<div dir="ltr">Dear Anshu,<div><br></div><div>Try and reverse the linker lines such that the lapack and blas libraries are <i>after</i>¬†the scalapack libraries:<div><br></div><div>i.e.</div><div><br></div><div>-lscalapack -lreflapack -lrefblas</div><div><br></div></div><div>This should resolve the missing references.</div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-08-22 20:19 GMT+02:00 Anshu Gaur <span dir="ltr"><<a href="mailto:agaur@iitk.ac.in" target="_blank">agaur@iitk.ac.in</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Sir/Madam,<br>
<br>
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.<br>
<br>
Regards,<br>
<br>
<br>
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<br>
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/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>libnegf -lnegf -L/home/anshu/Sim-Software/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>sparskit -lzsparskit -L/home/anshu/Sim-Software/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>mudpack -lmudpack -L/home/anshu/Sim-Software/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>xmlf90 -lxmlf90 -L/home/anshu/Sim-Software/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>scalapackfx/src -lscalapackfx -L/home/anshu/Sim-Software/DFT<wbr>B/src/prg_dftb/../../extlib/<wbr>mpifx/src -lmpifx -L/home/anshu/Sim-Software/sca<wbr>lapack_installer/install/lib -ltmg -lreflapack -L/home/anshu/Sim-Software/sca<wbr>lapack_installer/install/lib -lrefblas -L/home/anshu/Sim-Software/sca<wbr>lapack_installer/install/lib -lscalapack<br>
/home/anshu/Sim-Software/scala<wbr>pack_installer/install/lib/<wbr>libscalapack.a(PB_Cctypeset.o)<wbr>: In function `PB_Cctypeset':<br>
PB_Cctypeset.c:(.text+0x265): undefined reference to `csymm_'<br>
PB_Cctypeset.c:(.text+0x27b): undefined reference to `csyrk_'<br>
PB_Cctypeset.c:(.text+0x291): undefined reference to `csyr2k_'<br>
/home/anshu/Sim-Software/scala<wbr>pack_installer/install/lib/<wbr>libscalapack.a(PB_Cztypeset.o)<wbr>: In function `PB_Cztypeset':<br>
PB_Cztypeset.c:(.text+0x275): undefined reference to `zsymm_'<br>
PB_Cztypeset.c:(.text+0x28b): undefined reference to `zsyrk_'<br>
PB_Cztypeset.c:(.text+0x2a1): undefined reference to `zsyr2k_'<br>
/home/anshu/Sim-Software/scala<wbr>pack_installer/install/lib/<wbr>libscalapack.a(cvvdotu.o): In function `cvvdotu_':<br>
cvvdotu.f:(.text+0x2b): undefined reference to `cdotu_'<br>
/home/anshu/Sim-Software/scala<wbr>pack_installer/install/lib/<wbr>libscalapack.a(zvvdotu.o): In function `zvvdotu_':<br>
zvvdotu.f:(.text+0x2b): undefined reference to `zdotu_'<br>
collect2: error: ld returned 1 exit status<br>
/home/anshu/Sim-Software/DFTB/<wbr>src/prg_dftb/GNUmakefile:44: recipe for target 'dftb+' failed<br>
make[1]: *** [dftb+] Error 1<br>
make[1]: Leaving directory '/home/anshu/Sim-Software/DFTB<wbr>/src/prg_dftb/_obj_x86_64-linu<wbr>x-ifort-mpi'<br>
../Makefile.objdir:69: recipe for target '_obj_x86_64-linux-ifort-mpi' failed<br>
make: *** [_obj_x86_64-linux-ifort-mpi] Error 2<br>
<br>
______________________________<wbr>__<span class="HOEnZb"><font color="#888888"><br>
<br>
-- <br>
Anshu Gaur<br>
<br>
<br>
______________________________<wbr>_________________<br>
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<a href="mailto:DFTB-Plus-User@mailman.zfn.uni-bremen.de" target="_blank">DFTB-Plus-User@mailman.zfn.uni<wbr>-bremen.de</a><br>
<a href="https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user" rel="noreferrer" target="_blank">https://mailman.zfn.uni-bremen<wbr>.de/cgi-bin/mailman/listinfo/<wbr>dftb-plus-user</a></font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div>Kind regards Nick</div></div></div>
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