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njuxyh

ľ³æ (ÖøÃûдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿siesta2.0.2 °²×°ÓÐЩ¾¯¸æ ÒÑÓÐ2È˲ÎÓë

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)
±àÒ뻹ÊÇͨ¹ýµÄ£¬½÷É÷Æð¼û£¬»¹ÊÇÏëÎÊÎÊ´ó¼Ò
ÎÒµÄarch.make Îļþ£º
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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zhangguangping

ľ³æ (ÖøÃûдÊÖ)

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+2):лл½¨Òé 2010-07-13 15:21:35
ÒýÓûØÌû:
Originally posted by njuxyh at 2010-07-13 04:26:04:
if (ja .eq. indexloc(indexa)) goto 30                     
                                                                       1
In file atomlwf.F:391

                    
               ...

±àÒëͨ¹ý²¢²»ÄÜ˵Ã÷ÒѾ­³ÌÐòÄÜÓÃÁË£¬¾Ý¹Ù·½ÍøÕ¾ÉÏ˵siestaÏÖÔÚ¶ÔIintelµÄifortµÄ11.X»¹²»Äܱ£Ö¤Õý³£±àÒëºÍʹÓá£ËùÒÔΪÁ˽÷É÷Æð¼û£¬Äã×îºÃ×öһϲâÊÔ¼ÆË㣬¿´Ò»Ï½á¹ûºÍtestϵĽá¹ûÊDz»ÊÇÒ»Ö¡£Èç¹û²»Ò»ÖµĻ°£¬¾ÍÒª¿¼ÂÇÓõͰ汾µÄ±àÒëÆ÷¡£10.x»¹ÊDz»´íµÄ¡£
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2Â¥2010-07-13 14:04:58
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njuxyh

ľ³æ (ÖøÃûдÊÖ)

лл£¬ºÃÏñ¸Õ¸Õ±È½ÏÁËһϣ¬²»ÖªÕâÑùµÄ²îÒ컹ÐÐÂð£¿
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

ÇëÎÊ£¬²»ÖªÕâÑùµÄ²î±ð»¹ÄܽÓÊÜ£¿
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 ]
3Â¥2010-07-13 14:36:42
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zhangguangping

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-07-13 18:02:48
ÒýÓûØÌû:
Originally posted by njuxyh at 2010-07-13 07:36:42:
лл£¬ºÃÏñ¸Õ¸Õ±È½ÏÁËһϣ¬²»ÖªÕâÑùµÄ²îÒ컹ÐÐÂð£¿
diff h2o.out /home/syh/siesta-2.0.2/Tests/Reference/h2o.out
483,484c483,484
< siesta: Ekin    =       350.792145
< siesta: Enl     =     ...

¿´ÉÏȥͦÕý³£¡£¿´¹Ù·½ÍøÕ¾ÉÏ˵ifortµÄ11.x°æ±¾±àÒë¾­³£³ö´í£¬²¢ÇÒ²»¸Ò±£Ö¤Æä½á¹ûÕýÈ·£¬½¨ÒéÓÃ10.x£¬¿´À´ÄãµÄ»¹ÊÇÂùÕý³£µÄ£¬Äã¿ÉÒÔ°ÑÄãµÄarch.make·¢²¼ÔÚmail-listÀïÃæÈôó¼Ò²Î¿¼Ò»Ï¡£²»¹ý²Ù×÷ϵͳҲÊǺÜÖØÒªµÄÎÒÈÏΪ¡£ÓпÉÄÜÄãµÄ²Ù×÷ϵͳºÍÄãµÄ±àÒëÆ÷ºÍÅäºÏ¡£ºÇºÇ
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4Â¥2010-07-13 15:35:51
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njuxyh

ľ³æ (ÖøÃûдÊÖ)

Õâ¿ÉÄÜÊÇÎÒ±àÒëµÄ2.0.2  µÄÔµ¹Ê,ÏÖÔÚÎÒÓÃͬÑùµÄ±àÒë3¾ÍÓÐÎÊÌâÁË.
5Â¥2010-07-13 16:08:54
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