[DFTB-Plus-User] Compilation error

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed Jan 21 18:19:48 CET 2009

Hello Hannah,

the problem is due to a missing LAPACK library. The default ifort option
file in the snapshot is expecting to find the intel MKL library
(which includes the functionality of lapack) in /usr/local/lib but your
system is different in some way. If you have MKL installed elsewhere add

MKL_LIBDIR = genuine location

to Makefile.user at the end. Otherwise if you have a different
LAPACK/BLAS set up, look at examples in sysmakes/make.i686-linux-*



Hannah Fox wrote:
> Hi,
> I'm trying to compile DFTB+ and lots of the following type of errors, before the
> compilation quits:
> eigensolver.f90:(.text+0x33da8): undefined reference to `zheev_'
> eigensolver.f90:(.text+0x34545): undefined reference to `zheev_'
> eigensolver.o: In function `eigensolver_mp_cmplx_cheev_':
> eigensolver.f90:(.text+0x350f8): undefined reference to `cheev_'
> eigensolver.f90:(.text+0x35817): undefined reference to `cheev_'
> eigensolver.o: In function `eigensolver_mp_dble_dsyev_':
> eigensolver.f90:(.text+0x36459): undefined reference to `dsyev_'
> Can anyone help?
> Thanks,
> Hannah Fox
> eigensolver.f90:(.text+0x36eb0): undefined reference to `dsyev_'
> eigensolver.o: In function `eigensolver_mp_real_ssyev_':
> eigensolver.f90:(.text+0x37a26): undefined reference to `ssyev_'
> eigensolver.f90:(.text+0x3836f): undefined reference to `ssyev_'
> make[1]: *** [dftb+] Error 1
> rm md_integrator.f90 short_gamma.f90 old_sk_data.f90 spin.f90 geoopt.f90
> slater_kirkwood.f90 intrinsicpr.f90 dftb+.f90 bisection.f90 slako_eq_grid.f90
> inputdata_.f90 fifo.f90 ranlux.f90 rep_poly.f90 temp_profile.f90 memman.f90
> sort.f90 md_common.f90 coulomb.f90 type_geometry.f90 densitymatrix.f90 fact.f90
> etemp.f90 hsdutils.f90 dftb_pls_u.f90 eigensolver.f90 andersen_thermostat.f90
> extcharge.f90 berendsen_thermostat.f90 ext_erfc.f90 initprogram.f90
> broyden_mixer.f90 orbital_equiv.f90 xmlutils.f90 sk.f90 forces.f90 linmin.f90
> diis_mixer.f90 repulsive.f90 formatout.f90 accuracy.f90 mixer_adt.f90
> hermite.f90 lapackroutines.f90 eigenvects.f90 type_geometry_hsd.f90
> linkedlist.f90 charmanip.f90 velocity_verlet.f90 tokenreader.f90 hsdparser.f90
> energies.f90 scc.f90 unitconversion.f90 periodic.f90 parser.f90 message.f90
> taggedout.f90 blasroutines.f90 thermostat.f90 rep_cont.f90 nonscc.f90 rcm.f90
> populations.f90 hsdutils2.f90 oldcompat.f90 slako_cont.f90 scc_init.f90
> simple_algebra.f90 stringlist.f90 rep_spline.f90 dummy_thermostat.f90
> conjgrad.f90 simple_mixer.f90 stepdesc.f90 common_types.f90 allocate.f90
> fileid.f90 constants.f90 interpolation.f90 anderson_mixer.f90
> make[1]: Leaving directory
> `/net/maul/Volumes/Corcelli/hfox1/dftb/code/prg_dftb/_obj_i686-linux-ifort'
> make: *** [_obj_i686-linux-ifort] Error 2
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     Dr. B. Hourahine, 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 University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263

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