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dalongmao

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专业: 理论和计算化学

[求助] siesta-3.1编译不成功

编译siesta-3.1串行版本，步骤如下：
1. $ tar -zxvf siesta-3.0-b.tgz
  2. $ cd siesta-3.1/Obj/
  3. $ sh ../Src/obj_setup.sh
  4. $ ../Src/configure
  5. $ vi arch.make
  6. $ make
下面是arch.make文件内容：
----------------------------------------------
#
# 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--Intel

FPP=
FPP_OUTPUT=
FC=ifort
RANLIB=ranlib

SYS=nag

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

FFLAGS=-g
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
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=

COMP_LIBS=dc_lapack.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=
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)  $<
----------------------------------------------------------------------------------------
出现下面的问题：
.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 \
            dc_lapack.a  `FoX/FoX-config --libs --wcml` -llapack -lblas
domain_decom.o(.text+0x256): In function `domaindecom':
/export/home/bshi/siesta-3.1/Obj/domain_decom.F:169: undefined reference to `for_flush'
make: *** [siesta] Error 1
在siesta邮件里面看见这样的回答，You might be seeing this if your system does not resolve a call to
'flush' in domain_decom. That call is related to now obsolete
debugging info and no longer needed, so you can comment it out.
It will be fixed in the distribution soon.
请问具体怎样解决问题？另外，把FC改成mpif90结果也是一样，我对编程一点都不懂，应该看些什么书籍？能否推荐一下

[ Last edited by dalongmao on 2011-10-17 at 09:50 ]

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