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[求助] 【求助】VASP5.2 編譯出錯make

在ubuntu12.04下安裝了vasp5.2，安裝了intel的編譯器和數(shù)學(xué)庫，GotoBLAS, fftw，mpi2ch，前面這些安裝都沒有問題，在并行編譯的時候老是出錯，錯誤如下，大家?guī)兔纯�，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] 錯誤 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)

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