siesta在Linux运行,siesta在centos下编译问题

新虫求教关于siesta在centos下的编译问题。

配置：centos6.5 ifort, mpi,mkl等用的都是intel composer xe 2016 内含的包。siesta 包使用的是siesta-4.0b-485。编译siesta时候，输入make命令，得到下面的结果

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k.F90

/opt/intel/impi/5.1.3.210/bin64/mpiifort -c -g         -O2   `FoX/FoX-config --fcflags`    /usr/local/siesta/siesta-4.0b-485/Src/nag.f

/opt/intel/impi/5.1.3.210/bin64/mpiifort -c -g         -O2   `FoX/FoX-config --fcflags`  -DFC_HAVE_FLUSH -DFC_HAVE_ABORT        -DMPI  /usr/local/siesta/siesta-4.0b-485/Src/pxf.F90

cc -c /usr/local/siesta/siesta-4.0b-485/Src/sockets.c

/opt/intel/impi/5.1.3.210/bin64/mpiifort -c -g         -O2   `FoX/FoX-config --fcflags`  -DFC_HAVE_FLUSH -DFC_HAVE_ABORT        -DMPI   /usr/local/siesta/siesta-4.0b-485/Src/siesta.F

/opt/intel/impi/5.1.3.210/bin64/mpiifort -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.o diagon.o digcel.o fft.o dhscf.o constr.o diagk_file.o diagg.o diagk.o diagkp.o diag2g.o diag2k.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 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_check_supercell.o m_fft_gpfa.o mulliken.o minvec.o m_pulay.o naefs.o new_dm.o normalize_dm.o ordern.o outcell.o outcoor.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 m_fdf_global.o m_history.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 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_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 fsiesta_mpi.o final_H_f_stress.o debugmpi.o qsort.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_sparse.o m_filter.o m_io.o m_timer.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 m_hs_matrix.o kpoint_convert.o m_glob_sparse.o die.o m_dminim.o m_zminim.o m_svd.o compute_max_diff.o save_density_matrix.o m_rhog.o rhofft.o m_diis.o compute_energies.o class_Vector.o class_Pair_Vectors.o class_Fstack_Pair_Vectors.o m_target_stress.o matel_registry.o register_rfs.o new_matel.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 nag.o pxf.o sockets.o fsockets.o  siesta.o libfdf.a  libxmlparser.a \

libSiestaXC.a libmpi_f90.a \

`FoX/FoX-config --libs --wcml` -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64  -lmkl_core

[root@r720 Obj]#

查了一些资料，应该是函数库引用的有问题。进行了一些修改，但没有什么改变.

以下是arch.make 文件

# This file is part of the SIESTA package.

#

# Copyright (c) Fundacion General Universidad Autonoma de Madrid:

# E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal

# and J.M.Soler, 1996- .

#

# Use of this software constitutes agreement with the full conditions

# given in the SIESTA license, as signed by all legitimate users.

#

.SUFFIXES:

.SUFFIXES: .f .F .o .a .f90 .F90

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

FPP=

FPP_OUTPUT=

FC=/opt/intel/impi/5.1.3.210/bin64/mpiifort

RANLIB=ranlib

SYS=nag

SP_KIND=4

DP_KIND=8

KINDS=$(SP_KIND) $(DP_KIND)

FFLAGS=-g        -O2

DUMMY_FOX=--enable-dummy

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=libblas.a

#LAPACK_LIBS=dc_lapack.a liblapack.a

BLACS_LIBS=

SCALAPACK_LIBS=

#COMP_LIBS=dc_lapack.a liblapack.a libblas.a

NETCDF_LIBS=

NETCDF_INTERFACE=

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

LIBS=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64  -lmkl_core

#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=/opt/intel/impi/5.1.3.210/include64

I_MPI_ROOT=/opt/intel/impi/5.1.3.210

MPI_LIB=/opt/intel/impi/2.1.3.210/lib64

MKL_PATH=/opt/intel/mkl

#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)  $<

希望请大神有时间给看一看。哪里出了问题，尝试了很多次修改，还是不行。另外之前，我在自己笔记本上试这安装了下，同样是intel的组件，就是上面这个arch.make 文件，显示可以安装成功。后来换到台式机安装，失败了。难道这个和硬件也有关系。求各位同学解惑

对了，最近没啥金币了，请见谅。最后六个，应答的同学金币可以之后补上。