vasp 5.2.11 compile problem (fftmpiw.f90 error)

[pro_junjie]

Dear all,

I'm trying to compile vasp 5.2.11.
system:
- CentoOS 5.2
- Intel Fortran and C/C++ compilers 11.1
- Intel Math Kernel Libraries 10.2.6.038
- OpenMPI 1.4.2, icc compiled
- Vasp 5.2.11

Now, I have a problem
error message:
fftmpiw.f90(464): error #6460: This is not a field name that is defined in the encompassing structure. [NODE_ME]
IF (GRID%COMM%NODE_ME==1) THEN
-----------------------------^
compilation aborted for fftmpiw.f90 (code 1)
make: *** [fftmpiw.o] Error 1


the main content of my makefile:

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

# 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)



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

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 = -I/opt/mathlibs/fftw/3.2.2/include -FR -lowercase -i_dynamic
FFLAGS_F77= -i_dynamic

#-----------------------------------------------------------------------
# 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=-O3 -ip -ftz

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)



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

# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
MKLINCLUDE=/opt/intel/Compiler/11.1/073/mkl/include
MKLPATH=/opt/intel/Compiler/11.1/073/mkl/lib/em64t
BLAS=-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/em64t/lp64 -lmkl_blas95_lp64 -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread
LAPACK=-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/em64t/lp64 -lmkl_lapack95_lp64 -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread

# 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/mathlibs/fftw/3.2.2/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=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)
# 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
#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=${MKLPATH}/libmkl_scalapack_lp64.a ${MKLPATH}/libmkl_solver_lp64_sequential.a -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a ${MKLPATH}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpthread


#-----------------------------------------------------------------------
# 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 = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/mathlibs/fftw/3.2.2/lib/libfftw3.a

# 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/mathlibs/fftw/3.2.2/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 xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.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 \

$(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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o mlwf.o subrot.o subrot_scf.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.o acfdt.o chi.o sydmat.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 -O1 -prefetch- -unroll0 -vec_report3 -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)
fftmpi.o : fftmpi.F
$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX)
fftmpi_map.o : fftmpi_map.F
$(FC) $(FFLAGS) $(OFLAG2) $(INCS) -c $*$(SUFFIX)

How can I resolve this problem? It has confused me for several days.

Any suggestions will be appreciated!!

[admin]

you chose the wrong precompiler flags: in order to compile a paralle version of vasp, please
1) (to make sure that there are absolutely no remnants form a serial compilation) either
-- compile in a separate directory
-- or 'make clean' before you compile
2) un-comment the appropriate CPP flags: for a parallel executable, using the appropriate FFT3D routines, the -DMPI flag has to be set, also -DNGZhalf has to be used instead of -DNGXhalf. If -DMPI is not set, the initialization of all related parameters is not done.
please simply change the # for the CPP lines in the serial and parallel parts of the makefile

[pro_junjie]

Dear admin,
Thanks a lot for your suggestions! I have compiled vasp 5.2 on my workstation.
Now, I'm trying to compile it on our cluster. The serial compilation is successful.
But the paralle compilation can not begin with a error as following:

./preprocess <base.F | /usr/bin/cpp -P -C -traditional >base.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV
mpif90 -FR -lowercase -assume byterecl -O2 -ip -ftz -c base.f90
mpif90: error while loading shared libraries: libopen-pal.so.0: cannot open shared object file: No such file or directory
make: *** [base.o] Error 127

This is compiled in a separate directory.

the mpirun of the cluster is
/opt/sgi/mpt/mpt-1.23/bin/mpirun

What can I do now?

Thanks a lot for you kindly help.

[admin]

this message indicates that the libopen-pal.so.0 is
-- either not installed
-- or installed in a directory which is not included in the LD_LIBRARY_PATH defined for your environment on the cluster account.
the library is one of the libraries needed for OpenMPI.
please try to find out in which directory it is installed (eg by using the 'find' command).
If you can localize the file, please include that directory in your LD_LIBRARY_PATH. If it is not installed at all, please ask your sys admin to do so.

[pro_junjie]

Dear admin,

Thanks a lot for your rapid reply!
I have installed openmpi in my own directory and include it in my LD_LIBRARY_PATH. Then the compilation can be carried out.
However, at the end of the compilation, a warning and an error occur as follozing:

/opt/intel/Compiler/11.1/069/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgerv2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Comm_split'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_gridinfo_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_gridinfo__'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgebr2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ztrsd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgesd2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_freebuff_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_SCALAPACK_INT'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgamx2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgebr2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgamx2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Comm_size'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgebs2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Send'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgsum2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Type_vector'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgsum2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_COMM_WORLD'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgsum2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `strrv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_pinfo'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `strbs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgebs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Comm_free'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgebr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ctrbs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ctrrv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_abort'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigerv2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ctrbr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgebs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigamn2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_barrier_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_gridmap_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_gridinfo'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dwalltime00_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_setup_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igsum2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgamx2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ztrrv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_gridmap'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgamn2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igebs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Type_commit'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdsendrecv'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Bcast'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_exit_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_pnum'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ctrsd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_get_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigebs2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigebr2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_gridinit_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgerv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgamx2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgsum2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igebr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_abort_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Reduce'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgerv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igesd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgesd2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_barrier'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_get'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgamx2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgerv2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `strbr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ztrbr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgebs2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igamn2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgamx2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgebs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgamn2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgamx2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_gridexit'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cblacs_gridinit'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igamx2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dcputime00_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgebr2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_DOUBLE_INT'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgebr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dtrsd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dtrrv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Comm_compare'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Irecv'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Iprobe'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgesd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dtrbr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Recv'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgerv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Comm_rank'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Isend'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgerv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_gridexit_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgesd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgsum2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_ANY_SOURCE'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cdgamx2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_pnum_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgsum2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigesd2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Ccgesd2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgerv2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgebr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dtrbs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `strsd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgesd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgebs2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Cigsum2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgebr2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgsum2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Allreduce'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_COMM_NULL'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `blacs_pinfo_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `igerv2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `ztrbs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_MAXLOC'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_DOUBLE'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Csgerv2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgesd2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Wait'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `sgsum2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `dgesd2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `zgebr2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `cgebs2d_'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_SIMILAR'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `Czgebs2d'
/opt/intel/mkl/lib/intel64//libmkl_scalapack_lp64.so: undefined reference to `MKL_Type_free'
make: *** [vasp] Error 1

I'm looking forward to hearing from you.

Best regards

junjie