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huanxiaobai木虫 (著名写手)
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[求助]
并行编译vasp5.2出现的问题 已有3人参与
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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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jerkwin
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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
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
2楼2014-11-06 22:30:57
llh2010
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
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
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。 |
3楼2014-11-07 10:53:01
fdd096030079
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liliangfang: 金币+1, 谢谢交流 2015-11-23 08:11:18
liliangfang: 金币+1, 谢谢交流 2015-11-23 08:11:18
4楼2015-10-28 21:54:18
5