vasp compilation error on P4

[sushil448]

Hi,
While compiling vasp in P4 machine with intel fortran compiler 9.0, intel mkl 8.0.2 and Redhat linux enterprize 3.0, I got the following error. I have used the makefile : makefile.linux_ifc_P4 and tried both fftw and the standard fft library that comes with VASP, but got the same error message. couldnot figure out what kind of problem is this?
Need Help!!!!!!!!!!!

rm -f vasp
ifc -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 ../vasp.4.lib/lapack_double.o -L/opt/intel/mkl/8.0.2/lib/32 -lmkl_p4 -lguide -lpthread
ifc: warning: The Intel Fortran driver is now named ifort. You can suppress this message with '-quiet'
lattlib.o(.text+0x4c0a): In function `latord_.':
: undefined reference to `vmlsRound4'
cl_shift.o(.text+0x52fe): In function `cl_mp_setaug_cl_':
: undefined reference to `vmldExp2'
cl_shift.o(.text+0x5dfc): In function `cl_mp_augtoq_.':
: undefined reference to `vmldExp2'
cl_shift.o(.text+0x6885): In function `cl_shift_pw_':
: undefined reference to `vmldExp2'
elf.o(.text+0x2b9e): In function `elfcal_.':
: undefined reference to `vmldPow2Mask'
fft3dlib.o(.text+0x412c): In function `ftrigc_':
: undefined reference to `vmldSinCos2'
fft3dlib.o(.text+0x425b): In function `ftrigr_':
: undefined reference to `vmldSinCos2'
fft3dlib.o(.text+0x43df): In function `ftrigr_':
: undefined reference to `vmldSinCos2'
make: *** [vasp] Error 1

[tjf]

You need to edit flags so they're appropriate for your system. I recall this type of error was relatively common for ifort 8, but I thought that they'd been fixed up pretty well for 9. -lsvml may be a flag to consider, but make sure you're not compiling for the wrong instruction set first (-x/-ax options).

[sushil448]

Thank you tjf!
Using -lsvml in the BLAS= line, I could compile vasp successfully. But, while I try to run vasp, I am getting the error message

[root@localhost vasp.4.6]# /root/vasp/src/vasp.4.6/vasp
/root/vasp/src/vasp.4.6/vasp: error while loading shared libraries: libmkl_p4.so: cannot open shared object file: No such file or directory

The mkl library seems to be properly installed.
Any idea how to make it run properly? Thanks.
My Makefile (truncated the lower parts)

.SUFFIXES: .inc .f .f90 .F

SUFFIX=.f90

FC=ifc
FCL=$(FC)

CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
-DRPROMU_DGEMV -DRACCMU_DGEMV
FFLAGS = -FR -lowercase -assume byterecl
OFLAG=-O3 -xW -tpp7
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =

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

BLAS=-L/opt/intel/mkl/8.0.2/lib/32 -lmkl_p4 -lguide -lsvml
LAPACK= ../vasp.4.lib/lapack_double.o

LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)


LINK =


FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fftw3d.o fft3dlib.o /usr/local/lib/libfftw3.a



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=


BASIC= symmetry.o symlib.o lattlib.o random.o

[tjf]

Well, that seems at a casual reading to be OK. Try to see if an ldd /root/vasp/src/vasp.4.6/vasp gives you any more information. (Why on Earth are you taking the name of root in vain??) Try hacking up a little code calling something in the MKL to test the build.

[job]

You probably need to add the directory where mkl is installed to $LD_LIBRARY_PATH. Or link statically.

[sushil448]

I fixed the error, uninstalling the older version of the compiler 9.0 and then installing the newer version 9.1.032.
CHEERS!!!!