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lieren3062

木虫 (小有名气)

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虫号: 695275
注册: 2009-02-02
专业: 催化化学

[求助] 麻烦有gotoblas的给发一份，谢！

刚刚上官网上发现这东西下载不了了，很麻烦……查了一下gotoblas库并不是很大，希望有的虫友帮忙发一份，谢谢！我的邮箱是thelrgbird@163.com
PS：用于vasp编译的话gotoblas1.26和gotoblas2.*相比，哪个对稳定性比较好呢？我用的是i7-950的CPU，只有一台主机，安装vasp做学习用。这样的情况我装串行的是不是比较好阿？
之前我用的是ifort编译器以及mkl数学库，但是总是出一些错误。
我的makefile是这样的：
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#    http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
#    http://math-atlas.sourceforge.net/
# you certainly need atlas on the Athlon, since the  mkl
# routines are not optimal on the Athlon.
# If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)

#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_ =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_ =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
#  SUSE X.X, maybe some Red Hat distributions:

CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf          charge density reduced in X direction
# wNGXhalf          gamma point only reduced in X direction
# avoidalloc       avoid ALLOCATE if possible
# IFC                work around some IFC bugs
# CACHE_SIZE       1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# RPROMU_DGEMV       use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV       use DGEMV instead of DGEMM in RACC (depends on used BLAS)
#-----------------------------------------------------------------------

CPP    = $(CPP_)  -DHOST=\"LinuxIFC\" \
      -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
      -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS = /opt/intel/composer_xe_2011_sp1.7.256/mkl/include/fftw -FR\
      -lowercase

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK  SSE1 optimization,  but also generate code executable on all mach.
#    xK improves performance somewhat on XP, and a is required in order
#    to run the code on older Athlons as well
# -xW SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

OFLAG=-O2 -xW

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS= -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread

# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
BLAS=  -L/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -lmkl_intel_lp64 \
      -lmkl_sequential -lmkl_core -lpthread

# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= -L/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -lmkl_intel_lp64 \
      -lmkl_sequential -lmkl_core -lpthread

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

#-----------------------------------------------------------------------

#LIB  = -L../vasp.4.lib -ldmy \
#    ../vasp.4.lib/linpack_double.o $(LAPACK) \
#    $(BLAS)

# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK =  -L/opt/intel/compiler70/ia32/lib/ -lsvml

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a

#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__).  The pgf90/ifc
# compilers however append only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable
# mpich.1.2.1 was configured with
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
# -f90="pgf90 " \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
#  ./configure  -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \
# --with-f77flags=-O --without-romio
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above,  you can use the following line
#-----------------------------------------------------------------------

#FC=mpif77
#FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf             charge density reduced in Z direction
# wNGZhalf             gamma point only reduced in Z direction
# scaLAPACK          use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

#CPP = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
#    -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
#    -DMPI_BLOCK=500  \
## -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a  \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

#SCA=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

#LIB    = -L../vasp.4.lib -ldmy  \
#    ../vasp.4.lib/linpack_double.o $(LAPACK) \
#    $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o

# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o  random.o

SOURCE=  base.o    mpi.o    smart_allocate.o    xml.o  \
      constant.o jacobi.o main_mpi.o  scala.o \
      asa.o    lattice.o  poscar.o ini.o    setex.o    radial.o  \
      pseudo.o mgrid.o mkpoints.o wave.o    wave_mpi.o  $(BASIC) \
      nonl.o    nonlr.o dfast.o choleski2.o \
      mix.o    charge.o xcgrad.o xcspin.o potex1.o potex2.o  \
      metagga.o  constrmag.o pot.o    cl_shift.o force.o dos.o    elf.o    \
      tet.o    hamil.o steep.o \
      chain.o dyna.o    relativistic.o LDApU.o sphpro.o  paw.o us.o \
      ebs.o    wavpre.o wavpre_noio.o broyden.o \
      dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
      brent.o stufak.o fileio.o opergrid.o stepver.o  \
      dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
      edtest.o electron.o shm.o    pardens.o  paircorrection.o \
      optics.o constr_cell_relax.o stm.o finite_diff.o \
      elpol.o setlocalpp.o aedens.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o  $(SOURCE) $(FFT3D) $(LIB)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
$(CPP)
$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
$(CPP)
$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
$(CPP)
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
$(CPP)
$(SUFFIX).o:
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used
#-----------------------------------------------------------------------

fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O1  -xW -unroll0 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O0 -c $*$(SUFFIX)

LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

错误的提示是：
。。。
rm -f vasp
ifort -o vasp  main.o  base.o    mpi.o    smart_allocate.o    xml.o constant.o jacobi.o main_mpi.o  scala.o asa.o    lattice.o  poscar.o ini.o    setex.o    radial.o pseudo.o mgrid.o mkpoints.o wave.o    wave_mpi.o  symmetry.o symlib.o lattlib.o  random.o nonl.o    nonlr.o dfast.o choleski2.o mix.o    charge.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o  constrmag.o pot.o    cl_shift.o force.o dos.o    elf.o tet.o    hamil.o steep.o chain.o dyna.o    relativistic.o LDApU.o sphpro.o  paw.o us.o ebs.o    wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o edtest.o electron.o shm.o    pardens.o  paircorrection.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o setlocalpp.o aedens.o
main.o: In function `MAIN__':
main.f90:(.text+0x126): undefined reference to `timing_'
main.f90:(.text+0x3936): undefined reference to `rdatab_'
main.f90:(.text+0xcc1b): undefined reference to `fftchk_'
main.f90:(.text+0xd022): undefined reference to `fftchk_'
main.f90:(.text+0x1898a): undefined reference to `fftini_'
main.f90:(.text+0x1b3f7): undefined reference to `fftmakeplan_'
main.f90:(.text+0x21e0d): undefined reference to `rdatab_'
main.f90:(.text+0x22130): undefined reference to `rdatab_'
main.f90:(.text+0x232ec): undefined reference to `vtime_'
main.f90:(.text+0x23885): undefined reference to `vtime_'
main.f90:(.text+0x24443): undefined reference to `vtime_'
main.f90:(.text+0x244cd): undefined reference to `wforce_'
main.f90:(.text+0x24e96): undefined reference to `rdatab_'
main.f90:(.text+0x25c2f): undefined reference to `vtime_'
main.f90:(.text+0x25ef9): undefined reference to `vtime_'
main.f90:(.text+0x26283): undefined reference to `vtime_'
main.f90:(.text+0x2693c): undefined reference to `vtime_'
main.f90:(.text+0x27073): undefined reference to `vtime_'
main.o:main.f90:(.text+0x270ed): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x3de7a): undefined reference to `wforce_'
main.f90:(.text+0x3eb4a): undefined reference to `wforce_'
main.f90:(.text+0x3f047): undefined reference to `wforce_'
main.f90:(.text+0x40a28): undefined reference to `wforce_'
main.f90:(.text+0x40a68): undefined reference to `vtime_'
main.f90:(.text+0x4113e): undefined reference to `vtime_'
main.f90:(.text+0x41285): undefined reference to `vtime_'
main.f90:(.text+0x4181e): undefined reference to `vtime_'
main.f90:(.text+0x420ea): undefined reference to `vtime_'
main.o:main.f90:(.text+0x42178): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x441de): undefined reference to `wforce_'
main.f90:(.text+0x45302): undefined reference to `reopen_'
main.f90:(.text+0x46479): undefined reference to `reopen_'
main.f90:(.text+0x46d0c): undefined reference to `wforce_'
main.f90:(.text+0x47a50): undefined reference to `vtime_'
main.f90:(.text+0x47ec5): undefined reference to `vtime_'
main.f90:(.text+0x4d891): undefined reference to `vtime_'
main.f90:(.text+0x4d8d3): undefined reference to `vtime_'
main.f90:(.text+0x4da0b): undefined reference to `vtime_'
main.o:main.f90:(.text+0x4db1d): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x4ef87): undefined reference to `fftwav_'
main.f90:(.text+0x4efca): undefined reference to `vtime_'
main.f90:(.text+0x4f102): undefined reference to `vtime_'
main.f90:(.text+0x4f183): undefined reference to `vtime_'
main.f90:(.text+0x4f2bb): undefined reference to `vtime_'
main.f90:(.text+0x4f321): undefined reference to `fft3d_'
main.f90:(.text+0x4f360): undefined reference to `vtime_'
main.f90:(.text+0x4f498): undefined reference to `vtime_'
main.f90:(.text+0x4f502): undefined reference to `fft3d_'
main.f90:(.text+0x4f526): undefined reference to `fft3d_'
main.f90:(.text+0x4f569): undefined reference to `vtime_'
main.f90:(.text+0x4f6a1): undefined reference to `vtime_'
main.f90:(.text+0x4f7d3): undefined reference to `fftext_'
main.f90:(.text+0x4f816): undefined reference to `vtime_'
main.f90:(.text+0x4f94e): undefined reference to `vtime_'
main.f90:(.text+0x4fb5a): undefined reference to `fftwav_'
main.f90:(.text+0x4fc4a): undefined reference to `vtime_'
main.f90:(.text+0x4fd82): undefined reference to `vtime_'
main.f90:(.text+0x4fe82): undefined reference to `vtime_'
main.f90:(.text+0x4ffba): undefined reference to `vtime_'
main.f90:(.text+0x500ae): undefined reference to `vtime_'
main.o:main.f90:(.text+0x501e6): more undefined references to `vtime_' follow
main.o: In function `MAIN__':
main.f90:(.text+0x527ba): undefined reference to `timing_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x22): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x5f4): undefined reference to `nitems_'
poscar.f90:(.text+0xa33): undefined reference to `nitems_'
poscar.f90:(.text+0x100d): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_rd_poscar_':
poscar.f90:(.text+0x1534): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x5fae): undefined reference to `reopen_'
ini.o: In function `memory_check_':
ini.f90:(.text+0x1901): undefined reference to `timing_'
radial.o: In function `radial_mp_aug_setq_':
radial.f90:(.text+0xcf35): undefined reference to `dgetrf_'
radial.f90:(.text+0xcf69): undefined reference to `dgetrs_'
pseudo.o: In function `pseudo_mp_rd_pseudo_':
pseudo.f90:(.text+0x935): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0x7be4): undefined reference to `length_'
nonl.o: In function `nonl_mp_vnlacc_':
nonl.f90:(.text+0x1704): undefined reference to `dgemv_'
nonl.f90:(.text+0x17c9): undefined reference to `dgemv_'
nonl.o: In function `nonl_mp_vnlac0_':
nonl.f90:(.text+0x1cf5): undefined reference to `dgemv_'
nonl.f90:(.text+0x1db9): undefined reference to `dgemv_'
nonl.o: In function `nonl_mp_proj_':
nonl.f90:(.text+0x2296): undefined reference to `dgemv_'
nonl.o:nonl.f90:(.text+0x235f): more undefined references to `dgemv_' follow
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x734): undefined reference to `rdatab_'
nonlr.o: In function `nonlr_mp_rpro1_':
nonlr.f90:(.text+0x21ef): undefined reference to `dgemv_'
nonlr.f90:(.text+0x224e): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_rpromu_':
nonlr.f90:(.text+0x2961): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_racct_':
nonlr.f90:(.text+0x38c7): undefined reference to `fftext_'
nonlr.o: In function `nonlr_mp_racc0_':
nonlr.f90:(.text+0x3d7d): undefined reference to `dgemv_'
nonlr.f90:(.text+0x3dd8): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_racc0mu_':
nonlr.f90:(.text+0x445e): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_racc_':
nonlr.f90:(.text+0x4aa8): undefined reference to `dgemv_'
nonlr.f90:(.text+0x4b03): undefined reference to `dgemv_'
nonlr.o: In function `rpro_':
nonlr.f90:(.text+0x73d8): undefined reference to `fftwav_'
nonlr.f90:(.text+0x796d): undefined reference to `dgemv_'
nonlr.f90:(.text+0x80fe): undefined reference to `dgemv_'
nonlr.f90:(.text+0x8166): undefined reference to `dgemv_'
dfast.o: In function `dfast_mp_orthon_':
dfast.f90:(.text+0x875): undefined reference to `zgemv_'
dfast.f90:(.text+0x96c): undefined reference to `zgemv_'
dfast.f90:(.text+0xa78): undefined reference to `zgemm_'
dfast.f90:(.text+0xb9f): undefined reference to `zgemm_'
dfast.o: In function `dfast_mp_cnormn_':
dfast.f90:(.text+0xdf9): undefined reference to `zdotc_'
dfast.f90:(.text+0x1232): undefined reference to `zdscal_'
dfast.f90:(.text+0x1264): undefined reference to `zdscal_'
dfast.o: In function `dfast_mp_cnorma_':
dfast.f90:(.text+0x1331): undefined reference to `zdotc_'
dfast.o: In function `dfast_mp_projcn_':
dfast.f90:(.text+0x17df): undefined reference to `zdotc_'
dfast.f90:(.text+0x1c1e): undefined reference to `zaxpy_'
dfast.f90:(.text+0x1c99): undefined reference to `zaxpy_'
dfast.o: In function `dfast_mp_orsp_':
dfast.f90:(.text+0x1de5): undefined reference to `zdotc_'
dfast.f90:(.text+0x1e11): undefined reference to `zdscal_'
dfast.f90:(.text+0x1e68): undefined reference to `zgemv_'
dfast.f90:(.text+0x1f05): undefined reference to `zgemm_'
dfast.o: In function `linbas_':
dfast.f90:(.text+0x2482): undefined reference to `ztrmm_'
dfast.f90:(.text+0x255a): undefined reference to `zgemm_'
dfast.f90:(.text+0x26fc): undefined reference to `zgemm_'
dfast.o: In function `orth1_':
dfast.f90:(.text+0x3526): undefined reference to `zgemm_'
dfast.f90:(.text+0x363e): undefined reference to `zgemm_'
dfast.f90:(.text+0x3787): undefined reference to `zgemm_'
dfast.o:dfast.f90:(.text+0x388f): more undefined references to `zgemm_' follow
choleski2.o: In function `choleski_mp_orthch_':
choleski2.f90:(.text+0xc74): undefined reference to `zpotrf_'
choleski2.f90:(.text+0xce0): undefined reference to `ztrtri_'
charge.o: In function `fft_rc_scale_':
charge.f90:(.text+0x68): undefined reference to `fft3rc_'
charge.o: In function `charge_mp_soft_charge_':
charge.f90:(.text+0x795): undefined reference to `fftwav_'
charge.f90:(.text+0xbd2): undefined reference to `fft3rc_'
charge.o: In function `charge_mp_rhoato_':
charge.f90:(.text+0x1a25): undefined reference to `fft3rc_'
charge.o: In function `charge_mp_rhoato_work_':
charge.f90:(.text+0x244c): undefined reference to `fft3rc_'
charge.o: In function `charge_mp_rhopar_':
charge.f90:(.text+0x2fba): undefined reference to `fft3rc_'
charge.o: In function `charge_mp_mrhoato_':
charge.f90:(.text+0x3dd9): undefined reference to `fft3rc_'
charge.o: In function `gga_compat_mode_':
charge.f90:(.text+0x452e): undefined reference to `rdatab_'
xcgrad.o: In function `fexcg__':
xcgrad.f90:(.text+0x107a): undefined reference to `fft3rc_'
xcgrad.f90:(.text+0x12e9): undefined reference to `fft3rc_'
xcgrad.f90:(.text+0x1583): undefined reference to `fft3rc_'
xcgrad.f90:(.text+0x181d): undefined reference to `fft3rc_'
xcgrad.f90:(.text+0x3c46): undefined reference to `fft3rc_'
xcgrad.o:xcgrad.f90:(.text+0x3f04): more undefined references to `fft3rc_' follow
metagga.o: In function `tau_pw_':
metagga.f90:(.text+0x698b): undefined reference to `fftwav_'
metagga.f90:(.text+0x69eb): undefined reference to `fftwav_'
metagga.f90:(.text+0x6e68): undefined reference to `fft3rc_'
metagga.f90:(.text+0x6fc5): undefined reference to `fft3rc_'
metagga.f90:(.text+0x749c): undefined reference to `fft3rc_'
metagga.o: In function `tau_pw_direct_':
metagga.f90:(.text+0x8af1): undefined reference to `fftwav_'
metagga.f90:(.text+0x8b8e): undefined reference to `fftwav_'
metagga.f90:(.text+0x92d1): undefined reference to `fft3rc_'
metagga.f90:(.text+0x92f9): undefined reference to `fft3rc_'
metagga.f90:(.text+0x9a81): undefined reference to `fft3rc_'
metagga.f90:(.text+0x9a9f): undefined reference to `fft3rc_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x200): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5a2): undefined reference to `rdatab_'
constrmag.f90:(.text+0x976): undefined reference to `rdatab_'
pot.o: In function `pot_mp_potlok_':
pot.f90:(.text+0x4af): undefined reference to `fft3rc_'
pot.f90:(.text+0x1f5b): undefined reference to `fft3rc_'
pot.f90:(.text+0x3621): undefined reference to `fft3rc_'
pot.f90:(.text+0x3655): undefined reference to `fft3rc_'
pot.f90:(.text+0x4995): undefined reference to `fft3rc_'
pot.o:pot.f90:(.text+0x4d27): more undefined references to `fft3rc_' follow
cl_shift.o: In function `cl_mp_init_cl_shift_':
cl_shift.f90:(.text+0x126db): undefined reference to `rdatab_'
cl_shift.f90:(.text+0x12889): undefined reference to `rdatab_'
cl_shift.f90:(.text+0x12a5d): undefined reference to `rdatab_'
cl_shift.f90:(.text+0x12c31): undefined reference to `rdatab_'
cl_shift.f90:(.text+0x12e04): undefined reference to `rdatab_'
force.o: In function `chggra_':
force.f90:(.text+0x2ec9): undefined reference to `fft3rc_'
force.f90:(.text+0x2f99): undefined reference to `fft3rc_'
force.f90:(.text+0x2ff2): undefined reference to `fft3rc_'
dos.o: In function `densta_IP_denmp_':
dos.f90:(.text+0x3a1b): undefined reference to `errf_'
dos.f90:(.text+0x3ffe): undefined reference to `errf_'
dos.f90:(.text+0x465d): undefined reference to `errf_'
dos.f90:(.text+0x4801): undefined reference to `errf_'
dos.f90:(.text+0x4a2b): undefined reference to `errf_'
dos.o:dos.f90:(.text+0x4ab4): more undefined references to `errf_' follow
elf.o: In function `melf_mp_elf_':
elf.f90:(.text+0x9b7): undefined reference to `fftwav_'
elf.f90:(.text+0x1268): undefined reference to `fftwav_'
elf.f90:(.text+0x12d0): undefined reference to `fftwav_'
elf.f90:(.text+0x14ff): undefined reference to `fft3rc_'
elf.f90:(.text+0x1806): undefined reference to `fft3rc_'
elf.f90:(.text+0x1aa3): undefined reference to `fft3rc_'
elf.f90:(.text+0x1d0d): undefined reference to `fft3rc_'
elf.f90:(.text+0x1f77): undefined reference to `fft3rc_'
elf.o:elf.f90:(.text+0x225d): more undefined references to `fft3rc_' follow
hamil.o: In function `hamilt_':
hamil.f90:(.text+0xd54): undefined reference to `fftext_'
hamil.f90:(.text+0xecf): undefined reference to `fftext_'
hamil.o: In function `hamiltmu_':
hamil.f90:(.text+0x1696): undefined reference to `fftext_'
hamil.f90:(.text+0x1b0d): undefined reference to `fftext_'
steep.o: In function `steep_mp_edstep_':
steep.f90:(.text+0x8f6): undefined reference to `fftwav_'
steep.f90:(.text+0x10b6): undefined reference to `fftwav_'
steep.f90:(.text+0x1513): undefined reference to `fftwav_'
LDApU.o: In function `ldaplusu_module_mp_ldau_reader_':
LDApU.f90:(.text+0x176): undefined reference to `rdatab_'
LDApU.f90:(.text+0x40d): undefined reference to `rdatab_'
LDApU.f90:(.text+0x8be): undefined reference to `rdatab_'
LDApU.f90:(.text+0xb76): undefined reference to `rdatab_'
LDApU.f90:(.text+0xe2e): undefined reference to `rdatab_'
LDApU.o:LDApU.f90:(.text+0x10dd): more undefined references to `rdatab_' follow
LDApU.o: In function `ldaplusu_module_mp_ldaplusu_printocc_':
LDApU.f90:(.text+0x1038c): undefined reference to `zheev_'
us.o: In function `setdij_':
us.f90:(.text+0x5452): undefined reference to `fft3rc_'
us.f90:(.text+0x550f): undefined reference to `fft3rc_'
ebs.o: In function `ebs_mp_fewald_':
ebs.f90:(.text+0x140): undefined reference to `errfc_'
ebs.f90:(.text+0x1eb): undefined reference to `errfc_'
ebs.f90:(.text+0x5d6): undefined reference to `vtime_'
ebs.f90:(.text+0xb28): undefined reference to `errfc_'
ebs.f90:(.text+0xc18): undefined reference to `errfc_'
wavpre.o: In function `mwavpre_mp_wavpre_':
wavpre.f90:(.text+0x2738): undefined reference to `zgemm_'
wavpre.f90:(.text+0x28fd): undefined reference to `zheev_'
wavpre.f90:(.text+0x2b32): undefined reference to `zgemm_'
wavpre.f90:(.text+0x2c3c): undefined reference to `zgemm_'
wavpre.f90:(.text+0x3398): undefined reference to `zdotc_'
wavpre.f90:(.text+0x33cf): undefined reference to `zdotc_'
wavpre.f90:(.text+0x8178): undefined reference to `zdotc_'
wavpre.f90:(.text+0x81bb): undefined reference to `zdotc_'
wavpre_noio.o: In function `mwavpre_noio_mp_wavpre_noio_':
wavpre_noio.f90:(.text+0x3611): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x389d): undefined reference to `zheevx_'
wavpre_noio.f90:(.text+0x3b69): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x3c73): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x4857): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x48b6): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x6704): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x679f): undefined reference to `zdotc_'
broyden.o: In function `broyden_mp_broyd_':
broyden.f90:(.text+0x4db3): undefined reference to `dgegv_'
dynbr.o: In function `brzero_':
dynbr.f90:(.text+0x289d): undefined reference to `dgegv_'
rmm-diis.o: In function `rmm_diis_mp_eddrmm_':
rmm-diis.f90:(.text+0x228b): undefined reference to `fftwav_'
rmm-diis.f90:(.text+0x3ae5): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x3c61): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x3df4): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x4117): undefined reference to `zhegv_'
rmm-diis.f90:(.text+0x464d): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x48a5): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x519a): undefined reference to `fftwav_'
rmm-diis.f90:(.text+0x7392): undefined reference to `fftwav_'
reader.o: In function `reader_':
reader.f90:(.text+0x19b): undefined reference to `rdatab_'
reader.f90:(.text+0x274): undefined reference to `strip_'
reader.f90:(.text+0x36b): undefined reference to `rdatab_'
reader.f90:(.text+0x4ff): undefined reference to `rdatab_'
reader.f90:(.text+0x6bf): undefined reference to `rdatab_'
reader.f90:(.text+0x74c): undefined reference to `strip_'
reader.f90:(.text+0x75d): undefined reference to `lower_'
reader.f90:(.text+0x8b6): undefined reference to `rdatab_'
reader.f90:(.text+0x998): undefined reference to `strip_'
reader.f90:(.text+0x9a9): undefined reference to `upper_'
reader.f90:(.text+0xa95): undefined reference to `rdatab_'
reader.f90:(.text+0xc44): undefined reference to `rdatab_'
reader.f90:(.text+0xd2e): undefined reference to `strip_'
reader.f90:(.text+0xe43): undefined reference to `rdatab_'
reader.f90:(.text+0xfda): undefined reference to `rdatab_'
reader.f90:(.text+0x1171): undefined reference to `rdatab_'
reader.f90:(.text+0x1312): undefined reference to `rdatab_'
reader.f90:(.text+0x14ce): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1704): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xac87): undefined reference to `strip_'
reader.f90:(.text+0xac98): undefined reference to `upper_'
reader.f90:(.text+0xae27): undefined reference to `rdatab_'
reader.f90:(.text+0xafea): undefined reference to `rdatab_'
reader.f90:(.text+0xb181): undefined reference to `rdatab_'
reader.f90:(.text+0xb369): undefined reference to `rdatab_'
reader.f90:(.text+0xb46c): undefined reference to `rdatab_'
reader.f90:(.text+0xb4ef): undefined reference to `strip_'
reader.f90:(.text+0xb703): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2fc): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x8a): undefined reference to `strip_'
fileio.o: In function `fileio_mp_outchg_':
fileio.f90:(.text+0xa08b): undefined reference to `fft3rc_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0xa5c4): undefined reference to `nitems_'
fileio.f90:(.text+0xa61f): undefined reference to `subwrd_'
fileio.f90:(.text+0xa647): undefined reference to `chkint_'
fileio.f90:(.text+0xa6ce): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0xac70): undefined reference to `nitems_'
fileio.f90:(.text+0xacd8): undefined reference to `subwrd_'
fileio.f90:(.text+0xad00): undefined reference to `chkint_'
fileio.f90:(.text+0xad8e): undefined reference to `strip_'
dipol.o: In function `mdipol_mp_field_reader_':
dipol.f90:(.text+0x187): undefined reference to `rdatab_'
dipol.o: In function `cdipol_chtot_rec_':
dipol.f90:(.text+0x715): undefined reference to `fft3rc_'
subrot.o: In function `subrot_mp_eddiag_':
subrot.f90:(.text+0x13cd): undefined reference to `fftwav_'
subrot.f90:(.text+0x173f): undefined reference to `fftwav_'
subrot.f90:(.text+0x1893): undefined reference to `fftext_'
subrot.f90:(.text+0x2132): undefined reference to `zhegv_'
subrot.f90:(.text+0x2322): undefined reference to `zheevx_'
optreal.o: In function `optreal_':
optreal.f90:(.text+0x1365): undefined reference to `dgetrf_'
optreal.f90:(.text+0x13a0): undefined reference to `dgetrs_'
optreal.o: In function `optreal_new_':
optreal.f90:(.text+0x4a06): undefined reference to `dgetrf_'
optreal.f90:(.text+0x4a40): undefined reference to `dgetrs_'
davidson.o: In function `david_mp_eddav_':
davidson.f90:(.text+0x2a85): undefined reference to `fftwav_'
davidson.f90:(.text+0x4525): undefined reference to `zhegv_'
davidson.f90:(.text+0x490f): undefined reference to `zgemm_'
davidson.f90:(.text+0x4a45): undefined reference to `zgemm_'
davidson.f90:(.text+0x5365): undefined reference to `fftwav_'
davidson.f90:(.text+0x5a77): undefined reference to `zgemm_'
davidson.f90:(.text+0x5b9a): undefined reference to `zgemm_'
davidson.f90:(.text+0x6e14): undefined reference to `fftwav_'
davidson.f90:(.text+0x7581): undefined reference to `zheevx_'
edtest.o: In function `edexp_':
edtest.f90:(.text+0x468): undefined reference to `fftwav_'
edtest.f90:(.text+0x111a): undefined reference to `fftwav_'
electron.o: In function `elmin_':
electron.f90:(.text+0x4ea): undefined reference to `vtime_'
electron.f90:(.text+0xa7f): undefined reference to `vtime_'
electron.f90:(.text+0xb56): undefined reference to `vtime_'
electron.f90:(.text+0xc36): undefined reference to `vtime_'
electron.f90:(.text+0xdff): undefined reference to `vtime_'
electron.o:electron.f90:(.text+0xf8b): more undefined references to `vtime_' follow
electron.o: In function `elmin_':
electron.f90:(.text+0x4299): undefined reference to `wforce_'
electron.f90:(.text+0x5195): undefined reference to `rdatab_'
electron.f90:(.text+0x5a99): undefined reference to `vtime_'
electron.f90:(.text+0x5b5f): undefined reference to `vtime_'
electron.f90:(.text+0x6604): undefined reference to `wforce_'
electron.f90:(.text+0x6632): undefined reference to `vtime_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x67a): undefined reference to `wforce_'
pardens.f90:(.text+0xd98): undefined reference to `wforce_'
pardens.f90:(.text+0x10ce): undefined reference to `clean_'
pardens.f90:(.text+0x10da): undefined reference to `nxtfru_'
pardens.f90:(.text+0x11c1): undefined reference to `clean_'
pardens.f90:(.text+0x11ca): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1948): undefined reference to `nxtfru_'
pardens.f90:(.text+0x2724): undefined reference to `wforce_'
pardens.f90:(.text+0x4aee): undefined reference to `wforce_'
pardens.f90:(.text+0x4cc3): undefined reference to `wforce_'
pardens.f90:(.text+0x4d73): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x5914): undefined reference to `wforce_'
pardens.f90:(.text+0x5b33): undefined reference to `nxtfru_'
pardens.f90:(.text+0x5e78): undefined reference to `rdatab_'
pardens.f90:(.text+0x5f7c): undefined reference to `rdatab_'
pardens.f90:(.text+0x63c2): undefined reference to `wforce_'
pardens.f90:(.text+0x64b5): undefined reference to `rdatab_'
pardens.f90:(.text+0x6c2c): undefined reference to `rdatab_'
pardens.f90:(.text+0x7173): undefined reference to `wforce_'
pardens.f90:(.text+0x721a): undefined reference to `wforce_'
pardens.f90:(.text+0x72b7): undefined reference to `wforce_'
pardens.f90:(.text+0x739a): undefined reference to `rdatab_'
pardens.f90:(.text+0x7899): undefined reference to `wforce_'
pardens.f90:(.text+0x7975): undefined reference to `rdatab_'
pardens.f90:(.text+0x7a2a): undefined reference to `wforce_'
pardens.f90:(.text+0x7b06): undefined reference to `rdatab_'
pardens.f90:(.text+0x7bbb): undefined reference to `wforce_'
pardens.f90:(.text+0x7d45): undefined reference to `rdatab_'
pardens.f90:(.text+0x845f): undefined reference to `wforce_'
pardens.f90:(.text+0x8551): undefined reference to `rdatab_'
pardens.f90:(.text+0x8d5f): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xa22e): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x218): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x11d): undefined reference to `rdatab_'
optics.f90:(.text+0x2e7): undefined reference to `rdatab_'
optics.f90:(.text+0x505): undefined reference to `rdatab_'
optics.f90:(.text+0x6ea): undefined reference to `rdatab_'
optics.f90:(.text+0x16b8): undefined reference to `zgemm_'
optics.o: In function `nabij_soft_':
optics.f90:(.text+0x4f26): undefined reference to `zgemm_'
stm.o: In function `wrt_stm_file_':
stm.f90:(.text+0x1216): undefined reference to `fftchk_furth_'
stm.f90:(.text+0x1dcf): undefined reference to `cfttab_'
stm.o: In function `fft_one_':
stm.f90:(.text+0x57f2): undefined reference to `cfftml_'
finite_diff.o: In function `finite_differences_mp_finite_diff_':
finite_diff.f90:(.text+0x56c7): undefined reference to `dsyev_'
elpol.o: In function `elpol_mp_reader_add_on_':
elpol.f90:(.text+0x1dc2): undefined reference to `rdatab_'
elpol.f90:(.text+0x20c9): undefined reference to `rdatab_'
elpol.f90:(.text+0x2477): undefined reference to `rdatab_'
elpol.o: In function `elpol_mp_mnmat_':
elpol.f90:(.text+0x7b6b): undefined reference to `fftwav_'
elpol.f90:(.text+0x7da7): undefined reference to `fftwav_'
elpol.f90:(.text+0x804b): undefined reference to `fftext_'
elpol.o: In function `elpol_mp_berry_':
elpol.f90:(.text+0xdf6d): undefined reference to `zgeco_'
elpol.f90:(.text+0xdfc5): undefined reference to `zgedi_'
elpol.o: In function `elpol_mp_set_sv_berry_':
elpol.f90:(.text+0xef33): undefined reference to `fftwav_'
setlocalpp.o: In function `pottorho_':
setlocalpp.f90:(.text+0xb77): undefined reference to `errf_'
aedens.o: In function `aedens_mp_init_aedens_':
aedens.f90:(.text+0x8331): undefined reference to `rdatab_'
。。。

我在木虫上查了下，发现有个虫友说改变mkl库为gotoblas就可以了，如果只改这个makefile可不可以做到编译成功的效果呢？谢谢！

[ Last edited by lieren3062 on 2012-2-14 at 19:58 ]

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