siesta在Linux运行,[转载]siesta并行编译！ 在废柴164机器上

1：到Src目录下 ./configure 确定你的mpi可以用！

然后修改arch.make

arch.make 修改之后的：

#

# 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, 1996-2006.

#

# 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=f95

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

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= #(删除这里的`@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 #(为了并行在这里添加libmpi_f90.a)

MPI_INCLUDE=/opt/mpich2/gnu/include/ #(在这里添加这个的目录,没有添加之前，make不能产生libmpi_f90.a，添加之后，就产生了。不懂)#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) $<

3.在make！