[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 44, Issue 14

[samala nagaprasad reddy]

Dear Dr. Bálint Aradi,

I have tried to install parallel version of DFTB+ and didn't succeed.

When I compile with openmpI get this error:

ifort -O2 -qopenmp -ip -standard-semantics -heap-arrays 10
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/xmlf90
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/fsockets
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/dftd3 -o coulomb.o
-c coulomb.f90
catastrophic error: **Internal compiler error: segmentation violation
signal raised** Please report this error along with the circumstances in
which it occurred in a Software Problem Report. Note: File and line given
may not be explicit cause of this error.
compilation aborted for coulomb.f90 (code 1)
make[1]: *** [coulomb.o] Error 1
rm coulomb.f90
make[1]: Leaving directory `/opt/prg_dftb_18.1/dftbplus-1
8.1_nompi/_build/prog/dftb+'
make: *** [dftb+] Error 2



I am trying to compile DFTB_18.1. We have intel 2016 compilers, openmp and
mkl. I copied the make.x86_64-linux-intel to make.arch

I sourced the intel 2016 compilers with openmp

I downloaded the optional components using ./utils/get_opt_externals ALL

In the make.config I set:
WITH_MPI := 0
WITH_SOCKETS := 1
WITH_ARPACK := 0
WITH_DFTD3 := 1
DEBUG := 0
TEST_MPI_PROCS := 1
TEST_OMP_THREADS := 1
COMPILE_DFTD3 := 1

When I run "make", I get this error:

ifort -O2 -qopenmp -ip -standard-semantics -heap-arrays 10
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/xmlf90
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/fsockets
-I/opt/prg_dftb_18.1/dftbplus-18.1_nompi/_build/external/dftd3 -o coulomb.o
-c coulomb.f90
catastrophic error: **Internal compiler error: segmentation violation
signal raised** Please report this error along with the circumstances in
which it occurred in a Software Problem Report. Note: File and line given
may not be explicit cause of this error.
compilation aborted for coulomb.f90 (code 1)
make[1]: *** [coulomb.o] Error 1
rm coulomb.f90
make[1]: Leaving directory `/opt/prg_dftb_18.1/dftbplus-1
8.1_nompi/_build/prog/dftb+'
make: *** [dftb+] Error 2

Could you please let me know what's going wrong?

Thanks in advance
Naga

On Mon, Apr 16, 2018 at 1:00 PM, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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>    1. Re: DFTB-Plus-User Digest, Vol 44, Issue 3 (Bálint Aradi)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 16 Apr 2018 08:31:38 +0200
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 44, Issue 3
> Message-ID: <2597cfe6-ada4-c532-8c87-95d478c2e26a at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Naga,
>
> > Thank you so much for your reply, We have both libraries (intel and open
> > blas open mp), and could you please let me know how can I link them to
> > run it on multiple processors. I didn't find any documentation and
> > please let me know the details.
>
> You find examples in the sys/make.* architecture dependant makefiles.
> Otherwise, I'd strongly recommend you to contact your local system
> administrator for help, especially if you plan to go for the
> MPI-parallel compilation.
>
> If you want to run an OpenMP-threaded DFTB+, you may also consider to
> download the binary from the website. Although this may be not the most
> performant options, it may save unexperienced users the trouble of
> compilation.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
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