[DFTB-Plus-User] Compiling Error

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Fri Jun 13 01:20:21 CEST 2008

Hello Marcelo,

the problem is the particular combination of mkl libraries
that you are linking against. The options in 


are wrong for your particular system. Unfortunately the 
mkl 10.x series is a bit messy, in particular the exact
combination of libraries that you have to link together
changes depending on the version, what type of parallelism 
you want and the cpu being used (and which compiler). You 
should change the Makefile.user file in src/ to over-ride 
the defaults. Unfortunately I don't have access to the 
version you've got, but something like

LIB_BLAS   = -lmkl_em64t -lguide -lpthread
LIB_LAPACK = -lmkl_lapack


LIB_BLAS = -lmkl
LIB_LAPACK = -lmkl_lapack -lmkl -lguide -lpthread

added at the end of that file may work for you, but experiment and 
look at the mkl documentation.

The section on "Using Intel MKL Parallelism" for your particular MKL 
version may be usefull, in particular you probably want a threaded
blas. In which case you should also set the OMP_NUM_THREADS shell 
variable too before running.



    Dr. B. Hourahine, Department of Physics, SUPA, University of Strathclyde,
      John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom
    Ph +44 141 548 2325 FAX +44 141 552 2891 benjamin.hourahine at strath.ac.uk

The University of Strathclyde is a Scottish resisted charitable body, number SC015263

-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info on behalf of Marcelo Zimmer
Sent: Thu 12/06/2008 21:23
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] Compiling Error
Hello DFTB+ users,

I'm a new user and I'm experiencing some problems during compilation of the
DFTB+ code. I'm trying to install it on Ubuntu 8.04 (kernel 2.6.24-16) in a
core2quad cpu and, in theory, I have all the system requirements needed to
install this software, however the following error message appears after
some compilation has proceeded:

/opt/intel/mkl/ undefined reference
to `mkl_serv_load_fun'
/opt/intel/mkl/ undefined reference
to `mkl_serv_load_dll'

After this message appears, it seems that the script starts to remove some
*.f90 files (The whole message from that critical point on is included at
the end of this email). Does anyone have any idea on how to workaround this?

Thanks in advance,

Marcelo Zimmer

                               Marcelo Zimmer S. Flores
                                 (PhD Physics Student)

       Universidade Estadual de Campinas - UNICAMP
       Instituto de Fisica Gleb Wataghin - IFGW
       Grupo de Solidos Organicos e Novos Materiais - GSONM
       Departamento de Fisica Aplicada (DFA) - Room 61
       Campinas - Sao Paulo - Brazil
       Caixa Postal: 6165
       zimmer at ifi.unicamp.br

ifort -i-static  -O2 -xW -openmp -ip -o dftb+ dftb+.o geoopt.o allocate.o
stepdesc.o accuracy.o conj
grad.o linmin.o constants.o charmanip.o initprogram.o rcm.o sort.o
periodic.o lapackroutines.o messa
ge.o bisection.o linkedlist.o spin.o simple_algebra.o diis_mixer.o scc.o
fileid.o coulomb.o blasrout
ines.o extcharge.o short_gamma.o dummy_thermostat.o md_common.o ranlux.o
orbital_equiv.o simple_mixe
r.o slater_kirkwood.o thermostat.o andersen_thermostat.o temp_profile.o
broyden_mixer.o fifo.o md_in
tegrator.o velocity_verlet.o inputdata_.o type_geometry.o sk_interpolate.o
interpolation.o intrinsic
pr.o mixer_adt.o anderson_mixer.o scc_init.o flib_wxml.o m_wxml_core.o
m_wxml_elstack.o m_wxml_buffe
r.o m_wxml_dictionary.o m_wxml_text.o nonscc.o sk.o populations.o energies.o
formatout.o eigenvects.
o eigensolver.o parser.o oldcompat.o hsdutils2.o hsdparser.o xmlutils.o
m_strings.o flib_dom.o m_dom
_nodelist.o m_dom_types.o m_dom_utils.o m_dom_document.o
m_dom_namednodemap.o m_dom_node.o m_dom_err
or.o m_dom_debug.o m_dom_element.o m_dom_attribute.o m_dom_parse.o
flib_sax.o m_xml_parser.o m_elsta
ck.o m_buffer.o m_fsm.o m_entities.o m_dictionary.o m_charset.o m_debug.o
m_reader.o m_io.o m_xml_er
ror.o m_converters.o hsdutils.o tokenreader.o stringlist.o unitconversion.o
type_geometry_hsd.o tagg
edout.o densitymatrix.o etemp.o hermite.o ext_erfc.o fact.o repulsive.o
forces.o dftb_pls_u.o  -L/op
t/intel/mkl/ -lmkl_lapack -lmkl_em64t /opt/intel/mkl/
/opt/intel/mkl/ undefined reference
to `mkl_serv_load_fun'
/opt/intel/mkl/ undefined reference
to `mkl_serv_load_dll'
make[1]: *** [dftb+] Error 1
rm anderson_mixer.f90 md_integrator.f90 xmlutils.f90 short_gamma.f90
thermostat.f90 geoopt.f90 stepd
esc.f90 slater_kirkwood.f90 spin.f90 inputdata_.f90 repulsive.f90
type_geometry.f90 formatout.f90 mi
xer_adt.f90 dummy_thermostat.f90 fifo.f90 populations.f90 dftb_pls_u.f90
sort.f90 interpolation.f90
dftb+.f90 etemp.f90 andersen_thermostat.f90 densitymatrix.f90 oldcompat.f90
eigensolver.f90 extcharg
e.f90 conjgrad.f90 hsdutils.f90 intrinsicpr.f90 md_common.f90 periodic.f90
broyden_mixer.f90 unitcon
version.f90 parser.f90 linmin.f90 fact.f90 orbital_equiv.f90
type_geometry_hsd.f90 fileid.f90 forces
.f90 nonscc.f90 ext_erfc.f90 linkedlist.f90 diis_mixer.f90 accuracy.f90
tokenreader.f90 temp_profile
.f90 hermite.f90 lapackroutines.f90 charmanip.f90 eigenvects.f90
energies.f90 velocity_verlet.f90 hs
dparser.f90 scc.f90 initprogram.f90 sk_interpolate.f90 bisection.f90
constants.f90 message.f90 tagge
dout.f90 simple_mixer.f90 hsdutils2.f90 scc_init.f90 rcm.f90 coulomb.f90
simple_algebra.f90 stringli
st.f90 blasroutines.f90 allocate.f90 sk.f90 ranlux.f90
make[1]: Leaving directory
make: *** [_obj_x86_64-linux-ifort] Error 2

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