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[求助]
vasp 編譯出錯 （求助）
|
|
使用pgi 在服務(wù)器上并行編譯vasp 5.2，在編譯vasp.5.lib時出錯： [root@cluster vasp.5.lib]# make mpif90 -Mx,119,0x200000 -O1 -tp k8-64 -i8 -Mfree -c preclib.f mpif90 -Mx,119,0x200000 -O1 -tp k8-64 -i8 -Mfree -c diolib.f mpif90 -Mx,119,0x200000 -O1 -tp k8-64 -i8 -Mfree -c dlexlib.f mpif90 -Mx,119,0x200000 -O1 -tp k8-64 -i8 -Mfree -c drdatab.f rm libdmy.a rm: cannot remove `libdmy.a': No such file or directory make: [libdmy.a] Error 1 (ignored) ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o ar: creating libdmy.a ar: preclib.o: No such file or directory make: *** [libdmy.a] Error 1 出現(xiàn)這個錯誤是什么原因呢？哪位高手可以指點一下 |
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mazuju028
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2樓2011-08-24 17:49:48
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這個是我的makefile, 麻煩版主幫我看看哪個地方出錯了吧？ Last login: Wed Aug 24 21:05:52 2011 Rocks 5.3 (Rolled Tacos) Profile built 20:55 26-May-2011 Kickstarted 05:21 27-May-2011 [root@cluster ~]# cd /sourcecode/vasp5.2/vasp.5.lib [root@cluster vasp.5.lib]# vi makefile .SUFFIXES: .inc .f .F #----------------------------------------------------------------------- # Makefile for Portland Group F90/HPF compiler # the makefile was tested only under Linux on Intel platforms # however it might work on other platforms as well # # this release of vasp.4.lib contains lapack v2.0 # this can be compiled with pgf90 compiler if the option -O1 is used # # Mind: one user reported that he had to copy preclib.F diolib.F # dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files # there and link them directly into vasp # for no obvious reason these files could not be linked from the library # #----------------------------------------------------------------------- # C-preprocessor CPP = mpicc -E -P -C $*.F >$*.f FC=mpif90 -Mx,119,0x200000 CFLAGS = -O FFLAGS = -O1 -tp k8-64 -i8 FREE = -Mfree DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o #----------------------------------------------------------------------- # general rules #----------------------------------------------------------------------- libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o -rm libdmy.a ar vq libdmy.a $(DOBJ) # files which do not require autodouble lapack_double.o: lapack_double.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f lapack_single.o: lapack_single.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f lapack_atlas.o: lapack_atlas.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f linpack_double.o: linpack_double.f $(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f linpack_single.o: linpack_single.f $(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f .c.o: $(CC) $(CFLAGS) -c $*.c .F.o: $(CPP) $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f .F.f: $(CPP) .f.o: $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f |
3樓2011-08-24 21:08:04
mazuju028
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4樓2011-08-24 23:18:34
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版主您好，我把編譯器該成ifort 后，編譯出了libdmy.a. 然后我再用openmpi 編譯vasp 時，又出現(xiàn)了一個問題: [root@cluster vasp.5.2]# make ./preprocess /opt/openmpi/bin/mpif90 -FR -lowercase -O3 -c xml.f90 In file xml.f90:976 ,str( 1 Error: Syntax error in argument list at (1) In file xml.f90:1029 ,str( 1 Error: Syntax error in argument list at (1) make: *** [xml.o] Error 1 這個問題怎么解決啊？ |
5樓2011-08-25 10:35:55
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我的makefile 是（省略了一些）： .SUFFIXES: .inc .f .f90 .F # all CPP processed fortran files have the extension .f90 SUFFIX=.f90 #----------------------------------------------------------------------- # fortran compiler and linker #----------------------------------------------------------------------- FC=/opt/intel/Compiler/11.1/072/bin/intel64/ifort # fortran linker FCL=$(FC) #------------------------------------------------------------------------------- CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) #----------------------------------------------------------------------- #CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ # -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- FFLAGS = -FR -lowercase #----------------------------------------------------------------------- # ifc.9.1, ifc.10.1 recommended OFLAG=-O3 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # VASP works fastest with the libgoto library # so that's what we recommend #----------------------------------------------------------------------- # mkl.10.0 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines #BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread # even faster for VASP Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # parallel goto version requires sometimes -libverbs BLAS= /opt/libs/libgoto/libgoto.so # LAPACK, simplest use vasp.5.lib/lapack_double LAPACK= ../vasp.5.lib/lapack_double.o #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- FC=/opt/openmpi/bin/mpif90 FCL=$(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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(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.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o \ -L/opt/intel/mkl/10.2.5.035/lib/em64t \ -lmkl_em64t -lguide -lpthread -lm \ -L/opt/intel/Compiler/11.1/072/lib/intel64 -lsvml -limf \ -L/opt/intel/Compiler/11.1/072/lib/intel64 -lsvml -limf #LINK = -static # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o \ /opt/intel/mkl/10.2.5.035/lib/em64t/libfftw3xf_intel.a # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/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 xclib.o xclib_grad.o \ radial.o pseudo.o mgrid.o gridq.o ebs.o \ mkpoints.o wave.o wave_mpi.o wave_high.o \ $(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \ mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \ metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \ paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \ mkpoints_full.o charge.o dipol.o pot.o \ dos.o elf.o tet.o tetweight.o hamil_rot.o \ steep.o chain.o dyna.o sphpro.o us.o core_rel.o \ aedens.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 \ chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \ mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o force.o \ pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \ electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \ optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \ hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \ lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \ linear_optics.o linear_response.o \ setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \ ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \ ump2.o bse.o acfdt.o chi.o sydmat.o INC= vasp: $(SOURCE) $(FFT3D) $(INC) main.o rm -f vasp $(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) 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 -O2 -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) wave_mpi.o : wave_mpi.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) dynbr.o : dynbr.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) asa.o : asa.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) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) |
6樓2011-08-25 10:45:49
mazuju028
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7樓2011-08-25 15:40:17
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謝謝您的回答。我重新編譯了一下openmpi后，再編譯vasp ,又出現(xiàn)了這個錯誤，您知道是怎么回事嗎？ [root@cluster vasp.5.2]# make ./preprocess /sourcecode/openmpi/bin/mpif90 -FR -lowercase -O3 -c xml.f90 xml.f90(53): error #7013: This module file was not generated by any release of this compiler. [PREC] USE prec ------------^ xml.f90(179): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: r ---------------^ xml.f90(206): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: r ---------------^ xml.f90(236): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: v(  ---------------^ xml.f90(318): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: time1, time2 ---------------^ xml.f90(348): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: X(:, -------------^ xml.f90(404): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: v( ---------------^ xml.f90(604): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: VKPT(:, -------------^ xml.f90(605): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: WTKPT( -------------^ xml.f90(607): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q),OPTIONAL :: VOLWGT -------------^ xml.f90(610): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: tmp(1) -------------^ xml.f90(643): error #6683: A kind type parameter must be a compile-time constant. [Q] COMPLEX(q) :: CELTOT(:, :, ----------------^ xml.f90(644): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: FERTOT(:, :, -------------^ xml.f90(663): error #6683: A kind type parameter must be a compile-time constant. [Q] COMPLEX(q) :: CELTOT(:, :, ----------------^ xml.f90(664): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: FERTOT(:, :, -------------^ xml.f90(668): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: TMP(2) -------------^ xml.f90(710): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: EIGENVAL( NDATA, NB_TOT, NKPTS, ISPIN) -------------^ xml.f90(714): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: TMP(NDATA) -------------^ xml.f90(757): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) EFERMI -------------^ xml.f90(758): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) EMIN, EMAX ! minimal and maximal energy -------------^ xml.f90(765): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: DOS(NEDOS, ISPIN), DOSI(NEDOS, ISPIN) -------------^ xml.f90(766): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: DOSPAR(NEDOS, LDIM, NIONS, ISPIN) -------------^ xml.f90(770): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: E(NEDOS) -------------^ xml.f90(771): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: DELTAE -------------^ xml.f90(772): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q), ALLOCATABLE :: TMP( -------------^ xml.f90(899): error #7013: This module file was not generated by any release of this compiler. [VASPXML] USE vaspxml ------------^ xml.f90(906): error #6683: A kind type parameter must be a compile-time constant. [Q] REAL(q) :: FLTRES(*) -------------^ xml.f90(907): error #6683: A kind type parameter must be a compile-time constant. [Q] COMPLEX(q) :: CMPRES(*) ----------------^ xml.f90(915): error #6404: This name does not have a type, and must have an explicit type. [LXML] IF (.NOT. lxml) RETURN ------------------^ xml.f90(920): error #6404: This name does not have a type, and must have an explicit type. [UIXML] WRITE(uixml, '(A,"<",A,">",A,""  ',ADVANCE="Yes" blank(1:inden),tag,str(1:i),tag--------------------^ (952): catastrophic error: Too many errors, exiting compilation aborted for xml.f90 (code 1) make: *** [xml.o] Error 1 |
8樓2011-08-25 16:45:54
haowenping
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9樓2011-08-28 17:06:27
哥是傳說
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10樓2014-03-17 22:29:56
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我要訂閱樓主 gjh123 的主題更新
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| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
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[考研] 330求調(diào)劑 +3 | 小材化本科 2026-03-18 | 3/150 |
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[考研] 328求調(diào)劑，英語六級551，有科研經(jīng)歷 +3 | 生物工程調(diào)劑 2026-03-17 | 7/350 |
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[考研] 一志愿中國海洋大學(xué)，生物學(xué)，301分，求調(diào)劑 +4 | 1孫悟空 2026-03-17 | 4/200 |
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[考研] 286求調(diào)劑 +6 | lemonzzn 2026-03-16 | 9/450 |
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[考研] 085601專碩，總分342求調(diào)劑，地區(qū)不限 +5 | share_joy 2026-03-16 | 5/250 |
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[考研] 265求調(diào)劑 +3 | 梁梁校校 2026-03-17 | 3/150 |
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[考研] 334求調(diào)劑 +3 | 志存高遠(yuǎn)意在機?/a> 2026-03-16 | 3/150 |
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[基金申請] 被我言中：新模板不強調(diào)格式了，假專家開始管格式了 +4 | beefly 2026-03-14 | 4/200 |
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[考研] 301求調(diào)劑 +4 | A_JiXing 2026-03-16 | 4/200 |
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[考研] 有沒有道鐵/土木的想調(diào)劑南林，給自己招師弟中～ +3 | TqlXswl 2026-03-16 | 7/350 |
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[考研] 211本，11408一志愿中科院277分，曾在中科院自動化所實習(xí) +6 | Losir 2026-03-12 | 7/350 |
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[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
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[考研] 304求調(diào)劑 +5 | 素年祭語 2026-03-15 | 5/250 |
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[考研] 0703一志愿211 285分求調(diào)劑 +5 | ly3471z 2026-03-13 | 5/250 |
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[考研] 297求調(diào)劑 +4 | 學(xué)海漂泊 2026-03-13 | 4/200 |
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[考研] 266求調(diào)劑 +4 | 學(xué)員97LZgn 2026-03-13 | 4/200 |
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[考研] 0856材料與化工301求調(diào)劑 +5 | 奕束光 2026-03-13 | 5/250 |
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[考研] 328化工專碩求調(diào)劑 +4 | 。，。，。，。i 2026-03-12 | 4/200 |
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[論文投稿]
投稿問題
 5+4
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星光燦爛xt 2026-03-12 | 6/300 |
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[考研] 290求調(diào)劑 +3 | ADT 2026-03-13 | 3/150 |
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