[DFTB-Plus-User] DFTB+ 19.1 installation

Bálint Aradi aradi at uni-bremen.de
Thu Jul 18 12:07:26 CEST 2019

Dear Anshu,

this problem often arises with the intel compiler, when the library was
compiled with a different compiler settings as DFTB+. The culprit is
usually the


option, which is by default present in the make.x86_64-linux-intel
makefile in DFTB+. If this options is not present during ELSI
compilation, but present during DFTB+ compilation, you won't be able to
link the library with the DFTB+ executable due to different name mangling.

* Either recompile ELSI after adding the '-standard-semantics' option to
the Fortran compiler options.

* or alternatively, recompile DFTB+ after replacing the
'-standard-semantics' option with the '-assume realloc_lhs' option.
Note: One of the two options must be present during the compilation,
otherwise you will get various segfaults, since DFTB+ makes use of F2003
feature of automatic left hand side allocation of allocatables.

Best regards,


On 16.07.19 15:26, Anshu Gaur wrote:
> Hello,
> I am facing problem while installing 19.1 version (with ELSI and PEXSI).
> ELSI library alsong with PEXSI is installed and the links are provided
> in 'make.config'. The error(s) I get are partly replicated below:
> /---------------------------------
> elsisolver.o: In function `dftbp_elsisolver_MP_telsisolver_final_':
> elsisolver.f90:(.text+0x18): undefined reference to
> `elsi_setup_MP_elsi_finalize_'
> elsisolver.o: In function `dftbp_elsisolver_MP_telsisolver_reset_':
> elsisolver.f90:(.text+0x3d): undefined reference to
> `elsi_setup_MP_elsi_reinit_'
> elsisolver.f90:(.text+0xc6): undefined reference to
> `elsi_setup_MP_elsi_init_'
> elsisolver.f90:(.text+0xe1): undefined reference to
> `elsi_setup_MP_elsi_set_mpi_global_'
> elsisolver.f90:(.text+0xf6): undefined reference to
> `elsi_set_MP_elsi_set_illcond_check_'
> .
> .
> .
> eigenvects.o: In function `dftbp_eigenvects_MP_diagdenserealmtxblacs_':
> eigenvects.f90:(.text+0x148b): undefined reference to
> `elsi_rw_MP_elsi_write_mat_real_'
> eigenvects.f90:(.text+0x1762): undefined reference to
> `elsi_rw_MP_elsi_write_mat_real_'
> recipe for target 'dftb+' failed
> make[1]: *** [dftb+] Error 1
> --------------------/
> Any particular reason for such error. Specifically, why is
> 'elsi_setup_MP_' or 'elsi_rw_MP_' added in front of objects?
> Any help is much appreciated and eagerly waiting to try version 19.1
> (have been using 18.2 for past one year or so).
> Regards,
> Anshu Gaur
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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