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bird007荣誉版主 (职业作家)
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【求助】vasp编译问题 BLAS 已有6人参与
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我用的是ifort and intel mkl，32位单机 makefile里面的BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread是什么意思呀 在这个目录理没有-lmkl_p4 -lpthread 编译出现如下错误 请高手赐教 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 fftw3d.o fft3dlib.o /usr/local/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread radial.o: In function `radial_mp_aug_setq_': radial.f90:(.text+0xbdfd): undefined reference to `dgetrf_' radial.f90:(.text+0xbe2c): undefined reference to `dgetrs_' nonl.o: In function `nonl_mp_vnlac0_.': nonlr.f90:(.text+0x2442): undefined reference to `dgemm_' nonlr.o: In function `nonlr_mp_racc0_.': nonlr.f90:(.text+0x2a02): undefined reference to `dgemv_' nonlr.f90:(.text+0x2a59): undefined reference to `dgemv_' nonlr.o: In function `nonlr_mp_rpromu_.': ......... dfast.o: In function `dfast_mp_orthon_': dfast.f90:(.text+0x78a): undefined reference to `zgemv_' dfast.f90:(.text+0x835): undefined reference to `zgemv_' dfast.f90:(.text+0x8de): undefined reference to `zgemm_' dfast.f90:(.text+0x99c): undefined reference to `zgemm_' ............ dfast.o:dfast.f90:(.text+0x30cf): more undefined references to `zgemm_' follow choleski2.o: In function `choleski_mp_orthch_': choleski2.f90:(.text+0x87e): undefined reference to `zpotrf_' choleski2.f90:(.text+0x8b7): undefined reference to `ztrtri_' LDApU.o: In function `ldaplusu_module_mp_ldaplusu_printocc_': LDApU.f90:(.text+0xb215): undefined reference to `zheev_' wavpre.o: In function `mwavpre_mp_wavpre_': wavpre.f90:(.text+0x170b): undefined reference to `zdotc_' wavpre.f90:(.text+0x1740): undefined reference to `zdotc_' wavpre.f90:(.text+0x4784): undefined reference to `zgemm_' wavpre.f90:(.text+0x48d9): undefined reference to `zheev_' wavpre.f90:(.text+0x4b19): undefined reference to `zgemm_' wavpre.f90:(.text+0x4c9d): undefined reference to `zgemm_' wavpre.f90:(.text+0x6f18): undefined reference to `zdotc_' wavpre.f90:(.text+0x6f68): undefined reference to `zdotc_' wavpre_noio.o: In function `mwavpre_noio_mp_wavpre_noio_': wavpre_noio.f90:(.text+0x4805): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x4aa2): undefined reference to `zheevx_' wavpre_noio.f90:(.text+0x4db7): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x4f41): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x6440): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x64a4): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x8fe3): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x9096): undefined reference to `zdotc_' broyden.o: In function `broyden_mp_broyd_.': broyden.f90:(.text+0x3e05): undefined reference to `dgegv_' dynbr.o: In function `brzero_.': dynbr.f90:(.text+0x2539): undefined reference to `dgegv_' rmm-diis.o: In function `rmm_diis_mp_eddrmm_': rmm-diis.f90:(.text+0x4428): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x4564): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x4664): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x48f7): undefined reference to `zhegv_' rmm-diis.f90:(.text+0x5454): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x5669): undefined reference to `zgemv_' subrot.o: In function `subrot_mp_eddiag_': subrot.f90:(.text+0x1626): undefined reference to `zhegv_' subrot.f90:(.text+0x17ab): undefined reference to `zheevx_' optreal.o: In function `optreal_': optreal.f90:(.text+0x1092): undefined reference to `dgetrf_' optreal.f90:(.text+0x10ca): undefined reference to `dgetrs_' optreal.o: In function `optreal_new_': optreal.f90:(.text+0x4111): undefined reference to `dgetrf_' optreal.f90:(.text+0x4149): undefined reference to `dgetrs_' davidson.o: In function `david_mp_eddav_': davidson.f90:(.text+0x3732): undefined reference to `zhegv_' davidson.f90:(.text+0x3b1d): undefined reference to `zgemm_' davidson.f90:(.text+0x3bea): undefined reference to `zgemm_' davidson.f90:(.text+0x51c2): undefined reference to `zgemm_' davidson.f90:(.text+0x5278): undefined reference to `zgemm_' davidson.f90:(.text+0x5f9a): undefined reference to `zheevx_' optics.o: In function `nabij_soft_.': optics.f90:(.text+0x2ebe): undefined reference to `zgemm_' finite_diff.o: In function `finite_differences_mp_finite_diff_': finite_diff.f90:(.text+0x3a56): undefined reference to `dsyev_' ../vasp.4.lib/linpack_double.o: In function `zgefa_': linpack_double.f:(.text+0x9a): undefined reference to `izamax_' linpack_double.f:(.text+0x51c): undefined reference to `zscal_' linpack_double.f:(.text+0x78e): undefined reference to `zaxpy_' ../vasp.4.lib/linpack_double.o: In function `zgeco_': linpack_double.f:(.text+0x977): undefined reference to `dzasum_' linpack_double.f:(.text+0x4535): undefined reference to `zswap_' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_ft_nn_nd' ........... [ Last edited by bird007 on 2010-4-18 at 19:44 ] |
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bird007
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#======================================================================= # 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 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 -tpp7 -xW -prefetch- -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) |
13楼2010-04-18 20:56:38
bird007
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.......... /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_blas_zaxpy' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_c2c_1d_omp' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_r2c_1d_omp' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_d_ft_nn_dd' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_inv_ft_nn_nd' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_lu_3d_dn' [ Last edited by bird007 on 2010-4-18 at 19:45 ] |
2楼2010-04-18 17:06:39
3楼2010-04-18 19:15:26
zzy870720z
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4楼2010-04-18 19:17:50