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xs1258金虫 (初入文坛)
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[求助]
【求助】VASP5.2 编译出错make
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在ubuntu12.04下安装了vasp5.2，安装了intel的编译器和数学库，GotoBLAS, fftw，mpi2ch，前面这些安装都没有问题，在并行编译的时候老是出错，错误如下，大家帮忙看看，急用啊。cfdt.f90:(.text+0x577e): undefined reference to `errf_' acfdt.f90:(.text+0x5913): undefined reference to `errf_' acfdt.o: In function `acfdt_mp_rotln_': acfdt.f90:(.text+0x5dbd): undefined reference to `zheev_' acfdt.f90:(.text+0x612b): undefined reference to `zgemm_' acfdt.o: In function `acfdt_mp_xi_local_field_acfdt_': acfdt.f90:(.text+0x773b): undefined reference to `errf_' acfdt.f90:(.text+0x78cd): undefined reference to `errf_' acfdt.o: In function `acfdt_mp_rotln_trace_..1': acfdt.f90:(.text+0xba9a): undefined reference to `dcopy_' acfdt.f90:(.text+0xbadc): undefined reference to `dcopy_' acfdt.f90:(.text+0xbb62): undefined reference to `dsyev_' acfdt.f90:(.text+0xbb9b): undefined reference to `zheev_' acfdt.o: In function `acfdt_mp_rotln_trace_..0': acfdt.f90:(.text+0xbf5a): undefined reference to `dcopy_' acfdt.f90:(.text+0xbf9c): undefined reference to `dcopy_' acfdt.f90:(.text+0xc022): undefined reference to `dsyev_' acfdt.f90:(.text+0xc05b): undefined reference to `zheev_' acfdt.o: In function `acfdt_mp_rotln_trace_': acfdt.f90:(.text+0xc411): undefined reference to `dcopy_' acfdt.f90:(.text+0xc450): undefined reference to `dcopy_' acfdt.f90:(.text+0xc4dc): undefined reference to `dsyev_' acfdt.f90:(.text+0xc513): undefined reference to `zheev_' chi.o: In function `xi_mp_response_reader_': chi.f90:(.text+0x146): undefined reference to `rdatab_' chi.f90:(.text+0x1d4): undefined reference to `strip_' chi.f90:(.text+0x1e3): undefined reference to `lower_' chi.f90:(.text+0x1f2): undefined reference to `length_' chi.f90:(.text+0x76f): undefined reference to `rdatab_' chi.f90:(.text+0x8f8): undefined reference to `rdatab_' chi.f90:(.text+0xa5f): undefined reference to `rdatab_' chi.f90:(.text+0xb89): undefined reference to `rdatab_' chi.f90:(.text+0xce1): undefined reference to `rdatab_' chi.o:chi.f90:(.text+0xe43): more undefined references to `rdatab_' follow chi.o: In function `xi_mp_calculate_xi_': chi.f90:(.text+0xdc75): undefined reference to `wforce_' chi.f90:(.text+0x12d29): undefined reference to `wforce_' chi.o: In function `xi_mp_xi_local_field_sym_..0': chi.f90:(.text+0x22847): undefined reference to `zgetrf_' chi.f90:(.text+0x228bd): undefined reference to `zgetri_' chi.f90:(.text+0x25387): undefined reference to `zgetrf_' chi.f90:(.text+0x25400): undefined reference to `zgetri_' chi.o: In function `xi_mp_xi_local_field_..0': chi.f90:(.text+0x27828): undefined reference to `zgetrf_' chi.f90:(.text+0x27882): undefined reference to `zgetri_' chi.f90:(.text+0x28554): undefined reference to `zgetrf_' chi.f90:(.text+0x285ba): undefined reference to `zgetri_' chi.o: In function `xi_mp_set_gw_from_algo_': chi.f90:(.text+0x35381): undefined reference to `strip_' chi.f90:(.text+0x3538b): undefined reference to `lower_' chi.f90:(.text+0x35395): undefined reference to `length_' chi.o: In function `xi_mp_xi_invert_': chi.f90:(.text+0x39142): undefined reference to `zgetrf_' chi.f90:(.text+0x39197): undefined reference to `zgetri_' chi.f90:(.text+0x399e8): undefined reference to `zgetrf_' chi.f90:(.text+0x39a4f): undefined reference to `zgetri_' chi.o: In function `xi_mp_xi_local_field_': chi.f90:(.text+0x3b1ca): undefined reference to `zgetrf_' chi.f90:(.text+0x3b224): undefined reference to `zgetri_' chi.f90:(.text+0x3beef): undefined reference to `zgetrf_' chi.f90:(.text+0x3bf55): undefined reference to `zgetri_' chi.o: In function `xi_mp_xi_local_field_sym_': chi.f90:(.text+0x3fe57): undefined reference to `zgetrf_' chi.f90:(.text+0x3fecd): undefined reference to `zgetri_' chi.f90:(.text+0x428af): undefined reference to `zgetrf_' chi.f90:(.text+0x42928): undefined reference to `zgetri_' dmft.o: In function `dmft_mp_twoelectron4o_acc_wijkl_.': dmft.f90:(.text+0x544b): undefined reference to `dgemm_' dmft.f90:(.text+0x5597): undefined reference to `zgemm_' dmft.f90:(.text+0x561d): undefined reference to `zcopy_' dmft.f90:(.text+0x69d9): undefined reference to `zgemm_' dmft.f90:(.text+0x706b): undefined reference to `zgemm_' rmm-diis_mlr.o: In function `rmm_diis_mlr_mp_linear_response_diis_': rmm-diis_mlr.f90:(.text+0x1af3): undefined reference to `vtime_' rmm-diis_mlr.f90:(.text+0x20c5): undefined reference to `vtime_' rmm-diis_mlr.f90:(.text+0x2416): undefined reference to `vtime_' rmm-diis_mlr.f90:(.text+0x2894): undefined reference to `vtime_' rmm-diis_mlr.f90:(.text+0x3a9f): undefined reference to `zgetrf_' rmm-diis_mlr.f90:(.text+0x3b05): undefined reference to `zgetrs_' rmm-diis_mlr.f90:(.text+0x411b): undefined reference to `vtime_' rmm-diis_mlr.f90:(.text+0x4604): undefined reference to `vtime_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_..0': linear_response_NMR.f90:(.text+0xc503): undefined reference to `wforce_' linear_response_NMR.f90:(.text+0xfb16): undefined reference to `wforce_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_empty_.': linear_response_NMR.f90:(.text+0x21045): undefined reference to `wforce_' linear_response_NMR.f90:(.text+0x21c0c): undefined reference to `wforce_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_.': linear_response_NMR.f90:(.text+0x34733): undefined reference to `wforce_' linear_response_NMR.o:linear_response_NMR.f90:(.text+0x37d44): more undefined references to `wforce_' follow make: *** [vasp] 错误 1 makefile 文件如下： # 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 # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # 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) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ # -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) # byterecl is strictly required for ifc, since otherwise # the WAVECAR file becomes huge #----------------------------------------------------------------------- FFLAGS = -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 #----------------------------------------------------------------------- # ifc.9.1, ifc.10.1 recommended OFLAG=-O1 -ip -ftz 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/mkl/lib/ia32 -lmkl_P4 -lsvml -lvml -lguide -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 # use the mkl Intel lapack LAPACK= -lmkl_lapack #----------------------------------------------------------------------- # LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- # FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- FC=mpif90 FCL=$(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) # avoidalloc avoid ALLOCATE if possible # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # 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) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- #----------------------------------------------------------------------- CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ -DMPI_BLOCK=500 \ -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(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 $(LAPACK) \ # $(SCA) $(BLAS) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available # FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /usr/local/fft/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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \ radial.o pseudo.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 Lebedev-Laikov.o stockholder.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 dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \ force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.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_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \ rmm-diis_mlr.o linear_response_NMR.o 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) # 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) fftw3d.o : fftw3d.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave_high.o : wave_high.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) 请高手指点迷津。 |
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