[DFTB-Plus-User] Issue with compilation of DFTBplus21.2 with xTB using Intel/2018 compiler

[Federico Hernandez]

Dear Bálint,

thank you for your fast response. I successfully compiled it with intel2022.

Best regards
Federico
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: 26 October 2022 05:24
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Issue with compilation of DFTBplus21.2 with xTB using Intel/2018 compiler

Dear Frederico,

an "Internal compiler error" is always a bug in the compiler itself, as
the compiler is supposed to deal with any kind of input file gracefully...

The compiler you try to use (Intel 2018) has several compiler bugs.
Using a more recent compiler version (e.g. Intel 2019) should work
without any problems. Please see the table in INSTALL.rst

https://github.com/dftbplus/dftbplus/blob/main/INSTALL.rst#tested-build-environments

for the list of compilers, which we test regularly.

Best regards,

Bálint



On 25.10.22 20:20, Federico Hernandez wrote:
> Dear developers,
> I had a problem compiling DFTB+21p2 with the xTB option turned on. The
> compilation details are:
>
> WITH_OMP TRUE
> WITH_TBLITE TRUE
> WITH_ARPACK TRUE (The ARPACK library was compiled against the same Intel
> version)
> WITH_API TRUE
>
> The compiler is: Intel Parallel Studio XE Composer 2018.3-1
>
> I get the error here:
>
> |[ 36%] Building Fortran object
> external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/h0.f90.o
> [ 36%] Building Fortran object
> external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/calculator.f90.o [ 36%] Building Fortran object external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/singlepoint.f90.o [ 36%] Building Fortran object external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/ipea1.f90.o [ 37%] Building Fortran object external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/gfn2.f90.o *[ 37%] Building Fortran object external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/gfn1.f90.o */data/home/btx721/dftbplus/dftbplus-21.2/external/tblite/origin/src/tblite/xtb/gfn2.f90(1): catastrophic error: **Internal compiler error: internal abort** 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 /data/home/btx721/dftbplus/dftbplus-21.2/external/tblite/origin/src/tblite/xtb/gfn2.f90 (code 1) make[2]: *** [external/tblite/origin/CMakeFiles/tblite-lib.dir/src/tblite/xtb/gfn2.f90.o] Error 1 make[2]: *** Waiting for unfinished jobs.... make[1]: *** [external/tblite/origin/CMakeFiles/tblite-lib.dir/all] Error 2 make: *** [all] Error 2 |
>
> any help with this will be much appreciated.
> Best wishes
> Federico
>
>
>
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--
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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