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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】vasp 编译错误
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jinnengzhi

金虫 (小有名气)

[交流] 【求助】vasp 编译错误已有3人参与

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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1楼2010-08-20 14:24:06
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jinnengzhi

金虫 (小有名气)
# 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)
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2楼2010-08-20 14:24:23
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锐利的碎片

木虫 (正式写手)

star watcher
★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):谢谢提示 2010-08-20 15:22:02
检查blas
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3楼2010-08-20 14:48:35
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贺仪

铁杆木虫 (著名写手)
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小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):谢谢提示，你的并行编译过了没有？ 2010-08-20 17:11:38
你的blas定义了两次，串行的没有注释掉
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嘟啦啦嘟啦啦嘟
4楼2010-08-20 17:04:01
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贺仪

铁杆木虫 (著名写手)
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小木虫(金币+0.5):给个红包，谢谢回帖交流
你在串行部分注释的时候
#CPP    = $(CPP_) -DHOST=\"LinuxPgi\" \
          -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
          -DRPROMU_DGEMV  

这样子可能是不行的必须
#CPP    = $(CPP_) -DHOST=\"LinuxPgi\" \
#         -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
#        -DRPROMU_DGEMV
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嘟啦啦嘟啦啦嘟
5楼2010-08-20 17:40:12
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jinnengzhi

金虫 (小有名气)
谢谢各位的支持，我试试！！
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6楼2010-08-23 11:21:02
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