Dear all,

I can compile 4.0 with the following arch.make

arch.make
----------------------------
#
# 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.
#
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90

SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown

FPP=
FPP_OUTPUT=
FC=mpifc
RANLIB=ranlib

SYS=nag

SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)

FFLAGS=-g -O2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI
LDFLAGS=

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=

BLAS_LIBS=-lblas
LAPACK_LIBS=-llapack
BLACS_LIBS=
SCALAPACK_LIBS=


#DUMMY_FOX=--enable-dummy

NETCDF_LIBS=
NETCDF_INTERFACE=

COMP_LIBS=dc_lapack.a

#LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)

LIBS=-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64 -lpthread -lm

#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE= .

#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.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)  $<

--------------------------------------

Then I just changed COMP_LIBS=dc_lapack.a to COMP_LIBS += libsiestaLAPACK.a to compile the Siesta trunk 572. It seems it almost finished but an error shows up at the bottom (error message shown below,"gfortran: sockets.o: No such file or directory"). Could you please suggest what happen and how to fix that? Thanks.

...
...
mpifc -c -g -O2 `FoX/FoX-config --fcflags` -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI /home/tl439/~siesta-maint/siesta/trunk/Src/m_monitor.F90 mpifc -c -g -O2 `FoX/FoX-config --fcflags` /home/tl439/~siesta-maint/siesta/trunk/Src/nag.f mpifc -c -g -O2 `FoX/FoX-config --fcflags` -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI /home/tl439/~siesta-maint/siesta/trunk/Src/pxf.F90 mpifc -c -g -O2 `FoX/FoX-config --fcflags` -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI /home/tl439/~siesta-maint/siesta/trunk/Src/siesta.F
mpifc -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 paste.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_initwf.o wavefunctions.o m_evolve.o evolk.o evolg.o changebasis.o m_iotddft.o m_matdiag.o m_matswinvers.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 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 MatrixSwitch.a libxmlparser.a \
               libSiestaXC.a libmpi_f90.a \
libsiestaLAPACK.a `FoX/FoX-config --libs --wcml` -L/usr/local/Cluster-Apps/intel/mkl/10.3.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64 -lpthread -lm
gfortran: sockets.o: No such file or directory
make: *** [siesta] Error 1

Regards,
Tao

Responder a