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lieren3062木蟲 (小有名氣)
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[求助]
麻煩有gotoblas的給發(fā)一份，謝！
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剛剛上官網(wǎng)上發(fā)現(xiàn)這東西下載不了了，很麻煩……查了一下gotoblas庫并不是很大，希望有的蟲友幫忙發(fā)一份，謝謝！我的郵箱是thelrgbird@163.com PS：用于vasp編譯的話gotoblas1.26和gotoblas2.*相比，哪個對穩(wěn)定性比較好呢？我用的是i7-950的CPU，只有一臺主機，安裝vasp做學習用。這樣的情況我裝串行的是不是比較好阿？ 之前我用的是ifort編譯器以及mkl數(shù)學庫，但是總是出一些錯誤。 我的makefile是這樣的： .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) 錯誤的提示是： 。。。 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_' 。。。 我在木蟲上查了下，發(fā)現(xiàn)有個蟲友說改變mkl庫為gotoblas就可以了，如果只改這個makefile可不可以做到編譯成功的效果呢？謝謝！ [ Last edited by lieren3062 on 2012-2-14 at 19:58 ] |
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souledge
專家顧問 (著名寫手)
-
專家經(jīng)驗: +174 - 1ST強帖: 19
- 應助: 303 (大學生)
- 金幣: 11306.4
- 散金: 1123
- 紅花: 108
- 帖子: 2814
- 在線: 916.1小時
- 蟲號: 941486
- 注冊: 2010-01-12
- 專業(yè): 結構陶瓷
- 管轄: 第一性原理
【答案】應助回帖
感謝參與，應助指數(shù) +1
uuv2010(金幣+1, 專家考核): 多謝幫助 2012-02-14 23:34:46
lieren3062(金幣+20): ★★★很有幫助 謝謝～ 2012-02-15 09:55:02
uuv2010(金幣+1, 專家考核): 多謝幫助 2012-02-14 23:34:46
lieren3062(金幣+20): ★★★很有幫助 謝謝～ 2012-02-15 09:55:02
|
可以來這里下載：http://www.tacc.utexas.edu/tacc-projects/gotoblas2 或者，直接附件也成～ |
» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內(nèi)容負責。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識產(chǎn)權問題，其責任在于用戶本人，如對版權有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : GotoBLAS2-1.13.tar.gz
2012-02-14 23:12:08, 3.03 M
2樓2012-02-14 23:12:10
lieren3062
木蟲 (小有名氣)
- 應助: 0 (幼兒園)
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- 蟲號: 695275
- 注冊: 2009-02-02
- 專業(yè): 催化化學
3樓2012-02-15 09:56:21
souledge
專家顧問 (著名寫手)
-
專家經(jīng)驗: +174 - 1ST強帖: 19
- 應助: 303 (大學生)
- 金幣: 11306.4
- 散金: 1123
- 紅花: 108
- 帖子: 2814
- 在線: 916.1小時
- 蟲號: 941486
- 注冊: 2010-01-12
- 專業(yè): 結構陶瓷
- 管轄: 第一性原理
4樓2012-02-15 10:03:35
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