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

[Anshu Gaur]

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