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mika

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注册: 2009-08-29
性别: MM
专业: 凝聚态物性 II ：电子结构

[交流] siesta3.1并行已有3人参与

我是个新手，试着编译了新版本3.1，我没有在总的服务器上编译，只是在我自己的端口编译了一下，configure之后就自动出来一个arch.make文件，其中我只修改FC=mpif90这一句（整个arch.make见最后），但是在运行mpirun的时候，出现如下错误：
No species found!!!
ERROR STOP from Node: 0
abort: Fortran Abort Called
No species found!!!
ERROR STOP from Node: 0
abort: Fortran Abort Called
No species found!!!
ERROR STOP from Node: 0
abort: Fortran Abort Called
--------------------------------------------------------------------------
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--------------------------------------------------------------------------
但是我看了看程序还是在运行，在.out文件的开始写着这样的内容，我用了mpirun怎么还是serial version呢？
Siesta Version:                                     siesta-3.1
Architecture  : x86_64-unknown-linux-gnu--unknown
Compiler flags: mpif90 -g -O2
SERIAL version
Siesta Version:                                     siesta-3.1
Architecture  : x86_64-unknown-linux-gnu--unknown
Compiler flags: mpif90 -g -O2
SERIAL version

* Running in serial mode
>> Start of run:  23-SEP-2011  10:45:13

arch.make如下：
#
# 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= -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=

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)  $<

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