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[求助] 并行编译vasp5.2出现的问题已有3人参与

这是我编译的makefile：

SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#
# 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
#-----------------------------------------------------------------------
#
# 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
#
# 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.
# If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------

# 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
# IFC                work around some IFC bugs
# CACHE_SIZE       1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# 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)
#-----------------------------------------------------------------------

CPP    = $(CPP_)  -DHOST=\"LinuxIFC\" \
      -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf\
#       -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase -assume byterecl

#-----------------------------------------------------------------------
# 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
#-----------------------------------------------------------------------

OFLAG=-O3 -xhost -ip -funroll-loops

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with the libgoto library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS= -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path might point to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread

# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread
BLAS=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_core
# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS=  /opt/libs/libgoto/libgoto_p4_512-r0.6.so

# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK= ../vasp.4.lib/lapack_double.o

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack
LAPACK=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64  -lmkl_intel_lp64  -lmkl_sequential -lpthread -lmkl_core
#-----------------------------------------------------------------------

LIB  = -L../vasp.5.lib -ldmy \
   ../vasp.5.lib/linpack_double.o $(LAPACK) \
   $(BLAS)

# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK =  -L/opt/intel/compiler70/ia32/lib/ -lsvml

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D = fft3dfurth.o fft3dlib.o
FFT3D = fftw3d.o fft3dlib.o /home/lh/fftw-3.3.4/lib/libfftw3.a

#=======================================================================
# 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=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=\"LinuxIFC\" -DIFC \
   -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.5.lib -ldmy  \
   ../vasp.5.lib/linpack_double.o  \
   $(SCA) $(LAPACK) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# fftw.3.0.1 is slighly faster and should be used if available
FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /home/lh/fftw-3.3.4/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    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  \
      metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
      paw_base.o egrad.o pawsym.o pawfock.o  pawlhf.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.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 -O2 -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)

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)

建立了一个openmpi.sh
内容为：
export PATH=/home/lh/openmpi-1.8.2/bin:$PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/lh/openmpi-1.8.2/lib:$LD_LIBRARY_PATH
export MANPATH=/home/lh/openmpi-1.8.2/share/man:$MANPATH

.bashrc的内容：
source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64
source /home/lh/openmpi-1.8.2/openmpi.sh

编译出现的问题：

rm -f vasp
mpif90 -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    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 symmetry.o symlib.o lattlib.o  random.o    nonl.o    nonlr.o nonl_high.o dfast.o choleski2.o mix.o    hamil.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o egrad.o pawsym.o pawfock.o  pawlhf.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 fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /home/lh/fftw-3.3.4/lib/libfftw3.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o  -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64  -lmkl_intel_lp64  -lmkl_sequential -lpthread -lmkl_core -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_core
main.o: In function `MAIN__':
main.f90:(.text+0x34f2): undefined reference to `rdatab_'
main.f90:(.text+0x1e8b3): undefined reference to `rdatab_'
main.f90:(.text+0x1ebe0): undefined reference to `rdatab_'
main.f90:(.text+0x211f5): undefined reference to `wforce_'
main.f90:(.text+0x22900): undefined reference to `rdatab_'
main.f90:(.text+0x33a59): undefined reference to `wforce_'
main.f90:(.text+0x34737): undefined reference to `wforce_'
main.f90:(.text+0x34c07): undefined reference to `wforce_'
main.f90:(.text+0x358af): undefined reference to `wforce_'
main.f90:(.text+0x3843f): undefined reference to `wforce_'
main.f90:(.text+0x38e68): undefined reference to `reopen_'
main.f90:(.text+0x398cf): undefined reference to `reopen_'
main.f90:(.text+0x3a168): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x22): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x2f2): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x443): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x59e): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x795): undefined reference to `rdatab_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x818): undefined reference to `nitems_'
poscar.f90:(.text+0xce3): undefined reference to `nitems_'
poscar.f90:(.text+0xf82): undefined reference to `nitems_'
poscar.f90:(.text+0x14a4): undefined reference to `nitems_'
poscar.f90:(.text+0x172d): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x1b1a): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0xa02c): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_..0':
pseudo.f90:(.text+0xbaa3): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0xdd63): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x174): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x1e3): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5eb): undefined reference to `rdatab_'
constrmag.f90:(.text+0xcd6): undefined reference to `rdatab_'
constrmag.f90:(.text+0x1084): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x1d219): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x5a614): undefined reference to `strip_'
core_rel.f90:(.text+0x5a804): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5a99d): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5ab36): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5acd3): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5ae73): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x5b00c): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x28e): undefined reference to `strip_'
reader.f90:(.text+0x399): undefined reference to `rdatab_'
reader.f90:(.text+0x52c): undefined reference to `rdatab_'
reader.f90:(.text+0x702): undefined reference to `rdatab_'
reader.f90:(.text+0x79e): undefined reference to `strip_'
reader.f90:(.text+0x7af): undefined reference to `lower_'
reader.f90:(.text+0x8dc): undefined reference to `rdatab_'
reader.f90:(.text+0xa8b): undefined reference to `rdatab_'
reader.f90:(.text+0xb7e): undefined reference to `strip_'
reader.f90:(.text+0xb8f): undefined reference to `lower_'
reader.f90:(.text+0xcdb): undefined reference to `rdatab_'
reader.f90:(.text+0xe71): undefined reference to `rdatab_'
reader.f90:(.text+0x100a): undefined reference to `rdatab_'
reader.f90:(.text+0x11aa): undefined reference to `rdatab_'
reader.f90:(.text+0x1368): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x14a2): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xafd2): undefined reference to `strip_'
reader.f90:(.text+0xb201): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2f5): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x8e): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x8d64): undefined reference to `nitems_'
fileio.f90:(.text+0x8dbf): undefined reference to `subwrd_'
fileio.f90:(.text+0x8de7): undefined reference to `chkint_'
fileio.f90:(.text+0x8e69): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x94e1): undefined reference to `nitems_'
fileio.f90:(.text+0x9550): undefined reference to `subwrd_'
fileio.f90:(.text+0x9578): undefined reference to `chkint_'
fileio.f90:(.text+0x9601): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0xb63d): undefined reference to `nitems_'
fileio.f90:(.text+0xb6b2): undefined reference to `subwrd_'
fileio.f90:(.text+0xb6da): undefined reference to `chkint_'
fileio.f90:(.text+0xb763): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1f3): undefined reference to `rdatab_'
fock.f90:(.text+0x3b9): undefined reference to `rdatab_'
fock.f90:(.text+0x561): undefined reference to `rdatab_'
fock.f90:(.text+0x715): undefined reference to `rdatab_'
fock.f90:(.text+0x8a4): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa33): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1218): undefined reference to `strip_'
fock.f90:(.text+0x1229): undefined reference to `upper_'
fock.f90:(.text+0x1338): undefined reference to `rdatab_'
fock.f90:(.text+0x14b9): undefined reference to `rdatab_'
fock.f90:(.text+0x163a): undefined reference to `rdatab_'
fock.f90:(.text+0x17be): undefined reference to `rdatab_'
fock.f90:(.text+0x19a8): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1bfe): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x51db): undefined reference to `wforce_'
dimer_heyden.o: In function `dimer_heyden_mp_dimer_read_input_':
dimer_heyden.f90:(.text+0x2c850): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x2c9b5): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x2cb1d): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x2cc96): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x2ce11): undefined reference to `rdatab_'
dimer_heyden.o:dimer_heyden.f90:(.text+0x2cf95): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0xa7fa): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x135f8): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x1d97): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x32e6): undefined reference to `wforce_'
electron.f90:(.text+0x4342): undefined reference to `rdatab_'
electron.f90:(.text+0x5f37): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x8032): undefined reference to `wforce_'
electron_all.f90:(.text+0x9381): undefined reference to `rdatab_'
electron_all.f90:(.text+0x9cbb): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x453): undefined reference to `wforce_'
pardens.f90:(.text+0xb50): undefined reference to `wforce_'
pardens.f90:(.text+0x1082): undefined reference to `clean_'
pardens.f90:(.text+0x108b): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1175): undefined reference to `clean_'
pardens.f90:(.text+0x117e): undefined reference to `nxtfru_'
pardens.f90:(.text+0x19ff): undefined reference to `wforce_'
pardens.f90:(.text+0x2a51): undefined reference to `wforce_'
pardens.f90:(.text+0x2b24): undefined reference to `wforce_'
pardens.f90:(.text+0x6636): undefined reference to `nxtfru_'
pardens.f90:(.text+0x66d1): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x7371): undefined reference to `wforce_'
pardens.f90:(.text+0x7597): undefined reference to `nxtfru_'
pardens.f90:(.text+0x78be): undefined reference to `rdatab_'
pardens.f90:(.text+0x79c5): undefined reference to `rdatab_'
pardens.f90:(.text+0x7e29): undefined reference to `wforce_'
pardens.f90:(.text+0x7f23): undefined reference to `rdatab_'
pardens.f90:(.text+0x86bf): undefined reference to `rdatab_'
pardens.f90:(.text+0x8c1a): undefined reference to `wforce_'
pardens.f90:(.text+0x8cd7): undefined reference to `wforce_'
pardens.f90:(.text+0x8d8a): undefined reference to `wforce_'
pardens.f90:(.text+0x8e76): undefined reference to `rdatab_'
pardens.f90:(.text+0x93a6): undefined reference to `wforce_'
pardens.f90:(.text+0x9489): undefined reference to `rdatab_'
pardens.f90:(.text+0x9551): undefined reference to `wforce_'
pardens.f90:(.text+0x9634): undefined reference to `rdatab_'
pardens.f90:(.text+0x96fc): undefined reference to `wforce_'
pardens.f90:(.text+0x98ab): undefined reference to `rdatab_'
pardens.f90:(.text+0x9fe0): undefined reference to `wforce_'
pardens.f90:(.text+0xa0e0): undefined reference to `rdatab_'
pardens.f90:(.text+0xa92e): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xad98): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x17d): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x143): undefined reference to `rdatab_'
optics.f90:(.text+0x309): undefined reference to `rdatab_'
optics.f90:(.text+0x520): undefined reference to `rdatab_'
optics.f90:(.text+0x702): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x2182): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x66cb): undefined reference to `wforce_'
elinear_response.f90:(.text+0xb71f): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x1d516): undefined reference to `wforce_'
elinear_response.f90:(.text+0x20783): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x27b05): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x27ca4): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x27e2c): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x27fb6): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x28140): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x282ca): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0xaac8): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x3103d): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0xa52): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x585a): undefined reference to `wforce_'
linear_response.f90:(.text+0x602a): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x7483): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x16d): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x512d): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x5d3f): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0xadd0): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x306c): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x3bfc): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x65d9): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x5492): undefined reference to `rdatab_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x179): undefined reference to `rdatab_'
chi.f90:(.text+0x20c): undefined reference to `strip_'
chi.f90:(.text+0x21d): undefined reference to `lower_'
chi.f90:(.text+0x22e): undefined reference to `length_'
chi.f90:(.text+0x5ed): undefined reference to `rdatab_'
chi.f90:(.text+0x790): undefined reference to `rdatab_'
chi.f90:(.text+0x923): undefined reference to `rdatab_'
chi.f90:(.text+0xab6): undefined reference to `rdatab_'
chi.f90:(.text+0xc49): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0xdfa): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0x13aa1): undefined reference to `wforce_'
chi.f90:(.text+0x1819c): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x421f0): undefined reference to `strip_'
chi.f90:(.text+0x421fd): undefined reference to `lower_'
chi.f90:(.text+0x4220a): undefined reference to `length_'
make: *** [vasp] 错误 1
root@lh-virtual-machine:/home/lh/vasp2/vasp.5.2#

也百度Google了，怎么也解决不了啊，请大神们帮忙看一看，谢谢啦，如果解决金币散光

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1楼2014-11-06 19:19:30

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jerkwin

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管辖: 分子模拟

【答案】应助回帖

★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
huanxiaobai: 金币+5, ★★★很有帮助, 谢谢，我试一试，学习一下 2014-11-08 09:40:09
liliangfang: 金币+1, 谢谢交流 2014-11-09 19:00:36

http://jerkwin.github.io/2014/05 ... el-Fortran+MPI+MKL/

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2楼2014-11-06 22:30:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

llh2010

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
huanxiaobai: 金币+10, ★★★很有帮助, 我改改试一试，真是比较闹心了 2014-11-08 09:39:49
liliangfang: 金币+1, 谢谢交流 2014-11-09 19:00:43
huanxiaobai: 金币+10, ★★★★★最佳答案, 装上了 2014-12-01 10:13:39

最好不要用root用户编译vasp！还有要用英文版的Linux
bashrc中openmpi配置
export MPI=/opt/openmpi
export PATH=$PATH:$MPI/bin
export MPI_LIB=$MPI/lib
export MPI_INCLUDE=$MPI/include
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MPI/lib
把MPI的值改成你安装的路径
Makefile中可能问题比较多，
FC=mpif90
FCL=$(FC)
这两行之前的很多内容属于串行编译，可以注释掉，不注释掉问题应该也不大
把
# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack
LAPACK=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64  -lmkl_intel_lp64  -lmkl_sequential -lpthread -lmkl_core

编译一下vasp5的lib，修改成使用
# LAPACK, simplest use vasp.5.lib/lapack_double
LAPACK= ../vasp.5.lib/lapack_double.o
其他lapack注释掉

还有修改成
#-----------------------------------------------------------------------
# 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=
这几个注释掉，不需要。

如果还不行就行就是Intel数学库的问题了。

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3楼2014-11-07 10:53:01

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fdd096030079

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★
liliangfang: 金币+1, 谢谢交流 2015-11-23 08:11:18

请参考我发的贴：http://muchong.com/bbs/viewthread.php?tid=9552291

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4楼2015-10-28 21:54:18

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