[Pw_forum] Error in compiling QE with libxc
Piyush Kumar
piyushkr1990 at gmail.com
Wed Aug 19 17:12:11 CEST 2015
Thanks a lot,
I tried specifying the library in LD_LIBS as LD_LIBS =
/home/piyukr/Software/libxc-2.1.2/lib/libxc.a and its working now.
On Wed, Aug 19, 2015 at 7:52 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:
>
> Dear Piyush Kumar,
>
> Why do you try to modify 'MODFLAGS', not 'LD_LIBS'? These are external
> routines, 'Modules/libxc.f90' only provides interfaces to them, if I see
> correctly.
>
> Greetings,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
>
> On Wed, 19 Aug 2015, Piyush Kumar wrote:
>
> Dear Apsi,Thanks for the reply. I installed libxc-2.1.2 and again compiled
>>
>> QE, with the following changes in make.sys
>>
>> MANUAL_DFLAGS =
>> DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA -D__LIBXC
>> $(MANUAL_DFLAGS)
>> FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
>> MODFLAGS = -L/home/piyukr/Software/libxc-2.1.2/lib -lxcf90 -lxc
>>
>> (This line has been added)
>>
>> where /home/piyukr/Software/libxc-2.1.2 is the installation directory
>>
>> I am still getting the same error. Can you please tell me which variable I
>> need to edit or add and with what values?
>>
>> Thanking you,
>> Piyush
>>
>>
>> On Wed, Aug 19, 2015 at 6:18 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
>> wrote:
>>
>> Dear Piyush Kuma,
>>
>> A bit unfortunate choice in the code: Here the external
>> library 'libxc' is meant [
>> http://www.tddft.org/programs/octopus/wiki/index.php/Libxc ].
>> You need to compile that and insert the path and libraries into
>> the variables in 'make.sys' (not explicitly in any 'Makefile').
>>
>> There seems to be a related paper on this:
>> DOI:10.1016/j.cpc.2013.02.020
>>
>> Greetings from Sunny Montrouge,
>>
>> apsi
>>
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
>> =-
>> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi /
>> http://www.iki.fi/~apsi/
>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>>
>>
>> On Wed, 19 Aug 2015, Piyush Kumar wrote:
>>
>> Dear all,I am trying to use MGGA functional 'TB09'
>> in quantum espresso
>> 5.1.2. When I tried to do calculation with
>> input_dft='tb09', I got following
>> error
>> Error in routine tb09 (1):
>> need libxc
>>
>> I compiled quantum espresso again by linking it with
>> libxc.f90 in
>> espresso-5.1.2/Modules, by manually editing the make
>> files:
>>
>> In make.sys:
>>
>> DFLAGS = -D__INTEL -D__FFTW -D__MPI
>> -D__PARA -D__LIBXC
>> $(MANUAL_DFLAGS)
>>
>> In PW/src/Makefile
>>
>> MODFLAGS= $(MOD_FLAG)../../iotk/src
>> $(MOD_FLAG)../../Modules -L../../Modules
>> -lxcf90 -lxc
>>
>> In Modules/Makefile
>>
>> MODFLAGS= $(MOD_FLAG)../iotk/src
>> $(MOD_FLAG)../ELPA/src $(MOD_FLAG). -L.
>> -lxcf90 -lxc
>>
>> In flib/Makefile
>>
>> MODFLAGS= $(MOD_FLAG)../iotk/src
>> $(MOD_FLAG)../Modules $(MOD_FLAG).
>> -L../Modules -lxcf90 -lxc
>>
>> After making above changes, I did "make pw", and I
>> got following errors
>>
>> ../../flib/flib.a(functionals.o): In function
>> `slater':
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:31:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:32:
>> undefined reference to
>> `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:33:
>> undefined reference to
>> `xc_f90_func_end_'
>> ../../flib/flib.a(functionals.o): In function `pz':
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:169:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:170:
>> undefined reference to
>> `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:171:
>> undefined reference to
>> `xc_f90_func_end_'
>> ../../flib/flib.a(functionals.o): In function `pw':
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:374:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:375:
>> undefined reference to
>> `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:376:
>> undefined reference to
>> `xc_f90_func_end_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:374:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:375:
>> undefined reference to
>> `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:376:
>> undefined reference to
>> `xc_f90_func_end_'
>> ../../flib/flib.a(functionals.o): In function
>> `pbex':
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1011:
>> undefined reference
>> to `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1012:
>> undefined reference
>> to `xc_f90_gga_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1013:
>> undefined reference
>> to `xc_f90_func_end_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1016:
>> undefined reference
>> to `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1017:
>> undefined reference
>> to `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1018:
>> undefined reference
>> to `xc_f90_func_end_'
>> ../../flib/flib.a(functionals.o): In function
>> `pbec':
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1222:
>> undefined reference
>> to `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1223:
>> undefined reference
>> to `xc_f90_gga_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1224:
>> undefined reference
>> to `xc_f90_func_end_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1226:
>> undefined reference
>> to `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1227:
>> undefined reference
>> to `xc_f90_lda_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/functionals.f90:1228:
>> undefined reference
>> to `xc_f90_func_end_'
>> ../../flib/flib.a(metagga.o): In function `tpsscxc':
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:57:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:58:
>> undefined reference to
>> `xc_f90_mgga_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:60:
>> undefined reference to
>> `xc_f90_func_end_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:68:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:69:
>> undefined reference to
>> `xc_f90_mgga_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:71:
>> undefined reference to
>> `xc_f90_func_end_'
>> ../../flib/flib.a(metagga.o): In function `tb09cxc':
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1415:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1416:
>> undefined reference to
>> `xc_f90_mgga_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1418:
>> undefined reference to
>> `xc_f90_func_end_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1428:
>> undefined reference to
>> `xc_f90_func_init_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1429:
>> undefined reference to
>> `xc_f90_mgga_exc_vxc_'
>> /home/piyukr/espresso-5.1.2/flib/metagga.f90:1431:
>> undefined reference to
>> `xc_f90_func_end_'
>> make[2]: *** [pw.x] Error 1
>> make[2]: Leaving directory
>> `/home/piyukr/espresso-5.1.2/PW/src'
>> make[1]: *** [pw] Error 1
>> make[1]: Leaving directory
>> `/home/piyukr/espresso-5.1.2/PW'
>> make: *** [pw] Error 1
>>
>> I am using intel compilers.
>>
>> Can anyone please tell me what is correct way to
>> link libxc?
>> Thanking You.
>>
>> Piyush Kumar,
>> M.Tech. Student
>> Indian Institute of Technology (IIT), Kanpur,
>> India
>>
>>
>> _______________________________________________
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>>
>>
>>
>>
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