[交流] 【求助】安装VASP，找不到数学库中的一些文件

/opt/intel/mkl/10.2.2.025/lib/32/libmkl_lapack.so: undefined reference to `mkl_pds_blkslv_unsym_pardiso'
/opt/intel/mkl/10.2.2.025/lib/32/libmkl_lapack.so: undefined reference to `mkl_lapack_cgbtrf'
/opt/intel/mkl/10.2.2.025/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_lu_3d_dn'
/opt/intel/mkl/10.2.2.025/lib/32/libmkl_lapack.so: undefined reference to `mkl_pds_blkldl_omp_pardiso'
/opt/intel/mkl/10.2.2.025/lib/32/libmkl_lapack.so: undefined reference to `mkl_pds_sp_blklu_unsym_omp_pardiso'
collect2: ld returned 1 exit status
make: *** [vasp] Error 1

#-----------------------------------------------------------------------
# Atlas based libraries
#ATLASHOME= /usr/lib/blas/threaded-atlas
#BLAS=   -L/usr/lib/blas/atlas -lblas
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas
# use specific libraries (default library path points to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a
# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_p4  -lpthread
# 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 -lblas
# use the mkl Intel lapack
LAPACK= -lmkl_lapack
#LAPACK= -L/usr/lib/lapack/atlas -llapack
#-----------------------------------------------------------------------

Originally posted by gavinliu7390 at 2009-12-17 20:24:
编译5.2吧,  非常好编!

Originally posted by TIGERYZZ at 2009-12-17 18:41:
对于mkl10，根据官方的建议，你可以采用如下设置试一下：
BLAS= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lmkl_sequential -lmkl_core -lpthread  
LAPACK=-L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_ ...

# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lpthread -lmkl_sequential -lmkl_core
# use the mkl Intel lapack
LAPACK= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lmkl_lapack -lmkl_sequential -lmkl_core

makefile.linux_gfortran:333: warning: overriding commands for target `xcgrad.o' makefile.linux_gfortran:280: warning: ignoring old commands for target `xcgrad.o'
rm -f vasp
gfortran -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 aedens.o    fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lmkl_lapack -lmkl_sequential -lmkl_core -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lpthread -lmkl_sequential -lmkl_core

Originally posted by gleerat at 2009-12-17 19:05:

按照你的提示，我修改了数学库部分：[code]# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/opt/intel/mkl/10.2.2.025/lib/32 -lmkl_intel -lpthread -lmkl_sequential -lmkl_core
# use th ...