[Pw_forum] Error in compiling QE with libxc
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Wed Aug 19 16:22:27 CEST 2015
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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