vasp 4.6 linking error

Message

dwan · #1 Post by **dwan** » Wed Sep 12, 2007 8:27 am

No errors occured while compiling, but cannot get the executable file
Makefile used is given below:
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)
... ...
... ...
# 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
BLAS=-L/home/common/intel/cmkl/9.0/lib/32 -lmkl_ia32 -lguide -lpthread

# 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= -L/home/common/intel/cmkl/9.0/lib/32 -lmkl_lapack

#============================================
and here comes the errorlog:

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 aedens.o fftw3d.o fft3dlib.o /home/common/fftw-3.1.2/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/home/common/intel/cmkl/9.0/lib/32 -lmkl_lapack -L/home/common/intel/cmkl/9.0/lib/32 -lmkl_ia32 -lguide -lpthread
lattlib.o(.text+0x4a46): In function

$latord_.': : undefined reference to$ vmldRound2'
lattlib.o(.text+0x4aaf): In function

$latord_.': : undefined reference to$ vmlsRound4'
lattlib.o(.text+0x4af3): In function

$latord_.': : undefined reference to$ vmldRound2'
cl_shift.o(.text+0x5098): In function

$cl_mp_setaug_cl_': : undefined reference to$ vmldExp2'
cl_shift.o(.text+0x511f): In function

$cl_mp_setaug_cl_': : undefined reference to$ vmldExp2'
cl_shift.o(.text+0x5199): In function

$cl_mp_setaug_cl_': : undefined reference to$ vmldExp2'
cl_shift.o(.text+0x5b46): In function

$cl_mp_augtoq_.': : undefined reference to$ vmldExp2'
cl_shift.o(.text+0x5bcc): In function

$cl_mp_augtoq_.': : undefined reference to$ vmldExp2'
cl_shift.o(.text+0x5c43): more undefined references to

$vmldExp2' follow elf.o(.text+0x28bf): In function$ elfcal_.':
: undefined reference to

$vmldPow2' elf.o(.text+0x2a1f): In function$ elfcal_.':
: undefined reference to

$vmldPow2Mask' elf.o(.text+0x2b61): In function$ elfcal_.':
: undefined reference to

$vmldPow2' paw.o(.text+0x654a): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x656e): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x6585): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x659c): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x6be3): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x6c07): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x6c1e): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x6c35): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x722c): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x7243): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x8dd9): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x8e0e): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x8e25): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x8e3c): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x8f23): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x8f3a): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x8f5a): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x8f71): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x9509): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x9520): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x9af5): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x9b19): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldCos2' paw.o(.text+0x9b30): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' paw.o(.text+0x9b47): In function$ paw_mp_augsym_noncol_':
: undefined reference to

$vmldSin2' fft3dlib.o(.text+0x3e5c): In function$ ftrigc_':
: undefined reference to

$vmldSinCos2' fft3dlib.o(.text+0x3ec4): In function$ ftrigc_':
: undefined reference to

$vmldCos2' fft3dlib.o(.text+0x3ed5): In function$ ftrigc_':
: undefined reference to

$vmldSin2' fft3dlib.o(.text+0x3fa4): In function$ ftrigr_':
: undefined reference to

$vmldSinCos2' fft3dlib.o(.text+0x4026): In function$ ftrigr_':
: undefined reference to

$vmldCos2' fft3dlib.o(.text+0x4037): In function$ ftrigr_':
: undefined reference to

$vmldSin2' fft3dlib.o(.text+0x4130): In function$ ftrigr_':
: undefined reference to

$vmldSinCos2' fft3dlib.o(.text+0x4205): In function$ ftrigr_':
: undefined reference to

$vmldCos2' fft3dlib.o(.text+0x4216): In function$ ftrigr_':
: undefined reference to `vmldSin2'
make: *** [vasp] Error 1

Please help me, thanks.

#2 Post by **admin** » Wed Sep 12, 2007 12:11 pm

this has been discussed in the forum before: the missing routines are part of the svml library which has to be loaded explicitely for some releases of ifort/mkl: Please check if the libsvml is properly installed on your system and either
-- include the libsvml in the BLAS or
-- link it explicitely (LINK = -L /home/common/intel/cmkl/9.0/lib/32 -lsvml)