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njuxyh

木虫 (著名写手)

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注册: 2007-11-10
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】siesta2.0.2 安装有些警告已有2人参与

if (ja .eq. indexloc(indexa)) goto 30
                                                                     1
In file atomlwf.F:391


               2
Warning: Obsolete: GOTO at (1) jumps to END of construct at (2)
编译还是通过的，谨慎起见，还是想问问大家
我的arch.make 文件：
SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90

SIESTA_ARCH=x86_64-unknown-linux-gnu--Intel

FPP=
FPP_OUTPUT=
FC=mpif90
RANLIB=ranlib

SYS=nag

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

FFLAGS=-g
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=libblas.a
#LAPACK_LIBS=dc_lapack.a liblapack.a
#BLACS_LIBS=
#SCALAPACK_LIBS=
LIBS=-L/home/syh/intel/Compiler/11.1/072/ifort/mkl/lib/em64t  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64  -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_lapack -lmkl_core -lpthread
#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=/home/syh/intel/impi/3.2.0.011/include64/
DEFS_MPI=-DMPI

#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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1楼 2010-07-13 11:26:04

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njuxyh

木虫 (著名写手)

应助: 1 (幼儿园)
金币: 1802
散金: 12
红花: 3
帖子: 1320
在线: 771.5小时
虫号: 455673
注册: 2007-11-10
专业: 凝聚态物性 II ：电子结构

谢谢，好像刚刚比较了一下，不知这样的差异还行吗？
diff h2o.out /home/syh/siesta-2.0.2/Tests/Reference/h2o.out
483,484c483,484
< siesta: Ekin =    350.792145
< siesta: Enl    =    -61.961938
---
> siesta: Ekin =    350.792143
> siesta: Enl    =    -61.961937
488c488
< siesta: Exc    =    -112.914759
---
> siesta: Exc    =    -112.914758
493,494c493,494
< siesta: Etot =    -465.839538
< siesta: FreeEng =    -465.839538
---
> siesta: Etot =    -465.839539
> siesta: FreeEng =    -465.839539

请问，不知这样的差别还能接受？
497,498c497,498
< siesta:    Kinetic =    350.792145
< siesta:    Hartree =    382.623823
---
> siesta:    Kinetic =    350.792143
> siesta:    Hartree =    382.623820
500,501c500,501
< siesta: Exch.-corr. = -112.914759
< siesta:  Ion-electron = -1072.834876
---
> siesta: Exch.-corr. = -112.914758
> siesta:  Ion-electron = -1072.834872
504c504
< siesta:       Total = -465.839538
---
> siesta:       Total = -465.839539
507,509c507,509
< siesta:    1 -0.000001 -0.502193 0.000000
< siesta:    2 0.718756 0.279036 0.000000
< siesta:    3 -0.718756 0.279037 0.000000
---
> siesta:    1 -0.000000 -0.502208 0.000000
> siesta:    2 0.718755 0.279035 0.000000
> siesta:    3 -0.718756 0.279036 0.000000
511c511
< siesta: Tot -0.000002 0.055879 0.000000
---
> siesta: Tot -0.000000 0.055863 0.000000

[ Last edited by njuxyh on 2010-7-13 at 14:41 ]