24小时热门版块排行榜    

CyRhmU.jpeg
查看: 1467  |  回复: 4

以诚相待

金虫 (正式写手)

[求助] Siesta 安装的问题。。。求高手指点

我的 Siesta3.1 安装的时候 到这里就好像突然停止了:

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 cgwf.o chkdim.o chkgmx.o chempot.o coceri.o constr.o coxmol.o cross.o compute_norm.o denmat.o denmatlomem.o detover.o dfscf.o dhscf.o diagon.o digcel.o fft3d.o diagg.o diagk.o diagk_file.o diagkp.o diag2g.o diag2k.o diagpol.o diagsprl.o dipole.o dismin.o dnaefs.o doping.o dot.o m_efield.o egandd.o ener3.o ener3lomem.o extrapolon.o fixed.o flib_spline.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 iowfs_netcdf.o kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o linpack.o local_DOS.o madelung.o matel.o meshmatrix.o memory.o meshsubs.o metaforce.o m_check_supercell.o m_filter.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 ran3.o reclat.o redcel.o reinit.o reord.o rhoofd.o rhoofdsp.o rhooda.o savepsi.o shaper.o timer.o vmb.o vmat.o vmatsp.o volcel.o xc.o cellxc.o cdiag.o rdiag.o cgvc.o cgvc_zmatrix.o m_convergence.o iocg.o ioeig.o iofa.o iokp.o iomd.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 siesta_geom.o siesta_analysis.o siesta_end.o siesta_forces.o siesta.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 recipes.o files.o spatial.o parallel.o parallelsubs.o  parsing.o chemical.o xcmod.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 phonon.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 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 m_iodm.o m_sparse.o kpoint_pdos.o domain_decom.o schecomm.o printmatrix.o qsort.o mmio.o pspltm1.o lenstr.o setup_ordern_indexes.o nag.o pxf.o libfdf.a  libxmlparser.a libmpi_f90.a\
               dc_lapack.a liblapack.a libblas.a  `FoX/FoX-config --libs --wcml` -L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_scalapack_lp64  -pthread -L/opt/intel/mkl/10.2.5.035/lib/em64t/  -lmkl_blacs_intelmpi_lp64  -pthread -L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_sequential -lmkl_core  -pthread -L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide -pthread  

以下是我的 arch.make 文件,求大神指点。。。。。。
以下是我的 arch.make 文件,求大神指点。。。。。。
以下是我的 arch.make 文件,求大神指点。。。。。。
以下是我的 arch.make 文件,求大神指点。。。。。。

#
# 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=mpif90
RANLIB=ranlib

SYS=nag

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

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

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=

BLAS_LIBS=-L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide -pthread
LAPACK_LIBS=-L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_sequential -lmkl_core  -pthread
BLACS_LIBS=-L/opt/intel/mkl/10.2.5.035/lib/em64t/  -lmkl_blacs_intelmpi_lp64  -pthread
SCALAPACK_LIBS=-L/opt/intel/mkl/10.2.5.035/lib/em64t/ -lmkl_scalapack_lp64  -pthread

COMP_LIBS=dc_lapack.a liblapack.a libblas.a

NETCDF_LIBS=
NETCDF_INTERFACE=

LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)
#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)  $<
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zhangguangping

木虫 (著名写手)

【答案】应助回帖


identation: 金币+1, 谢谢交流 2013-09-20 12:38:21
应该出来了siesta可执行文件了。你可以看看目录里有没有。一般到了这一步,没有报错的话,就是编译完了。
弘德明志博学笃行
2楼2013-09-18 13:50:25
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

1013725367

铁虫 (正式写手)

【答案】应助回帖


identation: 金币+1, 谢谢交流 2013-09-20 12:38:29
不知道lz解决没有。。。
可以加个的变量GUIID试试。。
祝好运
3楼2013-09-19 23:13:58
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

以诚相待

金虫 (正式写手)

问题 解决了  谢谢 !!
4楼2013-09-20 15:15:13
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

1013725367

铁虫 (正式写手)

引用回帖:
4楼: Originally posted by 以诚相待 at 2013-09-20 15:15:13
问题 解决了  谢谢 !!

怎么解决的??贴一下方法。。
5楼2013-09-21 16:36:50
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 以诚相待 的主题更新
信息提示
请填处理意见