[DFTB-Plus-User] problem with installation
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Sat Jun 22 21:20:19 CEST 2019
Hello Farzad,
Try over-riding
# Whether ARPACK depends on the external LAPACK and BLAS libraries
ARPACK_NEEDS_LAPACK = 0
in make.arch, as that is a lapack dependency error from arpack.
Regards
Ben
On 22/06/2019 20:12, Farzad Molani wrote:
> Hello Ben,
> To compile arpack, I used the following commands:
> wget -O - http://www.caam.rice.edu/software/ARPACK/SRC/arpack96.tar.gz | tar xzvf -
> wget -O - http://www.caam.rice.edu/software/ARPACK/SRC/patch.tar.gz | tar xzvf -
> cd ARPACK
> make FC=gfortran FFLAGS= MAKE=/usr/bin/make ARPACKLIB=$MYDIRECTORY/ARPACK/libarpack.a lib
> Then, ARPACK_LIB= -L$MYDIRECTORY/ARPACK/libarpack.a lib copied into
> make.config and make.arch. But still I've got the following error:
>
> zlarf.f:(.text+0x192): undefined reference to `ilazlc_'
> zlarf.f:(.text+0x2a9): undefined reference to `ilazlr_'
> collect2: error: ld returned 1 exit status
> make[1]: *** [dftb+] Error 1
> make[1]: Leaving directory
> `/home/fmolani/DFTB+/dftbplus-18.2/_build/prog/dftb+'
> make: *** [dftb+] Error 2
> please find make.config and make.arch for further information.
> Best regards, Farzad
>
>
> On Sat, Jun 22, 2019 at 6:29 PM Ben Hourahine
> <benjamin.hourahine at strath.ac.uk
> <mailto:benjamin.hourahine at strath.ac.uk>> wrote:
>
> Hello Farzad,
>
> do you need excited state calculations? If not disable WITH_ARPACK
> := 0 in make.config.
>
> Otherwise, you can compile arpack yourself, then (if its a static
> .a file) tell the DFTB+ build to use its location in make.arch :
>
> ARPACK_LIBS = -L/your/path/to/library -larpack
>
> if its a dynamic arpack build (.so) you need to also include its
> location in your LDPATH variable (and keep the library, as it will
> load every time you run).
>
> Regards
>
> Ben
>
> On 22/06/2019 14:42, Farzad Molani wrote:
>> I know, but I don't know how can I unstall arpack?
>> The package downloaded and now I need help to install it.
>> Please note that, I don't permit to login as a root.
>>
>> On Saturday, June 22, 2019, RICCARDO ROZZA
>> <rozza.riccardo at studium.unict.it
>> <mailto:rozza.riccardo at studium.unict.it>> wrote:
>>
>> Dear Farzad,
>>
>> It seems that you need to install the arpack library (ld:
>> cannot find -larpack).
>> All the best,
>>
>> Riccardo.
>>
>>> On 22 Jun 2019, at 10:01, Farzad Molani <f.molani at gmail.com
>>> <mailto:f.molani at gmail.com>> wrote:
>>>
>>>
>>> Dear DFTB users,
>>> I want to install the newest version of DFTB+. The source
>>> and executable files
>>> from http://www.dftbplus.org/download/dftb-stable/ have
>>> been downloaded and untarred. I try to install the software
>>> based on instructions on INSTALL.rst, but I got the
>>> following error after the make.
>>> .
>>> .
>>> .
>>> .
>>> w.o dispuffdata.o inputdata.o pmlocalisation.o repcont.o
>>> repspline.o reppoly.o xlbomd.o extlagrangian.o linresp.o
>>> linrespgrad.o qm.o linrespcommon.o arpack.o eigensolver.o
>>> typegeometry.o simplemixer.o numderivs2.o potentials.o
>>> thirdorder.o charges.o dftbplusu.o geoopt.o steepdesc.o
>>> gdiis.o orbitalequiv.o broydenmixer.o stress.o etemp.o
>>> hermite.o factorial.o intrinsicpr.o mixer.o andersonmixer.o
>>> elecconstraints.o angmomentum.o eigenvects.o parser.o
>>> hsdutils2.o unitconversion.o oldcompat.o typegeometryhsd.o
>>> oldskdata.o densitymatrix.o populations.o repulsive.o
>>> spinorbit.o forces.o
>>> -L/home/fmolani/DFTB+/dftbplus-18.2/_build/external/xmlf90
>>> -lxmlf90
>>> -L/home/fmolani/DFTB+/dftbplus-18.2/_build/external/fsockets
>>> -lfsockets
>>> -L/apps/intel/2015/composer_xe_2015.3.187/mkl/lib/intel64
>>> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -larpack -liomp5
>>> ld: cannot find -larpack
>>> make[1]: *** [dftb+] Error 1
>>> make[1]: Leaving directory
>>> `/home/fmolani/DFTB+/dftbplus-18.2/_build/prog/dftb+'
>>> make: *** [dftb+] Error 2
>>>
>>> I would appreciate to help me to solve the problem.
>>> Best regards, Farzad
>>> --
>>> Farzad Molani
>>> Postdoctoral Research Fellow
>>> School of Pharmaceutical Science and Technology
>>> Tianjin University
>>> Building 24, Room A205
>>> 92 Weijin Road, Nankai District
>>> <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>> P. R. China
>>> <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>> Tel.: +8617526526420
>>> Email: f.molani at gmail.com
>>> <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
>>> <mailto:fmolani at dena.kntu.ac.ir>
>>>
>>>
>>> --
>>> Farzad Molani
>>> Postdoctoral Research Fellow
>>> School of Pharmaceutical Science and Technology
>>> Tianjin University
>>> Building 24, Room A205
>>> 92 Weijin Road, Nankai District
>>> <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>> P. R. China
>>> <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>> Tel.: +8617526526420
>>> Email: f.molani at gmail.com
>>> <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
>>> <mailto:fmolani at dena.kntu.ac.ir>
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>>> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>>
>>
>> --
>> Farzad Molani
>> Postdoctoral Research Fellow
>> School of Pharmaceutical Science and Technology
>> Tianjin University
>> Building 24, Room A205
>> 92 Weijin Road, Nankai District
>> P. R. China
>> Tel.: +8617526526420
>> Email: f.molani at gmail.com
>> <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
>> <mailto:fmolani at dena.kntu.ac.ir>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> Dr. B. Hourahine, Senior lecturer
> SUPA, Department of Physics,
> University of Strathclyde,
> John Anderson Building,
> 107 Rottenrow, Glasgow G4 0NG, UK.
> +44 141 548 2325, benjamin.hourahine at strath.ac.uk <mailto:benjamin.hourahine at strath.ac.uk>
>
> The Department is a partner in SUPA, the Scottish
> Universities Physics Alliance
>
> The University of Strathclyde is a charitable body,
> registered in Scotland, number SC015263
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
>
> --
> Farzad Molani
> Postdoctoral Research Fellow
> School of Pharmaceutical Science and Technology
> Tianjin University
> Building 24, Room A205
> 92 Weijin Road, Nankai District
> P. R. China
> Tel.: +8617526526420
> Email: f.molani at gmail.com
> <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
> <mailto:fmolani at dena.kntu.ac.ir>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
--
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190622/9c5ea07b/attachment-0001.html>
More information about the DFTB-Plus-User
mailing list