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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】VASP5.2 编译出错make: *** [vasp] 错误 1,请大家帮忙分析分析,谢谢
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liuhengjin

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[交流] 【求助】VASP5.2 编译出错make: *** [vasp] 错误 1,请大家帮忙分析分析,谢谢

/opt/intel/Compiler/11.1/069/lib/intel64/for_main.o: In function `main':
/export/users/nbtester/efi2linux_nightly/branch-11_1/20100204_010000/libdev/frtl/src/libfor/for_main.c.text+0x38): undefined reference to `MAIN__'
make: *** [vasp] 错误 1
[root@localhost vasp.5.2]#

[ Last edited by liuhengjin on 2010-12-22 at 13:47 ]
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1楼 2010-12-22 12:15:17
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sxjsn1

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ellsaking(金币+1):谢谢回帖交流~ 2010-12-22 19:51:43
liuhengjin(金币+1): 2010-12-27 08:06:31
是不是路径没放对啊  你把你的Makefile贴出来我看下
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2楼2010-12-22 19:35:38
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liuhengjin

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.SUFFIXES: .inc .f .f90 .F

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

# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron

# bases systems

# we recommend this makefile for both Intel as well as AMD systems

# for AMD based systems appropriate BLAS and fftw libraries are

# however mandatory (whereas they are optional for Intel platforms)

#

# The makefile was tested only under Linux on Intel and AMD platforms

# the following compiler versions have been tested:

#  - ifc.7.1  works stable somewhat slow but reliably

#  - ifc.8.1  fails to compile the code properly

#  - ifc.9.1  recommended (both for 32 and 64 bit)

#  - ifc.10.1 partially recommended (both for 32 and 64 bit)

#             tested build 20080312 Package ID: l_fc_p_10.1.015

#             the gamma only mpi version can not be compiles

#             using ifc.10.1

#

# 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) more desirable: get an optimized BLAS

#

# the two most reliable packages around are presently:

# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)

#     http://developer.intel.com/software/products/mkl/

#   this is really excellent, if you use Intel CPU's

#

# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,

#     around 30 GFlops on Quad core)

#   Kazushige Goto's BLAS

#   http://www.cs.utexas.edu/users/kgoto/signup_first.html

#   http://www.tacc.utexas.edu/resources/software/

#

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



# all CPP processed fortran files have the extension .f90

SUFFIX=.f90



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

# fortran compiler and linker

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

#FC=ifort

# fortran linker

#FCL=$(FC)





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

# whereis CPP ?? (I need CPP, can't use gcc with proper options)

# that's the location of gcc for SUSE 5.3

#

#  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C

#

# that's probably the right line for some Red Hat distribution:

#

#  CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C

#

#  SUSE X.X, maybe some Red Hat distributions:



CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)



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

# possible options for CPP:

# NGXhalf             charge density   reduced in X direction

# wNGXhalf            gamma point only reduced in X direction

# avoidalloc          avoid ALLOCATE if possible

# PGF90               work around some for some PGF90 / IFC bugs

# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)

# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)

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



#CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \

          -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \

#          -DRPROMU_DGEMV  -DRACCMU_DGEMV



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

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

# byterecl is strictly required for ifc, since otherwise

# the WAVECAR file becomes huge

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



FFLAGS =  -FR -lowercase -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

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



# ifc.9.1, ifc.10.1 recommended

OFLAG=-O3 -xW -tpp7



OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG  = -FR -O0

INLINE = $(OFLAG)



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

# the following lines specify the position of BLAS  and LAPACK

# VASP works fastest with the libgoto library

# so that's what we recommend

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



# mkl.10.0

# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines

#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread



# even faster for VASP Kazushige Goto's BLAS

# http://www.cs.utexas.edu/users/kgoto/signup_first.html

# parallel goto version requires sometimes -libverbs

BLAS=-L/opt/intel/mkl/10.2.4.032/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread



# LAPACK, simplest use vasp.5.lib/lapack_double

LAPACK=-L/opt/intel/mkl/10.2.4.032/lib/em64t \

    -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread

# use the mkl Intel lapack

#LAPACK= -lmkl_lapack



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



LIB  = -L../vasp.5.lib -ldmy \

     ../vasp.5.lib/linpack_double.o $(LAPACK) \

     $(BLAS)



# options for linking, nothing is required (usually)

LINK    =



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

# fft libraries:

# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)

# since this version is faster on P4 machines, we recommend to use it

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



#FFT3D   = fft3dfurth.o fft3dlib.o



# alternatively: fftw.3.1.X is slighly faster and should be used if available

#FFT3D   = fftw3d.o fft3dlib.o   /opt/libs/fftw-3.1.2/lib/libfftw3.a





#=======================================================================

# MPI section, uncomment the following lines until

#    general  rules and compile lines

# presently we recommend OPENMPI, since it seems to offer better

# performance than lam or mpich

#

# !!! Please do not send me any queries on how to install MPI, I will

# certainly not answer them !!!!

#=======================================================================

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

# fortran linker for mpi

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



FC=mpif90

FCL=$(FC)



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

# additional options for CPP in parallel version (see also above):

# NGZhalf               charge density   reduced in Z direction

# wNGZhalf              gamma point only reduced in Z direction

# scaLAPACK             use scaLAPACK (usually slower on 100 Mbit Net)

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



CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \

     -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \

     -DMPI_BLOCK=8000
             -DRPROMU_DGEMV  -DRACCMU_DGEMV



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

# location of SCALAPACK

# if you do not use SCALAPACK simply leave that section commented out

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



#BLACS=$(HOME)/archives/SCALAPACK/BLACS/

#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK



#SCA= $(SCA_)/libscalapack.a  \

$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a



SCA=



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

# libraries for mpi

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



#LIB     = -L../vasp.5.lib -ldmy  \

#      ../vasp.5.lib/linpack_double.o $(LAPACK) \

#      $(SCA) $(BLAS)



# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller

FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o



# alternatively: fftw.3.1.X is slighly faster and should be used if available

#FFT3D   = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/libs/fftw-3.1.2/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
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3楼2010-12-23 16:55:52
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liuhengjin

银虫 (小有名气)
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)
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4楼2010-12-23 16:56:12
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liuhengjin

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лл
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5楼2010-12-23 16:57:16
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dickli2008

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★
sunyang1988(金币+1):谢谢指教 2010-12-25 21:20:58
liuhengjin(金币+1): 2010-12-27 08:06:22
动态函数库没有设置对
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6楼2010-12-25 21:15:26
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sxjsn1

金虫 (小有名气)
★ ★
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 2010-12-27 10:27:18
刚开始的FC=ifort你把注销了 你应该设置FC=/opt/intel/...../em64t/ifort的
看你用的是并行版本 那你# libraries for mpi后面的lib不应该加#注销掉啊
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7楼2010-12-27 09:40:45
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liuhengjin

银虫 (小有名气)
谢谢了
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8楼2010-12-29 21:13:43
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