[DFTB-Plus-User] problem with installation

Farzad Molani f.molani at gmail.com
Sat Jun 22 21:12:58 CEST 2019 

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> 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> 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> 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 and f.molani at tju.edu.cn
>> <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 and f.molani at tju.edu.cn
>> <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
>>
>>
>>
>
> --
> 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 and f.molani at tju.edu.cn
> <fmolani at dena.kntu.ac.ir>
>
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://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
>
> _______________________________________________
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-- 
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 and f.molani at tju.edu.cn <fmolani at dena.kntu.ac.ir>
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