[DFTB-Plus-User] DFTB+-MPI=NEGF-R4732 compilation error - SCALAPACK

Nick Papior nickpapior at gmail.com
Tue Aug 22 21:48:55 CEST 2017


Dear Anshu,

Try and reverse the linker lines such that the lapack and blas libraries
are *after* the scalapack libraries:

i.e.

-lscalapack -lreflapack -lrefblas

This should resolve the missing references.

2017-08-22 20:19 GMT+02:00 Anshu Gaur <agaur at iitk.ac.in>:

> Dear Sir/Madam,
>
> Is there a recommended version of scalapack to be used while compiling
> dftb+-mpi-negf code? I'm using scalapack-2.0.2 from netlib. Clearly there
> is some issue withfunctions defined in 'libscalapack.a'. How do I overcome
> this.
>
> Regards,
>
>
> ----------------------------------------------------------------
>
> mpif90 -openmp  -o dftb+ main.o mpiglobal.o mpifx_extlib.o dftb+.o shift.o
> accuracy.o common_types.o allocate.o geoopt.o conjgrad.o linmin.o
> constants.o stepdesc.o mainio.o sparse2dense.o memman.o periodic.o sort.o
> message.o bisection.o linkedlist.o simple_algebra.o fileid.o blasroutines.o
> blas.o fifo.o charmanip.o initprogram.o libnegf_vars.o wrapped_intrinsics.o
> disp_uff.o disp_common.o error_function.o inputconversion.o diis_mixer.o
> lapackroutines.o lapack.o scc.o coulomb.o scalapackfx_extlib.o timer.o
> extcharge.o charge_constraints.o short_gamma.o dummy_thermostat.o
> md_common.o ranlux.o slako_cont.o slako_eq_grid.o interpolation.o
> orbital_equiv.o nhc_thermostat.o energies.o temp_profile.o simple_mixer.o
> numericalDerivs.o thermostat.o berendsen_thermostat.o andersen_thermostat.o
> spin.o disp_slaterkirkwood.o poisson_int.o inputdata_.o rep_cont.o
> rep_poly.o rep_spline.o dispersion.o poisson_vars.o gprecision.o
> type_geometry.o structure.o gallocation.o mpi_poisson.o parameters.o
> gconstants.o parcheck.o poisson.o gewald.o gclock.o bulkpot.o fancybc.o
> broyden_mixer.o thirdorder.o parallel.o etemp.o hermite.o fact.o
> md_integrator.o velocity_verlet.o intrinsicpr.o negf_int.o mat_conv.o
> mixer_adt.o anderson_mixer.o scc_init.o dftb_pls_u.o eigensolver.o nonscc.o
> sk.o populations.o constraints.o angmomentum.o qm.o potentials.o
> formatout.o xmlf90.o eigenvects.o parser.o stringlist.o hsdutils2.o
> hsdparser.o xmlutils.o hsdutils.o tokenreader.o unitconversion.o
> disp_uff_data.o general_list.o oldcompat.o wrapped_pointers.o
> type_geometry_hsd.o old_sk_data.o stressTensor.o taggedout.o
> densitymatrix.o repulsive.o spinorbit.o forces.o
> -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/libnegf -lnegf
> -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/sparskit
> -lzsparskit -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/mudpack
> -lmudpack -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/xmlf90
> -lxmlf90 -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/scalapackfx/src
> -lscalapackfx -L/home/anshu/Sim-Software/DFTB/src/prg_dftb/../../extlib/mpifx/src
> -lmpifx -L/home/anshu/Sim-Software/scalapack_installer/install/lib -ltmg
> -lreflapack -L/home/anshu/Sim-Software/scalapack_installer/install/lib
> -lrefblas -L/home/anshu/Sim-Software/scalapack_installer/install/lib
> -lscalapack
> /home/anshu/Sim-Software/scalapack_installer/install/lib/
> libscalapack.a(PB_Cctypeset.o): In function `PB_Cctypeset':
> PB_Cctypeset.c:(.text+0x265): undefined reference to `csymm_'
> PB_Cctypeset.c:(.text+0x27b): undefined reference to `csyrk_'
> PB_Cctypeset.c:(.text+0x291): undefined reference to `csyr2k_'
> /home/anshu/Sim-Software/scalapack_installer/install/lib/
> libscalapack.a(PB_Cztypeset.o): In function `PB_Cztypeset':
> PB_Cztypeset.c:(.text+0x275): undefined reference to `zsymm_'
> PB_Cztypeset.c:(.text+0x28b): undefined reference to `zsyrk_'
> PB_Cztypeset.c:(.text+0x2a1): undefined reference to `zsyr2k_'
> /home/anshu/Sim-Software/scalapack_installer/install/lib/libscalapack.a(cvvdotu.o):
> In function `cvvdotu_':
> cvvdotu.f:(.text+0x2b): undefined reference to `cdotu_'
> /home/anshu/Sim-Software/scalapack_installer/install/lib/libscalapack.a(zvvdotu.o):
> In function `zvvdotu_':
> zvvdotu.f:(.text+0x2b): undefined reference to `zdotu_'
> collect2: error: ld returned 1 exit status
> /home/anshu/Sim-Software/DFTB/src/prg_dftb/GNUmakefile:44: recipe for
> target 'dftb+' failed
> make[1]: *** [dftb+] Error 1
> make[1]: Leaving directory '/home/anshu/Sim-Software/DFTB
> /src/prg_dftb/_obj_x86_64-linux-ifort-mpi'
> ../Makefile.objdir:69: recipe for target '_obj_x86_64-linux-ifort-mpi'
> failed
> make: *** [_obj_x86_64-linux-ifort-mpi] Error 2
>
> ________________________________
>
> --
> Anshu Gaur
>
>
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Kind regards Nick
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