[交流] 【求助】vasp计算出现的very serious problem【完结】 已有2人参与

本人刚刚开始学习vasp，编译比较顺利，但是计算的时候出现下面的问题： 编译的时候采用的makefile如下： ==== .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # 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 \ #          -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 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/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lguide  -lpthread -lmkl_core -lmkl_sequential # 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 # 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=-L/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t -lmkl_lapack -lguide –lpthread #----------------------------------------------------------------------- #LIB  = -L../vasp.4.lib -ldmy \      ../vasp.4.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   /opt/libs/fftw-3.0.1/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    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \      -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \      -DMPI_BLOCK=500  \      -DRPROMU_DGEMV  -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply uncomment the line SCA #----------------------------------------------------------------------- BLACS=$(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.4.lib -ldmy  \       ../vasp.4.lib/linpack_double.o $(LAPACK) \       $(SCA) $(BLAS) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o \ #/home/zhanggp/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.a # fftw.3.0.1 is slighly faster and should be used if available #FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o   /opt/libs/fftw-3.0.1/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      setex.o     radial.o  \          pseudo.o   mgrid.o    mkpoints.o wave.o      wave_mpi.o  $(BASIC) \          nonl.o     nonlr.o    dfast.o    choleski2.o    \          mix.o      charge.o   xcgrad.o   xcspin.o    potex1.o   potex2.o  \          metagga.o  constrmag.o pot.o      cl_shift.o force.o    dos.o      elf.o      \          tet.o      hamil.o    steep.o    \          chain.o    dyna.o     relativistic.o LDApU.o sphpro.o  paw.o   us.o \          ebs.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  \          dipol.o    xclib.o    chgloc.o   subrot.o   optreal.o   davidson.o \          edtest.o   electron.o shm.o      pardens.o  paircorrection.o \          optics.o   constr_cell_relax.o   stm.o    finite_diff.o \          elpol.o    setlocalpp.o INC= vasp: $(SOURCE) $(FFT3D) $(INC) main.o         rm -f vasp         $(FCL) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB) 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 -O1 -tpp7 -xW -prefetch- -unroll0  -vec_report3 -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) dynbr.o : dynbr.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) wave.o : wave.F         $(CPP)         $(FC) -FR -lowercase -O0 -c $*$(SUFFIX) LDApU.o : LDApU.F         $(CPP)         $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) ===== 编译的时候试图用mkl的libfftw3xf_intel.a，但是用上就编译出错，不用就很顺利。 谢谢指点！ [ Last edited by zhangguangping on 2010-10-27 at 13:33 ]

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