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lovemoon

铜虫 (小有名气)

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虫号: 98717
注册: 2005-11-10
性别: MM
专业: 凝聚态物性I:结构、力学和

[交流] 【原创】成功编译siesta-3.0-rc1已有3人参与

最近自己编译了一下siesta-3.0，计算了一段时间感觉使用正常。安装的过程全部依赖于小木虫上下载的安装经验，很感谢大家的分享。
我最开始用ifort11+mkl10+openmpi虽然编译通过了但是计算的时候总是会停掉不知道什么原因。
后来看到大家都说要用ifort10就ok了。
最后我还是选泽自己安装BLACS和Scalapack，BLAS和lapack用优化后的mkl
如果是在小型服务器上安装就会简单一些，我在小型机和大型机群上都编译了一下。如果是在计算中心的大型集群上安装，可能机群上有许多编译器，在编译siesta，openmpi时候要注意在confiuger的时候指定编译器，安装BLACS和Scalapack的时候要用mpif90编译，可以直接用scalapack_installer_0.96 安装，安装以后在build下面的Scalapack文件夹中运行make exe如果不通过，很有可能是数据库所用的编译器不一致。下面是arch.make仅供大家参考。
#
# 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=-O2 -i-static
FFLAGS_DEBUG=-g
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI
LDFLAGS=Vaxlib

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=

BLAS_LIBS=-L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide
LAPACK_LIBS=-L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_sequential -lmkl_core
BLACS_LIBS=/home/temp/pc31/intel/scalapack_installer_0.96/lib/blacsF77.a \
         /opt/intel/scalapack_installer_0.96/lib/blacs.a \
         /optintel/scalapack_installer_0.96/lib/blacsC.a
SCALAPACK_LIBS=/opt/intel/scalapack_installer_0.96/lib/libscalapack.a

COMP_LIBS=

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=/opt/intel/openmpi-1.4.3/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)  $<

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