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醒風(fēng)

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[求助] vsap 5.2 環(huán)境和編譯問題

lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -static-intel
/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/for_main.o: In function `main':
/export/users/nbtester/efi2linux_nightly/branch-12_1/20111012_000000/libdev/frtl/src/libfor/for_main.c

.text+0x38): undefined reference to `MAIN__'
make: *** [vasp] Error 1
報(bào)這個(gè)錯(cuò)誤，請大家?guī)兔聪�，謝謝了

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1樓 2011-10-28 11:53:47

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liliangfang

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★
youzhizhe(金幣+1): 謝謝交流。 2011-10-28 13:31:45

引用回帖:

1樓: Originally posted by 醒風(fēng) at 2011-10-28 11:53:47:
lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -static-intel
/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libimf.so: warning: ...

估計(jì)是ifort沒編譯成功

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2樓2011-10-28 12:54:31

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likai0106

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★ ★
uuv2010(金幣+2): 多謝提示 2011-10-28 15:00:22

你這個(gè)提示是兩個(gè)問題。
第一/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
這只是個(gè)警告，并不是錯(cuò)誤，如果沒有嚴(yán)重錯(cuò)誤會(huì)編譯通過。
解決辦法：在lib那個(gè)項(xiàng)后面加入-limf -lm
例如：LIB    = -L../vasp.5.lib -ldmy  \
   ../vasp.5.lib/linpack_double.o $(LAPACK) \
   $(SCA) $(BLAS) $(BLACS) \
      -L/***/****/mkl/lib/em64t -lmkl_intel_thread -lmkl_core -lmkl_intel_lp64 -lguide -limf -lm
第二/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/for_main.o: In function `main'
這個(gè)是你的函數(shù)庫有問題，你首先檢查你的ifort確定沒有問題后確保你給出的函數(shù)庫的正確性。

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3樓2011-10-28 14:39:07

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hnuzhoulin

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★
uuv2010(金幣+1): 多謝提示 2011-10-29 13:45:18

如樓上所言，第二個(gè)是庫的問題，
檢查庫設(shè)置就好

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4樓2011-10-29 13:20:57

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引用回帖:

3樓: Originally posted by likai0106 at 2011-10-28 14:39:07:
你這個(gè)提示是兩個(gè)問題。
第一/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
這只是個(gè)警告，并不是錯(cuò)誤，如 ...

謝謝，現(xiàn)在出現(xiàn)這個(gè)問題了
/bin/sh: ./preprocess: Permission denied
/home/cqsf/openmpi/bin/mpif90 -FR -lowercase -assume byterecl -O2 -c base.f90
/home/cqsf/openmpi/bin/mpif90: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory
make: *** [base.o] Error 127
我的是icc+ifort+mkl+openmpi
請指教

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5樓2011-10-29 15:46:21

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★ ★ ★
franch(金幣+3): 謝謝回帖交流 2011-10-31 13:46:14

你確定你那個(gè)openmpif90的license沒過期？有時(shí)候有的軟件看起來像是裝成功了，其實(shí)license過期，會(huì)出現(xiàn)找不到庫的情況。我就遇到過，不知道你的是不是~

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6樓2011-10-29 22:59:59

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另外，我用ifort9裝vasp5.2，編譯不通，換成ifort12后編譯通過。

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7樓2011-10-29 23:01:57

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★ ★ ★
franch(金幣+3): 鼓勵(lì)交流 2011-10-31 13:46:31

引用回帖:

7樓: Originally posted by panjinbo87 at 2011-10-29 23:01:57:
另外，我用ifort9裝vasp5.2，編譯不通，換成ifort12后編譯通過。

我說一下我的詳細(xì)安裝過程，讓大家?guī)臀曳治鲆幌�，新手，謝謝
我用的平臺，XEON E5620+l_ccompxe_intel64_2011.4.191+l_fcompxe_intel64_2011.4.191+openmpi-1.4.2.tar，系統(tǒng)是redhat AS 5.6
安裝過程基本是按http://blog.sina.com.cn/s/blog_606de31f0100wfog.html這個(gè)
1.安裝完系統(tǒng)，分區(qū)自動(dòng)，包只勾上了選擇Software Development,到完成。
2。首先，把文件上傳，安裝ICC，解壓，./install.sh,安裝ifort，一樣，然后按上面說明，設(shè)置在vi /etc/profile下，
3,安裝openmpi,方法和文檔一樣。設(shè)置/etc/profile.d/paths.sh,這里有個(gè)問題，請教一下，這里設(shè)置能不能也設(shè)置在/etc/profile下？
4.后面就是vasp編譯了，跟文檔一樣，差別是我的makefile不一樣，如下，

.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 -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 = -O2

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
#oBLAS=  /opt/libs/libgoto/libgoto.so
BLAS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

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

# 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 = -static-intel

#-----------------------------------------------------------------------
# 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=/opt/openmpi/bin/mpif90
FCL=$(FC)

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf             charge density reduced in Z direction
# wNGZhalf             gamma point only reduced in Z direction
# scaLAPACK          use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------

CPP = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
   -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
   -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=-L/opt/intel/composerxe-2011.4.191/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

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

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)

請大家?guī)臀铱聪拢惺裁磫栴}？謝謝，變量設(shè)置有問題沒有？

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make 時(shí)就報(bào)這個(gè)錯(cuò)誤
/bin/sh: ./preprocess: Permission denied
/home/cqsf/openmpi/bin/mpif90 -FR -lowercase -assume byterecl -O2 -c base.f90
/home/cqsf/openmpi/bin/mpif90: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory
make: *** [base.o] Error 127
，謝謝大家了。

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大家有成功的文檔能不有共享一下，謝謝�。�！

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