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jinnengzhi金虫 (小有名气)
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[交流]
【求助】vasp 编译错误已有3人参与
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出错信息： choleski2.o: In function `choleski_orthch_': choleski2.f:(.text+0x15d8): undefined reference to `ztrtri_' LDApU.o: In function `ldaplusu_module_ldaplusu_printocc_': LDApU.f:(.text+0xa4cb): undefined reference to `zheev_' egrad.o: In function `egrad_egrad_write_efg_': egrad.f:(.text+0x15f9): undefined reference to `dsyev_' wavpre.o: In function `mwavpre_wavpre_': wavpre.f:(.text+0x3116): undefined reference to `zheev_' wavpre_noio.o: In function `mwavpre_noio_wavpre_noio_': wavpre_noio.f:(.text+0x3336): undefined reference to `zheevx_' broyden.o: In function `broyden_broyd_': broyden.f:(.text+0x5599): undefined reference to `dgegv_' dynbr.o: In function `brzero_': dynbr.f:(.text+0x2995): undefined reference to `dgegv_' rmm-diis.o: In function `rmm_diis_eddrmm_': rmm-diis.f:(.text+0x29c3): undefined reference to `zhegv_' mymath.o: In function `mymath_svdvalvec_': mymath.f:(.text+0xc0f): undefined reference to `dgebrd_' mymath.f:(.text+0xd01): undefined reference to `dorgbr_' mymath.f:(.text+0xd46): undefined reference to `dorgbr_' subrot.o: In function `subrot_eddiag_': subrot.f:(.text+0x30e5): undefined reference to `zhegv_' subrot.f:(.text+0x3338): undefined reference to `zheevx_' davidson.o: In function `david_eddav_': davidson.f:(.text+0x4e24): undefined reference to `zhegv_' davidson.f:(.text+0x508d): undefined reference to `zhegv_' davidson.f:(.text+0x7088): undefined reference to `zheevx_' rot.o: In function `rot_rotdia_': rot.f:(.text+0xebbc): undefined reference to `zheev_' rot.o: In function `rot_rot2_': rot.f:(.text+0xfbfb): undefined reference to `zheev_' rot.o: In function `rot_roteta_': rot.f:(.text+0x112d8): undefined reference to `zheev_' finite_diff.o: In function `finite_differences_finite_diff_': finite_diff.f:(.text+0x2a8c): undefined reference to `dsyev_' finite_diff.o: In function `finite_differences_finite_diff_id_': finite_diff.f:(.text+0xaa1a): undefined reference to `dsyev_' finite_diff.o: In function `finite_differences_inv_second_deriv_': finite_diff.f:(.text+0xf338): undefined reference to `dsyev_' subrot_cluster.o: In function `subrot_cluster_setup_deg_clusters_': subrot_cluster.f:(.text+0x11a3): undefined reference to `zheev_' linear_response.o: In function `mlr_main_lr_skeleton_': linear_response.f:(.text+0xd42c): undefined reference to `dsyev_' wave_cacher.o: In function `wave_cacher_eddiag_gw_': wave_cacher.f:(.text+0x6569): undefined reference to `zgetri_' wave_cacher.f:(.text+0x6abc): undefined reference to `ztrtri_' wave_cacher.f:(.text+0x72eb): undefined reference to `zheev_' wave_cacher.o: In function `wave_cacher_rothalf_': wave_cacher.f:(.text+0x8c09): undefined reference to `zheev_' chi_base.o: In function `chi_base_chi_invert_': chi_base.f:(.text+0x12190): undefined reference to `zheev_' local_field.o: In function `local_field_rotinv_': local_field.f:(.text+0x10a4d): undefined reference to `zheev_' bse.o: In function `bse_calculate_bse_': bse.f:(.text+0x40be): undefined reference to `zheevx_' acfdt.o: In function `acfdt_rotln_trace_': acfdt.f:(.text+0x2312): undefined reference to `dsyev_' acfdt.f:(.text+0x2386): undefined reference to `zheev_' acfdt.o: In function `acfdt_rotln_': acfdt.f:(.text+0x28ce): undefined reference to `zheev_' chi.o: In function `xi_xi_invert_': chi.f:(.text+0x1e139): undefined reference to `zgetri_' chi.f:(.text+0x1e75a): undefined reference to `zgetri_' chi.o: In function `xi_xi_local_field_': chi.f:(.text+0x1f7ae): undefined reference to `zgetri_' chi.f:(.text+0x206ee): undefined reference to `zgetri_' chi.o: In function `xi_xi_local_field_sym_': chi.f:(.text+0x2387f): undefined reference to `zgetri_' chi.o:chi.f:(.text+0x26272): more undefined references to `zgetri_' follow make: *** [vasp] Error 2 Makefile为 .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1 # and release 1.7 # (http://www.pgroup.com/ & ftp://ftp.pgroup.com/x86/, you need # to order the HPF/F90 suite) # we have found no noticable performance differences between # any of the releases, even Athlon or PIII optimisation does # not seem to improve performance # # The makefile was tested only under Linux on Intel platforms # (Suse X,X) # # 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 #----------------------------------------------------------------------- # # Mind that some Linux distributions (Suse 6.1) have a bug in # libm causing small errors in the error-function (total energy # is therefore wrong by about 1meV/atom). The recommended # solution is to update libc. # # Mind that some Linux distributions (Suse 6.1) have a bug in # libm causing small errors in the error-function (total energy # is therefore wrong by about 1meV/atom). The recommended # solution is to update libc. # # 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 # for a list of optimized BLAS try # http://www.kachinatech.com/~hjjou/scilib/opt_blas.html # # 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. # #----------------------------------------------------------------------- # all CPP processed fortran files have the extension .f SUFFIX=.f #----------------------------------------------------------------------- # fortran compiler and linker #----------------------------------------------------------------------- #FC=pgf90 # fortran linker #FCL=$(FC) #----------------------------------------------------------------------- # whereis CPP ?? (I need CPP, can't use gcc with proper options) # that's the location of gcc for SUSE 5.3 # # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C # # that's probably the right line for some Red Hat distribution: # # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C # # SUSE 6.X, maybe some Red Hat distributions: CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) #----------------------------------------------------------------------- # possible options for CPP: # 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 P4 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4) # **** definitely use -DRACCMU_DGEMV if you use the mkl library #----------------------------------------------------------------------- #CPP = $(CPP_) -DHOST=\"LinuxPgi\" \ -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \ -DRPROMU_DGEMV #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) # the -Mx,119,0x200000 is required if you use older pgf90 versions # on a more recent LINUX installation # the option will not do any harm on other 3.X pgf90 distributions #----------------------------------------------------------------------- FFLAGS = -Mfree #----------------------------------------------------------------------- # optimization, # we have tested whether higher optimisation improves # the performance, and found no improvements with -O3-5 or -fast # (even on Athlon system, Athlon specific optimistation worsens performance) #----------------------------------------------------------------------- OFLAG = -O0 -tp k8-64 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -g -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # what you chose is very system dependent # P4: VASP works fastest with Intels mkl performance library # Athlon: Atlas based BLAS are presently the fastest # P3: no clue #----------------------------------------------------------------------- # Atlas based libraries #ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/ BLAS= /public1/software/pgi/linux86-64/7.1/lib/libblas.a /home/users/jinnzh/soft/BLAS/blas.a # use specific libraries (default library path points to other libraries) #BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a # use the mkl Intel libraries for p4 (www.intel.com) #BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread # LAPACK, simplest use vasp.5.lib/lapack_double LAPACK= ../vasp.5.lib/lapack_double.o # use atlas optimized part of lapack #LAPACK= ../vasp.5.lib/lapack_atlas.o -llapack -lcblas # use the mkl Intel lapack #LAPACK= -lmkl_lapack #----------------------------------------------------------------------- #LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(BLAS) # options for linking (none required) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.4.5 can use FFTW (http://www.fftw.org) # since the FFTW is very slow for radices 2^n the fft3dlib is used # in these cases # if you use fftw3d you need to insert -lfftw in the LIB line as well # please do not send us any querries reltated to FFTW (no support) # if it fails, use fft3dlib #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o #FFT3D = fftw3d+furth.o fft3dlib.o #======================================================================= # 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 # compiler however appends only one underscore. # Precompiled mpi version will also not work !!! # # We found that mpich.1.2.1 and lam-6.5.X are stable # mpich.1.2.1 was configured with # ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \ # -f90="pgf90 -Mx,119,0x200000" \ # --without-romio --without-mpe -opt=-O \ # # lam was configured with the line # ./configure -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \ # --with-f77flags=-O --without-romio # # lam was generally faster and we found an average communication # band with of roughly 160 MBit/s (full duplex) # # 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 lines #----------------------------------------------------------------------- FC=/public1/software/mpi/mpich127-gcc-pgf/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=\"LinuxPgi\" \ -Dkind8 -DNGZhalf -DCACHE_SIZE=10000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply uncomment the line SCA #----------------------------------------------------------------------- BLACS=/public1/software/pgi/linux86-64/7.1/mpi/mpich/lib/blacsF77init_MPI-LINUX-0.a /public1/software/pgi/linux86-64/7.1/mpi/mpich/lib/blacs_MPI-LINUX-0.a /public1/software/pgi/linux86-64/7.1/mpi/mpich/lib/blacsF77init_MPI-LINUX-0.a #SCA_= #SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \ $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a SCA=/public1/software/pgi/linux86-64/7.1/mpi/mpich/lib/libscalapack.a #----------------------------------------------------------------------- # libraries for mpi #----------------------------------------------------------------------- LIB = -L ../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(SCA) \ $(BLACS) $(BLAS) # FFT: only option fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o /home/users/jinnzh/fftw2/lib/libdrfftw_mpi.a /home/users/jinnzh/fftw2/lib/libsfftw_mpi.a /home/users/jinnzh/fftw2/lib/libsrfftw_mpi.a #----------------------------------------------------------------------- |
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jinnengzhi
金虫 (小有名气)
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# 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 \ constrmag.o cl_shift.o relativistic.o LDApU.o \ paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.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.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) |
2楼2010-08-20 14:24:23
锐利的碎片
木虫 (正式写手)
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3楼2010-08-20 14:48:35
4楼2010-08-20 17:04:01
5楼2010-08-20 17:40:12
jinnengzhi
金虫 (小有名气)
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6楼2010-08-23 11:21:02
10