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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】vasp编译问题，急！
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405963512

铜虫 (正式写手)

[交流] 【求助】vasp编译问题，急！

我在安装vasp的过程中出现问题，先说一下我的机器和makefile文件吧
机器是Xeon 4核，我选的是vasp4.6下的makefile.linux_ifc_P4（知道这个更适合p4的机器，但是更不知道用其他的哪个更合适了！）
我用的是ifort编译器，mkl8.0.1数学库
好了，下面是我在makefile里修改的地方：
BLAS=-L/opt/intel/mkl/8.0.1/lib/32 lmkl p4  lpthread
LAPACK选用vasp4.6.lib自带的
编译到最后出现两行提示
ld: skipping incompatible /opt/intel/mkl/8.0.1 b/32 bmkl_p4.so when searching for -lmkl_p4
ld: cannot find -lmkl_p4
可能有的朋友说要改用64位的，我在BLAS相应位置改了，但是p4那个位置对应什么呢？
mkl有3个文件夹，32，64，em64，64中有如下内容
-r--r--r-- 1 root root   656944 Nov 17  2005 libguide.a
-r-xr-xr-x 1 root root   391320 Nov 17  2005 libguide.so
-r-xr-xr-x 1 root root  9671298 Nov 17  2005 libmkl_i2p.so
-r-xr-xr-x 1 root root   878603 Nov 17  2005 libmkl_ias.so
-r--r--r-- 1 root root 20512890 Nov 17  2005 libmkl_ipf.a
-r-xr-xr-x 1 root root  8380398 Nov 17  2005 libmkl_lapack32.so
-r-xr-xr-x 1 root root  8579926 Nov 17  2005 libmkl_lapack64.so
-r--r--r-- 1 root root 25395690 Nov 17  2005 libmkl_lapack.a
-r-xr-xr-x 1 root root   886429 Nov 17  2005 libmkl.so
-r--r--r-- 1 root root  3334528 Nov 17  2005 libmkl_solver.a
-r-xr-xr-x 1 root root  2521129 Nov 17  2005 libmkl_vml_i2p.so
-r-xr-xr-x 1 root root   613044 Nov 17  2005 libvml.so
代替p4那个位置的应该是哪个呢？
还有环境变量我写成：export PATH="/opt/intel/mkl/8.0.1/lib:$PATH"
大致就是这样，哪位老师能帮我分析一下错因，
装这个东西真是折磨人，我装好了一定把过程记录到这里，供大家参考！
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1楼 2009-05-15 15:51:40
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wuli8

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zdhlover(金币+1,VIP+0):谢谢 5-14 23:59
http://muchong.com/bbs/viewthread.php?tid=1332100&pid=12446878&page=1#pid12446878
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2楼2009-05-15 16:12:59
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dirtor

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zdhlover(金币+2,VIP+0):谢谢，欢迎常来，鼓励新虫 5-14 23:59
405963512(金币+1,VIP+0): 5-18 20:41
引用回帖:
BLAS=-L/opt/intel/mkl/8.0.1/lib/32 lmkl p4  lpthread

是不是写错了，应该是这么写的吧。
BLAS=-L/opt/intel/mkl/8.0.1/lib/32 -lmkl_p4  -lpthread
而且不确定是否p4你可以查看一下/opt/intel/mkl/8.0.1/lib/32下面有没有libmkl_p4.so这个文件
64位的话，可以试试这个
BLAS=-L/opt/intel/mkl/8.0.1/lib/64 -lmkl  -lpthread

[ Last edited by dirtor on 2009-5-15 at 16:44 ]
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3楼2009-05-15 16:35:02
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405963512

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引用回帖:
Originally posted by dirtor at 2009-5-15 16:35:

是不是写错了，应该是这么写的吧。
BLAS=-L/opt/intel/mkl/8.0.1/lib/32 -lmkl_p4  -lpthread
而且不确定是否p4你可以查看一下/opt/intel/mkl/8.0.1/lib/32下面有没有libmkl_p4.so这个文件
64位的话，可以试 ...

还是不行，错误差不多，还是那个样子
ld: skipping incompatible /opt/intel/mkl/8.0.1/lib/64/libmkl.so when searching for -lmkl
ld: cannot find -lmkl
有是呢么解决办法吗？
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4楼2009-05-15 17:19:01
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dirtor

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wuli8(金币+1,VIP+0):感谢交流 5-18 22:22
提示incompatible
是否mkl8.0这个版本太旧了
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5楼2009-05-15 17:23:03
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wuchenwf

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zdhlover(金币+1,VIP+0):谢谢 5-14 23:59
405963512(金币+1,VIP+0):说实话，看了这个还是有问题！氮还是感谢你了 5-18 20:37
BLAS=-L/opt/intel/mkl/10.0.5.025/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
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6楼2009-05-15 19:09:21
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405963512

铜虫 (正式写手)
引用回帖:
Originally posted by wuchenwf at 2009-5-15 19:09:
BLAS=-L/opt/intel/mkl/10.0.5.025/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread

不行啊，我把你的那行放到了makefile里，替换原来的blas，还是出错
IPO link: can not find -lmkl_intel_lp64
ifort: error: problem during multi-file optimization compilation (code 1)，能帮助解答吗？谢谢
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7楼2009-05-15 20:05:01
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子虚乌有5388

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qasd(金币+1,VIP+0):O(∩_∩)O谢谢 5-16 13:46
incompatible  应该是有不兼容的地方 你把mkl升级一下试试吧
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8楼2009-05-15 21:27:34
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wuchenwf

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wuli8(金币+2,VIP+0):感谢交流 5-18 22:22
引用回帖:
Originally posted by 405963512 at 2009-5-15 20:05:

不行啊，我把你的那行放到了makefile里，替换原来的blas，还是出错
IPO link: can not find -lmkl_intel_lp64
ifort: error: problem during multi-file optimization compilation (code 1)，能帮助解答吗？谢谢

将这个Makefile 里mpi部分的参数打开，把相应的非mpi部分的参数取消

在参数LINK =

后面加上-no-ipo，
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9楼2009-05-18 21:12:10
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tjyl

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wuli8(金币+2,VIP+0):感谢交流，(*^__^*) …… 5-19 15:20
建议用最新的MKL和ifrot(mpich2也重新编译一下)吧。intel官方网站免费下载的
我的Makefile,仅供参考。
＝＝＝＝＝＝＝
.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=ifc
# 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 -O0

#-----------------------------------------------------------------------
# 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=-O0

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/Compiler/11.0/083/mkl/lib/em64t -lmkl -lguide -lpthread
#LAPACK=-L/opt/intel/Compiler/11.0/083/mkl/lib/emt64 -lmkl -lguide -lpthread
LAPACK=-L/opt/intel/Compiler/11.0/083/mkl/lib/em64t -lmkl_lapack

# 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

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

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

# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D   = fftmpiw.o fftmpi_map.o fft3dlib.o #  /usr/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 -O3  -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

radial.o : radial.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

symlib.o : symlib.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

symmetry.o : symmetry.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

dynbr.o : dynbr.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

broyden.o : broyden.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

us.o : us.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

wave.o : wave.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)

LDApU.o : LDApU.F
        $(CPP)
        $(FC) -FR -lowercase -O3 -c $*$(SUFFIX)
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