vasp compilation error on P4

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sushil448
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vasp compilation error on P4

#1 Post by sushil448 » Fri Jun 23, 2006 3:27 am

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
Last edited by sushil448 on Fri Jun 23, 2006 3:27 am, edited 1 time in total.

tjf
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vasp compilation error on P4

#2 Post by tjf » Fri Jun 23, 2006 12:31 pm

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).
Last edited by tjf on Fri Jun 23, 2006 12:31 pm, edited 1 time in total.

sushil448
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vasp compilation error on P4

#3 Post by sushil448 » Fri Jun 23, 2006 9:04 pm

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
Last edited by sushil448 on Fri Jun 23, 2006 9:04 pm, edited 1 time in total.

tjf
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vasp compilation error on P4

#4 Post by tjf » Sat Jun 24, 2006 12:44 am

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.
Last edited by tjf on Sat Jun 24, 2006 12:44 am, edited 1 time in total.

job
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vasp compilation error on P4

#5 Post by job » Mon Jun 26, 2006 10:23 am

You probably need to add the directory where mkl is installed to $LD_LIBRARY_PATH. Or link statically.
Last edited by job on Mon Jun 26, 2006 10:23 am, edited 1 time in total.

sushil448
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vasp compilation error on P4

#6 Post by sushil448 » Tue Jun 27, 2006 4:10 am

I fixed the error, uninstalling the older version of the compiler 9.0 and then installing the newer version 9.1.032.
CHEERS!!!!
Last edited by sushil448 on Tue Jun 27, 2006 4:10 am, edited 1 time in total.

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