My Community

I try to compile vasp on hitachi sr8000. Though compiling process seems right, the link process fails due to some error:
--------
mpif90 -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 fftmpi.o fftmpi_map.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/usr/lib/ -lblas_sc -lblacsC_sc
ld: 1012 error : Undefined symbol: .TIMING
ld: 1012 error : Undefined symbol: .RDATAB
ld: 1012 error : Undefined symbol: .VTIME
ld: 1012 error : Undefined symbol: .WFORCE
ld: 1012 error : Undefined symbol: .REOPEN
ld: 1012 error : Undefined symbol: .NITEMS
ld: 1012 error : Undefined symbol: .LENGTH
ld: 1012 error : Undefined symbol: .ERRF
ld: 1012 error : Undefined symbol: .ERRFC
ld: 1012 error : Undefined symbol: .STRIP
ld: 1012 error : Undefined symbol: .LOWER
ld: 1012 error : Undefined symbol: .UPPER
ld: 1012 error : Undefined symbol: .SUBWRD
ld: 1012 error : Undefined symbol: .CHKINT
ld: 1012 error : Undefined symbol: .CLEAN
ld: 1012 error : Undefined symbol: .NXTFRU
*** Error code 255

Stop.
-------------
I wonder if any other library still required.


////////////////////////////
used makefile is as:
vasp:
------------
.SUFFIXES: .inc .f .F
SUFFIX=.f

FC=f90
# fortran linker
FCL=$(FC)

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

CPP = $(CPP_) -DHOST=\"SR11k\" \
-DNGXhalf -DCACHE_SIZE=5001 \
-Duse_collective

FFLAGS = -free
OFLAG=-O3 -noparallel
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG =
INLINE = $(OFLAG)

BLAS=-L/usr/lib/ -lblas_sc -lblacsC_sc
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
# MPI section, uncomment the following lines
FC=mpif90
FCL=$(FC)

CPP = $(CPP_) -DMPI -DHOST=\"SR11k\" \
-DNGZhalf -DCACHE_SIZE=5001 \
-Duse_collective

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

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o
#FFT3D = fft3dfurth.o fft3dlib.o

# fftw.3.0 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0/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 setex.o radial.o \
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
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

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
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 *.f *.o *.L ; 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.inc 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
#-----------------------------------------------------------------------
#
# efc 7.1 seems to be reasonably buggy

fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

fftmpi.o : fftmpi.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

symlib.o : symlib.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

symmetry.o : symmetry.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

broyden.o : broyden.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

us.o : us.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) $(FFLAGS) -O0 -c $*$(SUFFIX)

LDApU.o : LDApU.F
$(CPP)
$(FC) $(FFLAGS) -O -c $*$(SUFFIX)
-----------------

makefile of vasp.4.lib
---------------------------
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for IBM RS6000
#-----------------------------------------------------------------------

# C-preprocessor
CPP = /usr/bin/cpp -P -C $*.F >$*.f
FC=f90

CFLAGS = -O
FFLAGS = -Oss -noparallel -i,L
FREE = -free

DOBJ = preclib.o timing.o derrf.o dclock.o diolib.o dlexlib.o drdatab.o

#-----------------------------------------------------------------------
# general rules
#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o
-rm libdmy.a
ar vq libdmy.a $(DOBJ)

# files which do not require autodouble
lapack_double.o: lapack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
lapack_single.o: lapack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
linpack_double.o: linpack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f
linpack_single.o: linpack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f


.c.o:
$(CC) $(CFLAGS) -c $*.c
.F.o:
$(CPP)
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
.F.f:
$(CPP)
.f.o:
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
-------------------

Is anybody can tell me what's wrong with the link process?

By modified the vasp.4.lib makefile as -----------------------------------------------------------------------
# C-preprocessor
CPP = /usr/bin/cpp -P -C $*.F >$*.f
FC=f90
CFLAGS = -O -noparallel
FFLAGS = -O -noparallel
FREE = -free
DOBJ = preclib.o timing.o timing.fujitsu.o derrf.o dclock.o diolib.o dlexlib.o drdatab.o errf.o
.....
-----------------------------------------------------------------------
the link errors reduce to only one:
ld: 1012 error : Undefined symbol: .VTIME
*** Error code 255
---------------
But when I try to include fujitsu.o to define the function VTIME, another undefined function CLOCKV involved and I cannot find its dependent relation anymore. I also try other VTIME functions (sclock_t3d.o _nec.o _cray.o) and more other undefined functions involve and dependent relation cannot be traced.

Anybody has similar experience to solve this problem?

I had some problems that I thought were caused by incorrect timing routines. That turned out to not be the case, but in any case I wrote timing routines in standard Fortran 95. You can fetch them at

http://www.fyslab.hut.fi/~job/timing_f95.f90

Note that they are unofficial.