_wD3_wMPI_noAR/external/mpifx'
make -C
/rhome/syamijala/bigdata/Softwares/dftbplus-19.1/_build_wD3_wMPI_noAR/external/mpifx
-f
/rhome/syamijala/bigdata/Softwares/dftbplus-19.1/external/mpifx/origin/src/Makefile.lib
\
    FXX="mpiifort" FXXOPT="-O2 -qopenmp -ip -standard-semantics
-heap-arrays 10" INCLUDES="" \
            M4="m4" M4OPT=""
SRCDIR="/rhome/syamijala/bigdata/Softwares/dftbplus-19.1/external/mpifx/origin/src"
make[2]: Entering directory
`/bigdata/wonglab/syamijala/Softwares/dftbplus-19.1/_build_wD3_wMPI_noAR/external/mpifx'
make[2]:
/rhome/syamijala/bigdata/Softwares/dftbplus-19.1/external/mpifx/origin/src/Makefile.lib:
No such file or directory
make[2]: *** No rule to make target
`/rhome/syamijala/bigdata/Softwares/dftbplus-19.1/external/mpifx/origin/src/Makefile.lib'.
Stop.
make[2]: Leaving directory
`/bigdata/wonglab/syamijala/Softwares/dftbplus-19.1/_build_wD3_wMPI_noAR/external/mpifx'
make[1]: *** [libmpifx] Error 2
make[1]: Leaving directory
`/bigdata/wonglab/syamijala/Softwares/dftbplus-19.1/_build_wD3_wMPI_noAR/external/mpifx'
make: *** [external_mpifx] Error 2

Any suggestions on how to fix this error?

As a side note, for my OpenMP build, the executable did not pass a few
tests in the rangesep folder (given below). I have noticed that all the
failed tests use the "NeighbourBased" screening method. The output files
did not write any error (other than the segmentation fault error in the
standard error file).

Incomplete:
    rangesep/C18H12-nbscreening		rangesep/C60-nb
    rangesep/CH3			rangesep/Thymine-T1-forceNot run:
    rangesep/C60-nb-cutoff		rangesep/cyclopropene_nb_restart


I sincerely appreciate any suggestions to fix both the above problems.

Thanks,
Sharma.

--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ
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