| 查看: 2809 | 回复: 13 | |||
小韧1木虫 (正式写手)
|
[求助]
vasp.5.2安装make ld: cannot find -libmkl_intel
|
||
|
系统：ubuntu 12.04.4-desktop-i386 编译器和数学库使用的intel的软件包：l_fcompxe_2013_sp1.3.174，是icc, icpc, ifort 都用which指令询问过，没有问题。 openmpi-1.8.1已安装，测试hello,world也没有问题。which mpd, which mpicc, which mpeexec, which mpirun都没有问题。 vasp.5.lib已安装，make，产生libmy.a文件。 问题出在安装vasp.5.2的主程序的安装上：按照网上的方法，cp makefile.linux_ifc_P4 makefile, 然后编辑makefile。 做这些修改：FC=/opt/intel/composer_xe_2013.sp1.3.174/bin/ia32/ifort BLAS=-L/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32 -libmkl_intel -libmkl_intel_thread -libmkl_core LAPACK= ../vasp.5.lib/lapack_double.o 关于BLAS的设置，目录下的文件名就是libmkl而不是lmkl，所以网上有些说这里出错的显然是不对的。 然后make时就出错了：ld: cannot find -libmkl_intel 这里是BLAS路径下的三个库文件找不着。我到该路径下看了， 三个.so库文件都在。就是不知道问题出在哪里了。 报错信息如下： thomas@thomas-ThinkPad-Edge-E430:/opt/VASP/vasp.5.2$ sudo make rm -f vasp /opt/intel/composer_xe_2013_sp1.3.174/bin/ia32/ifort -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 mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.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 constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.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 dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.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_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o -L/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32 -libmkl_intel -libmkl_intel_thread -libmkl_core ld: cannot find -libmkl_intel ld: cannot find -libmkl_intel_thread ld: cannot find -libmkl_core make: *** [vasp] Error 1 这里把修改后的vasp.5.2文件中的makefile 贴出来 .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= /opt/intel/composer_xe_2013_sp1.3.174/bin/ia32/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) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -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=-O2 -ip -ftz 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/composer_xe_2013_sp1.3.174/mkl/lib/ia32 -libmkl_intel -libmkl_intel_thread -libmkl_core # 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= /opt/libs/libgoto/libgoto.so # 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) \ $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- #FC=mpif77 #FCL=$(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) # 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) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- #----------------------------------------------------------------------- #CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ # -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ # -DMPI_BLOCK=8000 ## -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(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 = fftmpiw.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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \ radial.o pseudo.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 \ constrmag.o cl_shift.o relativistic.o LDApU.o \ paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \ mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.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 dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \ force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.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_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \ rmm-diis_mlr.o linear_response_NMR.o 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.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) fftw3d.o : fftw3d.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave_high.o : wave_high.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) |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : makefile
2014-06-23 22:57:04, 14.39 K
» 收录本帖的淘帖专辑推荐
 VASP and MS |
» 猜你喜欢
一志愿北交大材料工程总分358求调剂
已经有6人回复
-
312求调剂
已经有7人回复
-
材料334求调剂
已经有19人回复
-
生物与医药273求调剂
已经有6人回复
-
301求调剂
已经有10人回复
-
专硕0854初试考材科基，求调剂
已经有5人回复
-
0703化学
已经有15人回复
-
0703调剂，一志愿天津大学319分
已经有9人回复
-
085600材料与化工301分求调剂院校
已经有10人回复
-
求调剂
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】vasp安装与编译问题(100金币)
已经有10人回复
- 【求助】VASP安装makefile选择
已经有6人回复
liqizuiyang
木虫 (著名写手)
- 应助: 59 (初中生)
- 金币: 6859.5
- 散金: 261
- 红花: 94
- 帖子: 2093
- 在线: 708.9小时
- 虫号: 2366686
- 注册: 2013-03-21
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2014-06-24 09:37:39
liqizuiyang
木虫 (著名写手)
- 应助: 59 (初中生)
- 金币: 6859.5
- 散金: 261
- 红花: 94
- 帖子: 2093
- 在线: 708.9小时
- 虫号: 2366686
- 注册: 2013-03-21
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
小韧1: 金币+10, ★★★很有帮助, 谢谢 2014-06-24 21:47:23
感谢参与，应助指数 +1
小韧1: 金币+10, ★★★很有帮助, 谢谢 2014-06-24 21:47:23
 不是这样写。如果要同时静态链接多个库，应该类似这样写： -Wl,--start-group $(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_sequential.a \ $(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group。 这是为另外的程序写的，-Wl,--start-group -Wl,--end-group中间放静态链接库的绝对路径和全名，没有"-"。 |
10楼2014-06-24 19:35:44
小韧1
木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 2069.8
- 散金: 150
- 红花: 1
- 帖子: 580
- 在线: 330.3小时
- 虫号: 1113276
- 注册: 2010-10-03
- 性别: GG
- 专业: 功能陶瓷
11楼2014-06-24 21:44:54
2楼2014-06-23 23:49:20
3楼2014-06-23 23:51:04
小韧1
木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 2069.8
- 散金: 150
- 红花: 1
- 帖子: 580
- 在线: 330.3小时
- 虫号: 1113276
- 注册: 2010-10-03
- 性别: GG
- 专业: 功能陶瓷
|
谢谢，我把/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32下的文件贴出来，如下：/thomas@thomas-ThinkPad-Edge-E430:/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32$ ls libmkl_avx2.so libmkl_intel.so libmkl_vml_avx2.so libmkl_avx.so libmkl_intel_thread.a libmkl_vml_avx.so libmkl_blas95.a libmkl_intel_thread.so libmkl_vml_cmpt.so libmkl_compat.a libmkl_lapack95.a libmkl_vml_ia.so libmkl_core.a libmkl_p4m3.so libmkl_vml_p4m2.so libmkl_core.so libmkl_p4m.so libmkl_vml_p4m3.so libmkl_gf.a libmkl_p4p.so libmkl_vml_p4m.so libmkl_gf.so libmkl_p4.so libmkl_vml_p4p.so libmkl_gnu_thread.a libmkl_rt.so libmkl_vml_p4.so libmkl_gnu_thread.so libmkl_sequential.a locale libmkl_intel.a libmkl_sequential.so |
5楼2014-06-24 09:52:03
小韧1
木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 2069.8
- 散金: 150
- 红花: 1
- 帖子: 580
- 在线: 330.3小时
- 虫号: 1113276
- 注册: 2010-10-03
- 性别: GG
- 专业: 功能陶瓷
6楼2014-06-24 10:02:42
小韧1
木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 2069.8
- 散金: 150
- 红花: 1
- 帖子: 580
- 在线: 330.3小时
- 虫号: 1113276
- 注册: 2010-10-03
- 性别: GG
- 专业: 功能陶瓷
|
我修改了makefile文件，把 -libmkl_intel -libmkl_intel_thread -libmkl_core分别改成-lmkl_intel -lmkl_intel_thread -lmkl_core，然后保存退出。make。没有出现ld:cannot find之类的报错了。但是随后又有了新的报错： libmkl_intel_thread.so: undefined reference to '...'一堆的undefined reference to.具体报错如下： /opt/intel/composer_xe_2013_sp1.3.174/bin/ia32/ifort -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 mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.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 constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.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 dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.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_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o -L/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32 -lmkl_intel -lmkl_intel_thread -lmkl_core /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_ok_to_fork' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_single' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_ordered' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_get_thread_num' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_barrier' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_get_num_threads' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_get_num_procs' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_init_4u' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_dispatch_next_4' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_reduce_nowait' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_critical' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_cmplx8_add' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_float4_add' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_serialized_parallel' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_critical' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `ompc_set_nested' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_get_nested' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_dispatch_fini_4' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_float8_max' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_in_parallel' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_push_num_threads' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_fixed4_add' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_reduce_nowait' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `omp_get_max_threads' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_init_4' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_serialized_parallel' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_flush' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_single' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_float8_add' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_atomic_float4_max' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_master' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_dispatch_init_4' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_global_thread_num' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_end_ordered' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_fork_call' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_for_static_fini' /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32/libmkl_intel_thread.so: undefined reference to `__kmpc_master' 金币不是问题，不够再加。 Anyway，谢谢你！ |
7楼2014-06-24 10:19:52
小韧1
木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 2069.8
- 散金: 150
- 红花: 1
- 帖子: 580
- 在线: 330.3小时
- 虫号: 1113276
- 注册: 2010-10-03
- 性别: GG
- 专业: 功能陶瓷
|
我理解了，我在makefiel文件里采用的是动态链接，所以要把libmkl改成lmkl,这是这样做的原因。谢谢！ 我又尝试了一下静态链接，把-L去掉，加上.a文件格式，修改为BLAS=/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32 -libmkl_intel.a -libmkl_intel_thread.a -libmkl_core.a 保存退出。make。报错：ld: cannot find /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/ia32:File format not recognized,还有三个ld:cannot find -libmkl_intel.a -libmkl_intel_thread.a -libmkl_core.a文件。 |
8楼2014-06-24 11:10:25
9楼2014-06-24 18:43:49
