Hi Issue is : siesta 4.1-b3 MPI" Installation. I found the following issue and quite unsuccessful .
I have following module's installed in our HPC. ps-01:siesta-4.1-b3] module load lapack/3.4.2 ps-01:siesta-4.1-b3] module load openmpi/1.8.8 ps-01:siesta-4.1-b3] module load numa/2.0.11 ps-01:siesta-4.1-b3] module load openblas/0.2.19 In order to give the link of MPI, I checked the path of mpif90 in our cluster less /apps/openmpi/2.0.2/bin/mpif90 /apps/openmpi/2.0.2/bin/mpif90" may be a binary file. See it anyway? In order to give the link of SCLAPACK, I checked the path of libscalapack.a in our cluster less /apps/products/scalapack/2.0.2/arch/power8/xl-15.1+smpi-10.1/lib/ libscalapack.a "/apps/products/scalapack/2.0.2/arch/power8/xl-15.1+smpi-10.1/lib/ libscalapack.a" may be a binary file. See it anyway? For the part of LAPACK and BLAS, sincce LAPACK and BLAS were library shipped with SIESTA. I let this default command in archfile. COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a Here is my arch.make file : # # Copyright (C) 1996-2016 The SIESTA group # This file is distributed under the terms of the # GNU General Public License: see COPYING in the top directory # or http://www.gnu.org/copyleft/gpl.txt. # See Docs/Contributors.txt for a list of contributors. # #------------------------------------------------------------------- # arch.make file for gfortran compiler. # To use this arch.make file you should rename it to # arch.make # or make a sym-link. # For an explanation of the flags see DOCUMENTED-TEMPLATE.make .SUFFIXES: .SUFFIXES: .f .F .o .c .a .f90 .F90 SIESTA_ARCH = unknown CC = mpicc FPP = $(FC) -E -P -x c FC = mpif90 ####FC_SERIAL = gfortran FFLAGS = -O2 -fPIC -ftree-vectorize AR = ar RANLIB = ranlib SYS = nag SP_KIND = 4 DP_KIND = 8 KINDS = $(SP_KIND) $(DP_KIND) LDFLAGS = COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a ###FPPFLAGS = $(DEFS_PREFIX)-DFC_HAVE_ABORT MPI_INTERFACE = libmpi_f90.a MPI_INCLUDE = . FPPFLAGS += -DMPI LIBS += -L/apps/products/scalapack/2.0.2/arch/power8/xl-15.1+smpi-10.1/lib/ - lscalapack # Dependency rules --------- FFLAGS_DEBUG = -g -O1 # your appropriate flags here... # The atom.f code is very vulnerable. Particularly the Intel compiler # will make an erroneous compilation of atom.f with high optimization # levels. atom.o: atom.F $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< .c.o: $(CC) -c $(CFLAGS) $(INCFLAGS) $(CPPFLAGS) $< .F.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< .F90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< .f.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< .f90.o: $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $< Here are my steps : I) sh ../Src/obj_setup.sh *** Compilation setup done. *** Remember to copy an arch.make file into the directory. *** These files are template arch.make files: *** gfortran.make (for gfortran compiler) *** intel.make (for intel compiler) *** DOCUMENTED-TEMPLATE.make (requires customization) II) make iii) Here is my compilation error make Compilation architecture to be used: unknown If this is not what you want, create the right arch.make file using the models in Src/Sys Hit ^C to abort... ==> Incorporating information about present compilation (compiler and flags) make "FPPFLAGS=-DMPI" compinfo.o make[1]: Entering directory `/home/ps/siesta-4.1-b3/Obj' mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI compinfo.F90 make[1]: Leaving directory `/home/ps/siesta-4.1-b3/Obj' make[1]: Entering directory `/home/ps/siesta-4.1-b3/Obj/MPI' mpif90 -c -O2 -fPIC -ftree-vectorize -I. /home/ps/siesta-4.1-b3/Src/MPI/ mpi__include.f90 if [ -z "4 8" ] ; then make kind_explorer ; fi make int_explorer make[2]: Entering directory `/home/ps/siesta-4.1-b3/Obj/MPI' mpif90 -c -O2 -fPIC -ftree-vectorize -I. /home/ps/siesta-4.1-b3/Src/MPI/ int_explorer.f90 mpif90 -O2 -fPIC -ftree-vectorize -o int_explorer int_explorer.o make[2]: Leaving directory `/home/ps/siesta-4.1-b3/Obj/MPI' sh /home/ps/siesta-4.1-b3/Src/MPI/generate.sh "4 8" ===> Generating module files from templates... int def: 4 8-byte int kind: 8 Your computer's default precision int kind is: 4 ..... ...... ...... ..... ... mpif90 -c -O2 -fPIC -ftree-vectorize -I../wxml /home/ps/siesta-4.1-b3/Src/ xmlparser/m_xml_parser.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../wxml /home/ps/siesta-4.1-b3/Src/ xmlparser/flib_sax.f90 ar cru libxmlparser.a m_debug.o m_buffer.o m_elstack.o m_dictionary.o m_io.o m_reader.o m_converters.o m_charset.o m_entities.o m_xml_error.o m_fsm.o m_xml_parser.o flib_sax.o ranlib libxmlparser.a cp libxmlparser.a .. make[1]: Leaving directory `/home/ps/siesta-4.1-b3/Obj/xmlparser' (cd SiestaXC ; make -j 1 \ "VPATH_ROOT=/home/ps/siesta-4.1-b3/Src" \ "INCFLAGS=-I../MPI" \ "FFLAGS=-O2 -fPIC -ftree-vectorize" module ) make[1]: Entering directory `/home/ps/siesta-4.1-b3/Obj/SiestaXC' mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/class_OrbitalDistribution.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/parallel.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/debugmpi.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/local_sys.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ m_io.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/precision.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/alloc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ bessph.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ cellsubs.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ sorting.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ minvec.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ chkgmx.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/fft1d.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ interpolation.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/moreParallelSubs.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ m_walltime.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/m_timer.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ timer_tree.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/pxf.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/m_fft_gpfa.F mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ radfft.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/timer.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/ldaxc.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/am05.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/ggaxc.f mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/mesh1d.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/debugxc.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/vv_vdwxc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/vdwxc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI /home/ps/siesta-4.1-b3/Src/ SiestaXC/xcmod.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/atomxc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/array.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/mesh3d.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/fft3d.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/fftr.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/cellxc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -I../MPI -DMPI /home/ps/siesta-4.1-b3/ Src/SiestaXC/siestaxc.F90 ar cru libSiestaXC.a alloc.o bessph.o cellsubs.o debugmpi.o chkgmx.o fft1d.o interpolation.o minvec.o m_io.o moreParallelSubs.o class_OrbitalDistribution.o m_timer.o timer_tree.o m_walltime.o parallel.o precision.o pxf.o radfft.o m_fft_gpfa.o sorting.o timer.o atomxc.o cellxc.o debugxc.o ggaxc.o ldaxc.o siestaxc.o vdwxc.o xcmod.o fft3d.o fftr.o mesh1d.o mesh3d.o am05.o vv_vdwxc.o array.o local_sys.o ranlib libSiestaXC.a cp *.mod *.a .. make[1]: Leaving directory `/home/ps/siesta-4.1-b3/Obj/SiestaXC' ==> Compiling libsiestaLAPACK.a in Libs... make[1]: Entering directory `/home/ps/siesta-4.1-b3/Obj/Libs' mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/Libs/ lapack.F ar cru libsiestaLAPACK.a lapack.o ranlib libsiestaLAPACK.a make[1]: Leaving directory `/home/ps/siesta-4.1-b3/Obj/Libs' ==> Compiling libsiestaBLAS.a in Libs... make[1]: Entering directory `/home/ps/siesta-4.1-b3/Obj/Libs' mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/Libs/ blas.F ar cru libsiestaBLAS.a blas.o ranlib libsiestaBLAS.a make[1]: Leaving directory `/home/ps/siesta-4.1-b3/Obj/Libs' mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ precision.F mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ parallel.F mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ siesta_cml.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ sys.F mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/m_io.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ alloc.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ interpolation.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/xml.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/radial.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ atm_types.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ spher_harm.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ atmfuncs.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/units.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ automatic_cell.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ atom_options.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/arw.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/mneighb.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ onmod.F mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ spatial.F mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ atomlwf.F mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ atmparams.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ pseudopotential.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ basis_types.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ chemical.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ periodic_table.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ basis_specs.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ bsc_xcmod.F mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/bessph ..... ...... ...... ..... ..... ...... ...... ..... ..... ...... ...... ..... mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ fdf_extra.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_ts_method.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ m_ts_charge.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_17.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_18.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_19.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_20.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_22.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_24.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_26.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_28.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_fermi_30.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_gauss_quad.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_integrate.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ m_ts_aux.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_ts_io_contour.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_ts_contour_eq.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_ts_contour_neq.f90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ m_ts_contour.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ m_ts_hartree.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ create_Sparsity_Union.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ m_sparsity_handling.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ class_TriMat.F90 mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ timer_tree.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ extrae_eventllist.F90 /home/ps/siesta-4.1-b3/Src/extrae_eventllist.F90:127:0: warning: extra tokens at end of #endif directive [enabled by default] #endif TRACING ^ mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/ extrae_module.f90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ timer.F90 mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ vmb.F mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/vmatsp.f mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/volcel.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ cdiag.F mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ rdiag.F .................... ................... ....................... ........................ ......................... ............................. mpif90 -c -O2 -fPIC -ftree-vectorize /home/ps/siesta-4.1-b3/Src/nag.f mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ pxf.F90 mpicc -c -I/apps/libs/OpenBlas/0.2.19/gcc-4.9.4/include -I/apps/libs/lapack/ 3.4.2//include -I/apps/libs/OpenBlas/0.2.19/gcc-4.9.4/include -I/apps/libs/ lapack/3.4.2//include /home/ps/siesta-4.1-b3/Src/sockets.c mpif90 -c -O2 -fPIC -ftree-vectorize -DMPI /home/ps/siesta-4.1-b3/Src/ siesta.F mpif90 -o siesta \ automatic_cell.o atom_options.o arw.o atomlwf.o bands.o basis_enthalpy.o bessph.o bonds.o born_charge.o cellxc_mod.o cgwf.o chkdim.o chkgmx.o chempot.o coceri.o coxmol.o cross.o compute_norm.o denmat.o denmatlomem.o detover.o dfscf.o m_diagon_opt.o diagon.o digcel.o fft.o dhscf.o constr.o diagk_file.o diagg.o diagk.o diagkp.o diag2g.o diag2k.o diag3g.o diag3k.o diagpol.o diagsprl.o dipole.o dismin.o dnaefs.o doping_uniform.o dot.o m_efield.o egandd.o ener3.o ener3lomem.o errorf.o extrapolon.o m_fixed.o interpolation.o gradient.o gradientlomem.o grdsam.o hsparse.o idiag.o initatom.o inver.o iodm_netcdf.o iodmhs_netcdf.o iogrid_netcdf.o iolwf.o iozm.o ipack.o iopipes.o iosockets.o iowfs_netcdf.o kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o linpack.o local_DOS.o madelung.o mesh.o meshphi.o meshdscf.o memory.o meshsubs.o metaforce.o m_supercell.o mulliken.o minvec.o naefs.o m_new_dm.o normalize_dm.o ordern.o outcell.o outcoor.o m_fft_gpfa.o pdos.o pdosg.o pdosk.o pdoskp.o phirphi.o pixmol.o plcharge.o projected_DOS.o propor.o m_partial_charges.o randomg.o reclat.o redcel.o reinit.o reord.o reordpsi.o rhoofd.o rhoofdsp.o rhooda.o savepsi.o shaper.o timer_tree.o timer.o vmb.o vmat.o vmatsp.o volcel.o cdiag.o rdiag.o cgvc.o cgvc_zmatrix.o m_convergence.o iocg.o ioeig.o iofa.o iokp.o iomd.o kpoint_pdos.o typecell.o ofc.o poison.o readsp.o radfft.o write_md_record.o kpoint_grid.o find_kgrid.o proximity_check.o state_init.o siesta_move.o setup_hamiltonian.o compute_dm.o mixer.o scfconvergence_test.o post_scf_work.o state_analysis.o write_subs.o siesta_init.o struct_init.o siesta_options.o read_options.o siesta_geom.o siesta_analysis.o siesta_end.o siesta_forces.o io.o sparse_matrices.o coor.o atm_transfer.o broadcast_basis.o eggbox.o dsyevds.o zheevds.o optical.o phirphi_opt.o reoptical.o transition_rate.o initparallel.o show_distribution.o setspatial.o setatomnodes.o uncell.o cart2frac.o obc.o precision.o sys.o m_cell.o files.o spatial.o parallel.o parallelsubs.o parsing.o chemical.o atom.o atmparams.o m_mpi_utils.o fdf_extra.o m_iorho.o atmfuncs.o listsc.o memoryinfo.o m_memory.o sorting.o atomlist.o atm_types.o old_atmfuncs.o radial.o alloc.o spher_harm.o periodic_table.o version.o timestamp.o basis_types.o xml.o pseudopotential.o basis_specs.o basis_io.o ldau.o ldau_specs.o onmod.o densematrix.o writewave.o on_subs.o fermid.o m_broyddj.o electrostatic.o mneighb.o globalise.o siesta_cmlsubs.o siesta_cml.o units.o zmatrix.o m_broyden_mixing.o forhar.o m_walltime.o m_wallclock.o m_iostruct.o nlefsm.o overfsm.o overlap.o conjgr.o conjgr_old.o m_energies.o m_steps.o m_broyddj_nocomm.o broyden_optim.o ioxv.o dynamics.o md_out.o molecularmechanics.o zm_broyden_optim.o cell_broyden_optim.o remove_intramol_pressure.o m_ntm.o m_dipol.o m_kinetic.o m_rmaxh.o m_forces.o m_stress.o m_eo.o m_spin.o m_gamma.o m_hsx.o m_fire.o setup_H0.o get_kpoints_scale.o get_target_stress.o fire_optim.o zm_fire_optim.o cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o pdos2g.o pdos2k.o pdos3g.o pdos3k.o spinorbit.o moments.o fsiesta_mpi.o final_H_f_stress.o debugmpi.o qsort.o save_density_matrix.o m_dscfcomm.o schecomm.o moremeshsubs.o domain_decom.o printmatrix.o mmio.o pspltm1.o lenstr.o setup_ordern_indexes.o m_iodm.o m_iodm_old.o m_filter.o m_io.o m_timer.o extrae_module.o extrae_eventllist.o moreParallelSubs.o read_xc_info.o siesta_master.o bsc_xcmod.o bsc_cellxc.o xc.o vacuum_level.o write_orb_indx.o rdiag_elpa.o elpa1.o elpa2.o elpa2_kernels.o rdiag_mrrr.o die.o m_pexsi.o m_pexsi_driver.o m_pexsi_dos.o m_pexsi_local_dos.o m_redist_spmatrix.o class_Distribution.o m_dminim.o m_zminim.o m_getopts.o f2kcli.o m_svd.o m_matio.o rusage.o memory_snapshot.o compute_ebs_shift.o memory_all.o matel_registry.o register_rfs.o new_matel.o kpoint_convert.o m_target_stress.o compute_max_diff.o m_mixing.o m_mixing_scf.o m_trialorbitalclass.o siesta2wannier90.o m_planewavematrixvar.o delk.o m_planewavematrix.o m_digest_nnkp.o broadcast_projections.o compute_pw_matrix.o m_writedelk.o mmn.o m_noccbands.o amn.o m_overkkneig.o write_inp_wannier.o diagonalizeHk.o m_orderbands.o m_check_walltime.o print_spin.o class_OrbitalDistribution.o class_Sparsity.o class_Data1D.o class_Data2D.o class_SpData1D.o class_SpData2D.o restructSpData2D.o extrapolateSpData2D.o class_Geometry.o class_Fstack_Data1D.o class_Pair_Data1D.o class_Fstack_Pair_Data1D.o class_Pair_Geometry_SpData2D.o class_Fstack_Pair_Geometry_SpData2D.o class_Pair_SpData1D.o class_Fstack_Pair_SpData1D.o class_TriMat.o m_trimat_invert.o m_uuid.o object_debug.o m_rhog.o rhofft.o m_diis.o compute_energies.o m_char.o m_os.o intrinsic_missing.o geom_helper.o m_sparse.o m_handle_sparse.o m_mesh_node.o create_Sparsity_SC.o create_Sparsity_Union.o m_gauss_quad.o m_gauss_fermi_inf.o m_gauss_fermi_30.o m_gauss_fermi_28.o m_gauss_fermi_26.o m_gauss_fermi_24.o m_gauss_fermi_22.o m_gauss_fermi_20.o m_gauss_fermi_19.o m_gauss_fermi_18.o m_gauss_fermi_17.o m_integrate.o m_interpolate.o m_mat_invert.o m_monitor.o m_iterator.o m_pivot_array.o m_pivot.o m_pivot_methods.o atom_graph.o m_geom_aux.o m_geom_objects.o m_geom_box.o m_geom_coord.o m_geom_square.o m_geom_plane.o m_charge_add.o m_hartree_add.o m_io_s.o m_region.o m_sparsity_handling.o m_ncdf_siesta.o m_ncdf_io.o m_exp_coord.o flook_siesta.o siesta_dicts.o m_cite.o m_ts_io.o nag.o pxf.o sockets.o fsockets.o siesta.o libfdf.a libwxml.a libxmlparser.a \ libSiestaXC.a libmpi_f90.a \ libsiestaLAPACK.a libsiestaBLAS.a -L/apps/products/scalapack/ 2.0.2/arch/power8/xl-15.1+smpi-10.1/lib/ -lscalapack m_dminim.o: In function `__m_dminim_MOD_calc_coeff': m_dminim.F90:(.text+0x358): undefined reference to `pdlatra_' m_dminim.F90:(.text+0x58c): undefined reference to `pdlatra_' m_dminim.F90:(.text+0x918): undefined reference to `pdlatra_' m_dminim.F90:(.text+0xd20): undefined reference to `pdtran_' m_dminim.o: In function `__m_dminim_MOD_calc_grad': m_dminim.F90:(.text+0x1e94): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x20b8): undefined reference to `pdgemm_' m_dminim.o: In function `__m_dminim_MOD_calc_a': m_dminim.F90:(.text+0x2554): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x2770): undefined reference to `pdgemm_' m_dminim.o: In function `__m_dminim_MOD_minim_cg': m_dminim.F90:(.text+0x2be0): undefined reference to `blacs_get_' m_dminim.F90:(.text+0x2c18): undefined reference to `blacs_gridinit_' m_dminim.F90:(.text+0x2c38): undefined reference to `blacs_get_' m_dminim.F90:(.text+0x2c68): undefined reference to `blacs_gridinit_' m_dminim.F90:(.text+0x2c7c): undefined reference to `blacs_get_' m_dminim.F90:(.text+0x2c9c): undefined reference to `blacs_gridinit_' m_dminim.F90:(.text+0x2ccc): undefined reference to `blacs_gridinfo_' m_dminim.F90:(.text+0x2cf0): undefined reference to `numroc_' m_dminim.F90:(.text+0x2da4): undefined reference to `descinit_' m_dminim.F90:(.text+0x2e04): undefined reference to `descinit_' m_dminim.F90:(.text+0x2e64): undefined reference to `descinit_' m_dminim.F90:(.text+0x2ecc): undefined reference to `descinit_' m_dminim.F90:(.text+0x3a14): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0x3e2c): undefined reference to `pdsygst_' m_dminim.F90:(.text+0x40d4): undefined reference to `pdtran_' m_dminim.F90:(.text+0x41dc): undefined reference to `pdlaset_' m_dminim.F90:(.text+0x4350): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0x497c): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0x4d1c): undefined reference to `pdlaset_' m_dminim.F90:(.text+0x4d5c): undefined reference to `pdlaset_' m_dminim.F90:(.text+0x59c4): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x5ad8): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x5b74): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x5c0c): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x5d1c): undefined reference to `pdgemm_' m_dminim.o:m_dminim.F90:(.text+0x60c0): more undefined references to `pdgemm_' follow m_dminim.o: In function `__m_dminim_MOD_minim_cg': m_dminim.F90:(.text+0x8144): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0x89f8): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0x97f4): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0xa204): undefined reference to `pdgemm_' m_dminim.F90:(.text+0xa638): undefined reference to `pdgemm_' m_dminim.F90:(.text+0xae68): undefined reference to `pdtrsm_' m_dminim.F90:(.text+0xb0a8): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0xc220): undefined reference to `pdlaset_' m_dminim.F90:(.text+0xc7f4): undefined reference to `pdgemm_' m_dminim.F90:(.text+0xd66c): undefined reference to `pdgetrf_' m_dminim.F90:(.text+0xd748): undefined reference to `pdgetri_' m_dminim.F90:(.text+0xd878): undefined reference to `pdgetri_' m_dminim.F90:(.text+0xdaa0): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0xee90): undefined reference to `pdtrmm_' m_dminim.F90:(.text+0xf580): undefined reference to `pdgemr2d_' m_dminim.F90:(.text+0xf61c): undefined reference to `pdpotrf_' m_dminim.F90:(.text+0xf9c0): undefined reference to `blacs_gridinfo_' m_dminim.F90:(.text+0xf9ec): undefined reference to `numroc_' m_dminim.F90:(.text+0xfa20): undefined reference to `numroc_' m_dminim.F90:(.text+0xfa50): undefined reference to `numroc_' m_dminim.F90:(.text+0xfa9c): undefined reference to `numroc_' m_dminim.F90:(.text+0xfaf0): undefined reference to `descinit_' m_dminim.F90:(.text+0xfb94): undefined reference to `blacs_get_' m_dminim.F90:(.text+0xfbc0): undefined reference to `blacs_gridinit_' m_dminim.F90:(.text+0xfbd4): undefined reference to `blacs_get_' m_dminim.F90:(.text+0xfbf0): undefined reference to `blacs_gridinit_' m_dminim.o: In function `__m_dminim_MOD_calc_a_sparse.constprop.0': m_dminim.F90:(.text+0x115bc): undefined reference to `pdgemm_' m_dminim.o: In function `__m_dminim_MOD_calc_densmat_sparse.constprop.1': m_dminim.F90:(.text+0x11b6c): undefined reference to `pdgemm_' m_dminim.o: In function `__m_dminim_MOD_minim_cg_sparse': m_dminim.F90:(.text+0x145cc): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x14654): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x15388): undefined reference to `pdgemm_' m_dminim.o:m_dminim.F90:(.text+0x1541c): more undefined references to `pdgemm_' follow m_dminim.o: In function `__m_dminim_MOD_minim_cg_sparse': m_dminim.F90:(.text+0x17544): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0x18380): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0x18d34): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x19a9c): undefined reference to `pdgeadd_' m_dminim.F90:(.text+0x1a4bc): undefined reference to `blacs_gridinfo_' m_dminim.F90:(.text+0x1a4e4): undefined reference to `numroc_' m_dminim.F90:(.text+0x1a570): undefined reference to `descinit_' m_dminim.F90:(.text+0x1a5cc): undefined reference to `descinit_' m_dminim.F90:(.text+0x1a628): undefined reference to `descinit_' m_dminim.F90:(.text+0x1b0ac): undefined reference to `blacs_get_' m_dminim.F90:(.text+0x1b0d4): undefined reference to `blacs_gridinit_' m_dminim.F90:(.text+0x1c0fc): undefined reference to `pdlaset_' m_dminim.F90:(.text+0x1c648): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x1c6f4): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x1c78c): undefined reference to `pdgemm_' m_dminim.F90:(.text+0x1cc84): undefined reference to `pdgetrf_' m_dminim.F90:(.text+0x1cdb4): undefined reference to `pdgetri_' m_dminim.F90:(.text+0x1cedc): undefined reference to `pdgetri_' m_dminim.o: In function `__m_dminim_MOD_calc_densmat': m_dminim.F90:(.text.unlikely+0x650): undefined reference to `pdgemm_' m_dminim.F90:(.text.unlikely+0x864): undefined reference to `pdgemm_' m_dminim.F90:(.text.unlikely+0xa8c): undefined reference to `pdgemm_' m_zminim.o: In function `__m_zminim_MOD_calc_coeff': m_zminim.F90:(.text+0x2f8): undefined reference to `pzlatra_' m_zminim.F90:(.text+0x4ec): undefined reference to `pzlatra_' m_zminim.F90:(.text+0x7dc): undefined reference to `pzlatra_' m_zminim.F90:(.text+0xb5c): undefined reference to `pztranc_' m_zminim.o: In function `__m_zminim_MOD_calc_grad': m_zminim.F90:(.text+0x1b48): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x1d6c): undefined reference to `pzgemm_' m_zminim.o: In function `__m_zminim_MOD_calc_a': m_zminim.F90:(.text+0x2204): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x2420): undefined reference to `pzgemm_' m_zminim.o: In function `__m_zminim_MOD_minim_cg.constprop.0': m_zminim.F90:(.text+0x29b4): undefined reference to `blacs_get_' m_zminim.F90:(.text+0x29f0): undefined reference to `blacs_gridinit_' m_zminim.F90:(.text+0x2a10): undefined reference to `blacs_get_' m_zminim.F90:(.text+0x2a40): undefined reference to `blacs_gridinit_' m_zminim.F90:(.text+0x2a54): undefined reference to `blacs_get_' m_zminim.F90:(.text+0x2a74): undefined reference to `blacs_gridinit_' m_zminim.F90:(.text+0x38c4): undefined reference to `pzhegst_' m_zminim.F90:(.text+0x3ba0): undefined reference to `pztranc_' m_zminim.F90:(.text+0x3c48): undefined reference to `pzlaset_' m_zminim.F90:(.text+0x3df8): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0x4d48): undefined reference to `pzlaset_' m_zminim.F90:(.text+0x4d88): undefined reference to `pzlaset_' m_zminim.F90:(.text+0x5d64): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x62f0): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x63cc): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x7270): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x732c): undefined reference to `pzgemm_' m_zminim.o:m_zminim.F90:(.text+0x7424): more undefined references to `pzgemm_' follow m_zminim.o: In function `__m_zminim_MOD_minim_cg.constprop.0': m_zminim.F90:(.text+0x8dd8): undefined reference to `pzgetrf_' m_zminim.F90:(.text+0x8ef4): undefined reference to `pzgetri_' m_zminim.F90:(.text+0x907c): undefined reference to `pzgetri_' m_zminim.F90:(.text+0x9408): undefined reference to `pzgemr2d_' m_zminim.F90:(.text+0x968c): undefined reference to `pzgemr2d_' m_zminim.F90:(.text+0xa118): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0xb0d8): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0xbea0): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xc354): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xcdec): undefined reference to `pztrsm_' m_zminim.F90:(.text+0xd548): undefined reference to `pzgemr2d_' m_zminim.F90:(.text+0xd8d0): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xdb90): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xdc60): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xdd3c): undefined reference to `pzgemm_' m_zminim.F90:(.text+0xedcc): undefined reference to `pzlaset_' m_zminim.F90:(.text+0x10fd8): undefined reference to `blacs_gridinfo_' m_zminim.F90:(.text+0x11004): undefined reference to `numroc_' m_zminim.F90:(.text+0x110b8): undefined reference to `descinit_' m_zminim.F90:(.text+0x1112c): undefined reference to `descinit_' m_zminim.F90:(.text+0x111a0): undefined reference to `descinit_' m_zminim.F90:(.text+0x1121c): undefined reference to `descinit_' m_zminim.F90:(.text+0x128b8): undefined reference to `blacs_gridinfo_' m_zminim.F90:(.text+0x128e0): undefined reference to `numroc_' m_zminim.F90:(.text+0x12924): undefined reference to `numroc_' m_zminim.F90:(.text+0x12958): undefined reference to `numroc_' m_zminim.F90:(.text+0x129ac): undefined reference to `numroc_' m_zminim.F90:(.text+0x12a00): undefined reference to `descinit_' m_zminim.F90:(.text+0x12a50): undefined reference to `blacs_get_' m_zminim.F90:(.text+0x12a90): undefined reference to `blacs_gridinit_' m_zminim.F90:(.text+0x135c0): undefined reference to `pzgemr2d_' m_zminim.F90:(.text+0x13c5c): undefined reference to `pztrmm_' m_zminim.F90:(.text+0x13f70): undefined reference to `pzgemr2d_' m_zminim.F90:(.text+0x14020): undefined reference to `pzpotrf_' m_zminim.o: In function `__m_zminim_MOD_calc_a_sparse.constprop.2': m_zminim.F90:(.text+0x15430): undefined reference to `pzgemm_' m_zminim.o: In function `__m_zminim_MOD_calc_densmat_sparse.constprop.3': m_zminim.F90:(.text+0x159d0): undefined reference to `pzgemm_' m_zminim.o: In function `__m_zminim_MOD_minim_cg_sparse.constprop.1': m_zminim.F90:(.text+0x181d4): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x18298): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x192b8): undefined reference to `pzgemm_' m_zminim.o:m_zminim.F90:(.text+0x19370): more undefined references to `pzgemm_' follow m_zminim.o: In function `__m_zminim_MOD_minim_cg_sparse.constprop.1': m_zminim.F90:(.text+0x1b9c8): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0x1c9e8): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0x1d7a0): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x1e53c): undefined reference to `pzgeadd_' m_zminim.F90:(.text+0x20da4): undefined reference to `pzlaset_' m_zminim.F90:(.text+0x21390): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x21474): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x21520): undefined reference to `pzgemm_' m_zminim.F90:(.text+0x21d18): undefined reference to `pzgetrf_' m_zminim.F90:(.text+0x21e34): undefined reference to `pzgetri_' m_zminim.F90:(.text+0x21fbc): undefined reference to `pzgetri_' m_zminim.F90:(.text+0x2272c): undefined reference to `blacs_gridinfo_' m_zminim.F90:(.text+0x22754): undefined reference to `numroc_' m_zminim.F90:(.text+0x227f0): undefined reference to `descinit_' m_zminim.F90:(.text+0x22864): undefined reference to `descinit_' m_zminim.F90:(.text+0x228d8): undefined reference to `descinit_' m_zminim.F90:(.text+0x2307c): undefined reference to `blacs_get_' m_zminim.F90:(.text+0x230a4): undefined reference to `blacs_gridinit_' m_zminim.o: In function `__m_zminim_MOD_calc_densmat': m_zminim.F90:(.text.unlikely+0x660): undefined reference to `pzgemm_' m_zminim.F90:(.text.unlikely+0x874): undefined reference to `pzgemm_' m_zminim.F90:(.text.unlikely+0xa9c): undefined reference to `pzgemm_' cdiag.o: In function `cdiag_': cdiag.F:(.text+0x80c): undefined reference to `blacs_gridinfo_' cdiag.F:(.text+0x848): undefined reference to `descinit_' cdiag.F:(.text+0x8f8): undefined reference to `blacs_gridinfo_' cdiag.F:(.text+0x914): undefined reference to `indxg2p_' cdiag.F:(.text+0x934): undefined reference to `indxg2p_' cdiag.F:(.text+0x988): undefined reference to `numroc_' cdiag.F:(.text+0x9a8): undefined reference to `numroc_' cdiag.F:(.text+0x9c8): undefined reference to `numroc_' cdiag.F:(.text+0x9e8): undefined reference to `numroc_' cdiag.F:(.text+0xdcc): undefined reference to `numroc_' cdiag.o:cdiag.F:(.text+0xdec): more undefined references to `numroc_' follow cdiag.o: In function `cdiag_': cdiag.F:(.text+0xe2c): undefined reference to `descinit_' cdiag.F:(.text+0xe5c): undefined reference to `blacs_gridinfo_' cdiag.F:(.text+0xe78): undefined reference to `indxg2p_' cdiag.F:(.text+0xe98): undefined reference to `indxg2p_' cdiag.F:(.text+0x10e0): undefined reference to `pzhegvx_' cdiag.F:(.text+0x1334): undefined reference to `pzgemr2d_' cdiag.F:(.text+0x154c): undefined reference to `pzpotrf_' cdiag.F:(.text+0x1688): undefined reference to `pzhengst_' cdiag.F:(.text+0x1864): undefined reference to `pzhemm_' cdiag.F:(.text+0x19c4): undefined reference to `pzgemm_' cdiag.F:(.text+0x1d3c): undefined reference to `pzgemm_' cdiag.F:(.text+0x2148): undefined reference to `pzgemr2d_' cdiag.F:(.text+0x21d4): undefined reference to `pzgemr2d_' cdiag.F:(.text+0x227c): undefined reference to `pjlaenv_' cdiag.F:(.text+0x22bc): undefined reference to `numroc_' cdiag.F:(.text+0x2394): undefined reference to `iceil_' cdiag.F:(.text+0x255c): undefined reference to `pzhegvx_' cdiag.F:(.text+0x2880): undefined reference to `blacs_gridinit_' cdiag.F:(.text+0x297c): undefined reference to `pzheevd_' cdiag.F:(.text+0x2b40): undefined reference to `pztrsm_' cdiag.F:(.text+0x2bf8): undefined reference to `pzgemr2d_' cdiag.F:(.text+0x2e00): undefined reference to `pzhengst_' cdiag.F:(.text+0x2e5c): undefined reference to `pzpotrf_' cdiag.F:(.text+0x2fa0): undefined reference to `blacs_get_' cdiag.F:(.text+0x2fbc): undefined reference to `blacs_gridinit_' cdiag.F:(.text+0x32c8): undefined reference to `pzheevx_' cdiag.F:(.text+0x3774): undefined reference to `pzheevx_' cdiag.F:(.text+0x3a00): undefined reference to `pzheevd_' cdiag.F:(.text+0x3d2c): undefined reference to `pztrsm_' cdiag.F:(.text+0x3dc8): undefined reference to `pzgemm_' cdiag.F:(.text+0x3e80): undefined reference to `pzhemm_' cdiag.F:(.text+0x3f40): undefined reference to `pzgemm_' rdiag.o: In function `rdiag_': rdiag.F:(.text+0x68c): undefined reference to `blacs_gridinfo_' rdiag.F:(.text+0x6d0): undefined reference to `descinit_' rdiag.F:(.text+0x708): undefined reference to `numroc_' rdiag.F:(.text+0x728): undefined reference to `numroc_' rdiag.F:(.text+0x768): undefined reference to `descinit_' rdiag.F:(.text+0x7c0): undefined reference to `blacs_gridinfo_' rdiag.F:(.text+0x824): undefined reference to `numroc_' rdiag.F:(.text+0x844): undefined reference to `numroc_' rdiag.F:(.text+0x8a0): undefined reference to `iceil_' rdiag.F:(.text+0x904): undefined reference to `pjlaenv_' rdiag.F:(.text+0x944): undefined reference to `numroc_' rdiag.F:(.text+0xea4): undefined reference to `blacs_gridinfo_' rdiag.F:(.text+0xedc): undefined reference to `numroc_' rdiag.F:(.text+0xefc): undefined reference to `numroc_' rdiag.F:(.text+0xf58): undefined reference to `indxg2p_' rdiag.F:(.text+0xf78): undefined reference to `indxg2p_' rdiag.F:(.text+0xf98): undefined reference to `numroc_' rdiag.F:(.text+0xfb8): undefined reference to `numroc_' rdiag.F:(.text+0x12d4): undefined reference to `pdsygvx_' rdiag.F:(.text+0x14d0): undefined reference to `pdgemr2d_' rdiag.F:(.text+0x1624): undefined reference to `pdpotrf_' rdiag.F:(.text+0x1744): undefined reference to `pdsyngst_' rdiag.F:(.text+0x1914): undefined reference to `pdsymm_' rdiag.F:(.text+0x1a60): undefined reference to `pdgemm_' rdiag.F:(.text+0x1d24): undefined reference to `pdgemm_' rdiag.F:(.text+0x208c): undefined reference to `pdgemr2d_' rdiag.F:(.text+0x2108): undefined reference to `pdgemr2d_' rdiag.F:(.text+0x2338): undefined reference to `pdsygvx_' rdiag.F:(.text+0x262c): undefined reference to `pdtrsm_' rdiag.F:(.text+0x26e0): undefined reference to `pdgemr2d_' rdiag.F:(.text+0x274c): undefined reference to `blacs_gridinit_' rdiag.F:(.text+0x2828): undefined reference to `pdsyevd_' rdiag.F:(.text+0x2a70): undefined reference to `pdsyngst_' rdiag.F:(.text+0x2ad0): undefined reference to `pdpotrf_' rdiag.F:(.text+0x2c1c): undefined reference to `blacs_get_' rdiag.F:(.text+0x2c38): undefined reference to `blacs_gridinit_' rdiag.F:(.text+0x2ea8): undefined reference to `pdsyevx_' rdiag.F:(.text+0x30fc): undefined reference to `pdtrsm_' rdiag.F:(.text+0x3288): undefined reference to `pdsyevx_' rdiag.F:(.text+0x3490): undefined reference to `pdsyevd_' rdiag.F:(.text+0x3798): undefined reference to `pdgemm_' rdiag.F:(.text+0x3840): undefined reference to `pdsymm_' rdiag.F:(.text+0x38f0): undefined reference to `pdgemm_' initparallel.o: In function `initparallel_': initparallel.F:(.text+0x3e4): undefined reference to `numroc_' initparallel.F:(.text+0x410): undefined reference to `numroc_' parallelsubs.o: In function `__parallelsubs_MOD_set_blocksizedefault': parallelsubs.F:(.text+0xb0): undefined reference to `numroc_' parallelsubs.F:(.text+0xdc): undefined reference to `numroc_' rdiag_elpa.o: In function `__m_rdiag_elpa_MOD_rdiag_elpa': rdiag_elpa.F:(.text+0xbc): undefined reference to `blacs_get_' rdiag_elpa.F:(.text+0xe8): undefined reference to `blacs_gridinit_' rdiag_elpa.F:(.text+0x128): undefined reference to `descinit_' rdiag_elpa.F:(.text+0x20c): undefined reference to `blacs_gridinit_' rdiag_elpa.F:(.text+0x228): undefined reference to `blacs_gridinfo_' rdiag_elpa.F:(.text+0x250): undefined reference to `numroc_' rdiag_elpa.F:(.text+0x278): undefined reference to `numroc_' rdiag_elpa.F:(.text+0x2c0): undefined reference to `descinit_' rdiag_elpa.F:(.text+0x414): undefined reference to `pdgemr2d_' rdiag_elpa.F:(.text+0x498): undefined reference to `pdgemr2d_' rdiag_elpa.F:(.text+0x4ec): undefined reference to `numroc_' rdiag_elpa.F:(.text+0x5b4): undefined reference to `pdpotrf_' rdiag_elpa.F:(.text+0x6bc): undefined reference to `pdsyngst_' rdiag_elpa.F:(.text+0x854): undefined reference to `pdtran_' rdiag_elpa.F:(.text+0x914): undefined reference to `indxl2g_' rdiag_elpa.F:(.text+0x934): undefined reference to `numroc_' rdiag_elpa.F:(.text+0xbb4): undefined reference to `pdtrsm_' rdiag_elpa.F:(.text+0xca0): undefined reference to `pdgemr2d_' rdiag_elpa.F:(.text+0xd84): undefined reference to `blacs_gridexit_' rdiag_elpa.F:(.text+0xd90): undefined reference to `blacs_gridexit_' class_Distribution.o: In function `__class_distribution_MOD_node_handling_element_': class_Distribution.F90:(.text+0x94): undefined reference to `indxg2p_' class_Distribution.o: In function `__class_distribution_MOD_index_global_to_local_': class_Distribution.F90:(.text+0x168): undefined reference to `indxg2l_' class_Distribution.F90:(.text+0x20c): undefined reference to `indxg2l_' class_Distribution.o: In function `__class_distribution_MOD_index_local_to_global_': class_Distribution.F90:(.text+0x2d0): undefined reference to `indxl2g_' class_Distribution.o: In function `__class_distribution_MOD_num_local_elements_': class_Distribution.F90:(.text+0x3a0): undefined reference to `numroc_' diagonalizeHk.o: In function `diagonalizehk_': diagonalizeHk.F90:(.text+0x228): undefined reference to `numroc_' m_orderbands.o: In function `__m_orderbands_MOD_order_index': m_orderbands.F:(.text+0x41c): undefined reference to `indxg2p_' collect2: error: ld returned 1 exit status make: *** [siesta] Error 1 As per information from siesta mailing list of this particular question https://www.mail-archive.com/siesta-l@uam.es/msg09403.html, I found out that this was the issue : you must use the scalapack library. You have not supplied this library on the link line. Well, I have the sclapack in my arch.make file : LIBS += -L/apps/ products/scalapack/2.0.2/arch/power8/xl-15.1+smpi-10.1/lib/ -lscalapack Could you tell me what was the issue in linking sclapack in arch.make file.
