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【求助】vasp编译问题 BLAS 已有6人参与
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我用的是ifort and intel mkl，32位单机 makefile里面的BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread是什么意思呀 在这个目录理没有-lmkl_p4 -lpthread 编译出现如下错误 请高手赐教 rm -f vasp 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 setex.o radial.o pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o symlib.o lattlib.o random.o 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 fftw3d.o fft3dlib.o /usr/local/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread radial.o: In function `radial_mp_aug_setq_': radial.f90:(.text+0xbdfd): undefined reference to `dgetrf_' radial.f90:(.text+0xbe2c): undefined reference to `dgetrs_' nonl.o: In function `nonl_mp_vnlac0_.': nonlr.f90:(.text+0x2442): undefined reference to `dgemm_' nonlr.o: In function `nonlr_mp_racc0_.': nonlr.f90:(.text+0x2a02): undefined reference to `dgemv_' nonlr.f90:(.text+0x2a59): undefined reference to `dgemv_' nonlr.o: In function `nonlr_mp_rpromu_.': ......... dfast.o: In function `dfast_mp_orthon_': dfast.f90:(.text+0x78a): undefined reference to `zgemv_' dfast.f90:(.text+0x835): undefined reference to `zgemv_' dfast.f90:(.text+0x8de): undefined reference to `zgemm_' dfast.f90:(.text+0x99c): undefined reference to `zgemm_' ............ dfast.o:dfast.f90:(.text+0x30cf): more undefined references to `zgemm_' follow choleski2.o: In function `choleski_mp_orthch_': choleski2.f90:(.text+0x87e): undefined reference to `zpotrf_' choleski2.f90:(.text+0x8b7): undefined reference to `ztrtri_' LDApU.o: In function `ldaplusu_module_mp_ldaplusu_printocc_': LDApU.f90:(.text+0xb215): undefined reference to `zheev_' wavpre.o: In function `mwavpre_mp_wavpre_': wavpre.f90:(.text+0x170b): undefined reference to `zdotc_' wavpre.f90:(.text+0x1740): undefined reference to `zdotc_' wavpre.f90:(.text+0x4784): undefined reference to `zgemm_' wavpre.f90:(.text+0x48d9): undefined reference to `zheev_' wavpre.f90:(.text+0x4b19): undefined reference to `zgemm_' wavpre.f90:(.text+0x4c9d): undefined reference to `zgemm_' wavpre.f90:(.text+0x6f18): undefined reference to `zdotc_' wavpre.f90:(.text+0x6f68): undefined reference to `zdotc_' wavpre_noio.o: In function `mwavpre_noio_mp_wavpre_noio_': wavpre_noio.f90:(.text+0x4805): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x4aa2): undefined reference to `zheevx_' wavpre_noio.f90:(.text+0x4db7): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x4f41): undefined reference to `zgemm_' wavpre_noio.f90:(.text+0x6440): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x64a4): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x8fe3): undefined reference to `zdotc_' wavpre_noio.f90:(.text+0x9096): undefined reference to `zdotc_' broyden.o: In function `broyden_mp_broyd_.': broyden.f90:(.text+0x3e05): undefined reference to `dgegv_' dynbr.o: In function `brzero_.': dynbr.f90:(.text+0x2539): undefined reference to `dgegv_' rmm-diis.o: In function `rmm_diis_mp_eddrmm_': rmm-diis.f90:(.text+0x4428): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x4564): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x4664): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x48f7): undefined reference to `zhegv_' rmm-diis.f90:(.text+0x5454): undefined reference to `zgemv_' rmm-diis.f90:(.text+0x5669): undefined reference to `zgemv_' subrot.o: In function `subrot_mp_eddiag_': subrot.f90:(.text+0x1626): undefined reference to `zhegv_' subrot.f90:(.text+0x17ab): undefined reference to `zheevx_' optreal.o: In function `optreal_': optreal.f90:(.text+0x1092): undefined reference to `dgetrf_' optreal.f90:(.text+0x10ca): undefined reference to `dgetrs_' optreal.o: In function `optreal_new_': optreal.f90:(.text+0x4111): undefined reference to `dgetrf_' optreal.f90:(.text+0x4149): undefined reference to `dgetrs_' davidson.o: In function `david_mp_eddav_': davidson.f90:(.text+0x3732): undefined reference to `zhegv_' davidson.f90:(.text+0x3b1d): undefined reference to `zgemm_' davidson.f90:(.text+0x3bea): undefined reference to `zgemm_' davidson.f90:(.text+0x51c2): undefined reference to `zgemm_' davidson.f90:(.text+0x5278): undefined reference to `zgemm_' davidson.f90:(.text+0x5f9a): undefined reference to `zheevx_' optics.o: In function `nabij_soft_.': optics.f90:(.text+0x2ebe): undefined reference to `zgemm_' finite_diff.o: In function `finite_differences_mp_finite_diff_': finite_diff.f90:(.text+0x3a56): undefined reference to `dsyev_' ../vasp.4.lib/linpack_double.o: In function `zgefa_': linpack_double.f:(.text+0x9a): undefined reference to `izamax_' linpack_double.f:(.text+0x51c): undefined reference to `zscal_' linpack_double.f:(.text+0x78e): undefined reference to `zaxpy_' ../vasp.4.lib/linpack_double.o: In function `zgeco_': linpack_double.f:(.text+0x977): undefined reference to `dzasum_' linpack_double.f:(.text+0x4535): undefined reference to `zswap_' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_ft_nn_nd' ........... [ Last edited by bird007 on 2010-4-18 at 19:44 ] |
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bird007
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我的 ifort安装在/opt/intel/Compiler/11.1/069/bin/ia32 mkl安装在/opt/intel/mkl/10.2.4.032/lib/32 我的makefile如下 : 不知道有没有问题，望高手赐教！ .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=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 -xW -tpp7 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/mkl/lib/32 -lmkl_p4 -lguide -lpthread # even faster Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html #BLAS= -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lpthread -lmkl_core -lmkl_intel_thread -lmkl_sequential BLAS=-L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread #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 #LAPACK=-lmkl_lapack LAPACK= -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_sequential -lmkl_core -lpthread # 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 /usr/local/lib/libfftw3.a |
12楼2010-04-18 20:56:26
bird007
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.......... /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_blas_zaxpy' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_c2c_1d_omp' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_r2c_1d_omp' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_d_ft_nn_dd' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_inv_ft_nn_nd' /opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_lu_3d_dn' [ Last edited by bird007 on 2010-4-18 at 19:45 ] |
2楼2010-04-18 17:06:39
3楼2010-04-18 19:15:26
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4楼2010-04-18 19:17:50