VASP 4.6 compile

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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ezaztaw
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VASP 4.6 compile

#1 Post by ezaztaw » Tue Jan 26, 2010 6:02 am

Hi

I am trying to complile VASP 4.6 in an SGI Altrix with the following code. If someone can show me what is the problem, that will be great.

Thanks

Tawhid


Code: Select all

.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for P4 systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3, libc 6 <-> glibc 2.X)
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# Mind that some Linux distributions (Suse 6.1) have a bug in
# libm causing small errors in the error-function (total energy
# is therefore wrong by about 1meV/atom). The recommended
# solution is to update libc.
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
#   retrieve the lapackage from ftp.netlib.org
#   and compile the blas routines (BLAS/SRC directory)
#   please use g77 or f77 for the compilation. When I tried to
#   use pgf77 or pgf90 for BLAS, VASP hang up when calling
#   ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#   for a list of optimized BLAS try
#     http://www.kachinatech.com/~hjjou/scilib/opt_blas.html
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
#     http://developer.intel.com/software/products/mkl/
#   this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
#     http://math-atlas.sourceforge.net/
#   you certainly need atlas on the Athlon, since the  mkl
#   routines are not optimal on the Athlon.
#   If you want to use atlas based BLAS, check the lines around LIB=
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f
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)

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf             charge density   reduced in X direction
# wNGXhalf            gamma point only reduced in X direction
# avoidalloc          avoid ALLOCATE if possible
# IFC                 work around some IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000 P4
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (usually  faster)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (faster on P4)
#-----------------------------------------------------------------------

CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
          -Dkind8 -DNGZhalf -DNGXhalf -DMPI -DPGF90 -Davoidalloc \
          -DRPROMU_DGEMV  -DRACCMU_DGEMV -DscaLAPACK

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -xW   SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp7 P4 optimization
# -prefetch
#-----------------------------------------------------------------------

OFLAG=-O2

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


#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# on P4, VASP works fastest with Intels mkl performance library
# so that's what I recommend
#-----------------------------------------------------------------------

# Atlas based libraries
#ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/
#BLAS=   -L$(ATLASHOME)  -lf77blas -latlas

# use specific libraries (default library path points to other libraries)
#BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a

# use the mkl Intel libraries for p4 (www.intel.com)
BLAS= -L/usr/local/intel/mkl70/mkl70/lib/64 -lmkl_itp -lguide -lpthread
#-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread

# LAPACK, simplest use vasp.4.lib/lapack_double
LAPACK= -L/usr/local/intel/mkl70/mkl70/lib/64  -lmkl_lapack -lmkl_itp -lguide -lpthread

# use atlas optimized part of lapack
#LAPACK= ../vasp.4.lib/lapack_atlas.o  -llapack -lcblas

# use the mkl Intel lapack

#-----------------------------------------------------------------------
SCALAPACK = -lsdsm -lscs



LIB  =  \
        -L ${MKL_HOME}/lib/64 -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64 -Wl,-Bstatic -Wl,--start-group -L ${MKL_HOME}/lib/64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lguide -lpthread -lmpi

# options for linking (none required)
LINK    =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.5 can use FFTW (http://www.fftw.org)
# since the FFTW is very slow for radices 2^n the fft3dlib is used
# in these cases
# if you use fftw3d you need to insert -lfftw in the LIB line as well
# please do not send us any querries reltated to FFTW (no support)
# if it fails use fft3dlib
#-----------------------------------------------------------------------

FFT3D   = fft3dfurth.o fft3dlib.o
#FFT3D   = fftw3d+furth.o fft3dlib.o


#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__).  The pgf90
# compiler however appends only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X are stable
# mpich.1.2.1 was configured with
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
# -f90="pgf90 -Mx,119,0x200000" \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
#  ./configure  -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \
# --with-f77flags=-O --without-romio
#
# lam was generally faster and we found an average communication
# band with of roughly 160 MBit/s (full duplex)
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above,  you can use the following line
#-----------------------------------------------------------------------

#FC=mpif77
#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)
#-----------------------------------------------------------------------

#CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
#     -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
#     -DRPROMU_DGEMV  -DRACCMU_DGEMV -DMPI_BLOCK=1000

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------

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=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

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

# FFT: only option  fftmpi.o with fft3dlib of Juergen Furthmueller

FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o

#-----------------------------------------------------------------------
# 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 aedens.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
        rm -f vasp
        $(FCL) -o vasp $(LINK) main.o linpack_double.o  $(SOURCE)   $(FFT3D) $(LIB) -L./ -ldmy
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
#-----------------------------------------------------------------------

# -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)
        $(F77) -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0 -e95 -vec_report3 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
        $(CPP)
        $(F77) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
        $(CPP)
        $(F77) -FR -lowercase -O0 -c $*$(SUFFIX)
                                                    




















ifort -FR -lowercase -O1 -tpp7 -xW -prefetch- -prev_div -unroll0 -e95 -vec_report3 -c fft3dlib.f90
ifort: command line remark #10148: option '-tp' not supported
ifort: command line warning #10006: ignoring unknown option '-xW'
ifort: command line warning #10156: ignoring option '-p'; no argument required
ifort: command line warning #10156: ignoring option '-v'; no argument required
./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main.f90 -DHOST=\"LinuxIFC\" -Dkind8 -DNGZhalf -DNGXhalf -DMPI -DPGF90 -Davoidalloc -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK
ifort -FR -lowercase -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o linpack_double.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 fftmpi.o fftmpi_map.o fft3dlib.o -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_scalapack_lp64 -lmkl_blacs_sgimpt_lp64 -Wl,-Bstatic -Wl,--start-group -L /usr/local/intel/mkl/10.0.3.020/lib/64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lguide -lpthread -lmpi -L./ -ldmy
main.o: In function MAIN_:ma.f90:(.0x302):undefedreferencetiming_'
main.f90:(.text+0xb2a2): undefined reference to rdatabma.f90:(.0x75682):undefedreferencerdatab_'
main.f90:(.text+0x76102): undefined reference to rdatabma.f90:(.0x79c02):undefedreferencevtime_'
main.f90:(.text+0x7c472): undefined reference to vtimema.f90:(.0x7d642):undefedreferencevtime_'
main.f90:(.text+0x7d852): undefined reference to wforcema.f90:(.0x7f4d2):undefedreferencerdatab_'
main.f90:(.text+0x81e22): undefined reference to vtimema.f90:(.0x823f2):undefedreferencevtime_'
main.f90:(.text+0x82d32): undefined reference to vtimema.f90:(.0x84412):undefedreferencevtime_'
main.f90:(.text+0x85962): undefined reference to vtimema.o:ma.f90:(.0x85a62):moreundefedreferencesvtime_' follow
main.o: In function MAIN_:ma.f90:(.0xdf7f2):undefedreferencewforce_'
main.f90:(.text+0xe2f22): undefined reference to wforcema.f90:(.0xe4172):undefedreferencewforce_'
main.f90:(.text+0xe9a92): undefined reference to wforcema.f90:(.0xe9bd2):undefedreferencevtime_'
main.f90:(.text+0xeb282): undefined reference to vtimema.f90:(.0xeb5d2):undefedreferencevtime_'
main.f90:(.text+0xede42): undefined reference to vtimema.f90:(.0xeec02):undefedreferencevtime_'
main.o:main.f90:(.text+0xeed02): more undefined references to vtimefollowma.o:InfunctionMAIN__':
main.f90:(.text+0xf54f2): undefined reference to wforcema.f90:(.0xf8e42):undefedreferencereopen_'
main.f90:(.text+0xfc842): undefined reference to reopenma.f90:(.0xfe202):undefedreferencewforce_'
main.f90:(.text+0x1015f2): undefined reference to vtimema.f90:(.0x1021c2):undefedreferencevtime_'
main.f90:(.text+0x114bc2): undefined reference to vtimema.f90:(.0x115022):undefedreferencevtime_'
main.f90:(.text+0x115302): undefined reference to vtimema.o:ma.f90:(.0x1153c2):moreundefedreferencesvtime_' follow
main.o: In function MAIN_:ma.f90:(.0x1244e2):undefedreferencetiming_'
xml.o: In function vaspxmlmpxmlflush:xml.f90:(.0x119a2):undefedreferencewforce_'
main_mpi.o: In function mamπmpitmπ:mamπ.f90:(.0x6a2):undefedreferencerdatab_'
main_mpi.f90:(.text+0x812): undefined reference to rdatabposcar.o:Infunctionposcar_mp_outpos_trail_':
poscar.f90:(.text+0x22d2): undefined reference to reopenposcar.o:Infunctionposcar_mp_rd_poscar_':
poscar.f90:(.text+0x4c02): undefined reference to nitemsposcar.o:Infunctionposcar_mp_rd_poscar_head_':
poscar.f90:(.text+0xd6f2): undefined reference to nitemsposcar.f90:(.0xddb2):undefedreferencenitems_'
poscar.f90:(.text+0xe5d2): undefined reference to nitemsi.o:Infunctionmemory_check_':
ini.f90:(.text+0xc2): undefined reference to timinpseudo_mp_rdpars_':
pseudo.f90:(.text+0x179c2): undefined reference to length_' nonlr.o: In function nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x19562): undefined reference to rdatab_' charge.o: In function gga_compat_mode_':
charge.f90:(.text+0x2a2): undefined reference to rdatab_' constrmag.o: In function constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x5f32): undefined reference to rdatab_' constrmag.f90:(.text+0x6612): undefined reference to rdatab_'
constrmag.f90:(.text+0x69e2): undefined reference to rdatab_' cl_shift.o:cl_shift.f90:(.text+0x1a472): more undefined references to rdatab_' follow
dos.o: In function delstp_': dos.f90:(.text+0x412): undefined reference to errf_'
dos.f90:(.text+0x5f2): undefined reference to errf_' dos.o: In function densta_$denmp_??unw':
dos.f90:(.text+0x4d22): undefined reference to errf_' dos.f90:(.text+0x4eb2): undefined reference to errf_'
dos.f90:(.text+0x51c2): undefined reference to errf_' dos.o:dos.f90:(.text+0x5372): more undefined references to errf_' follow
chain.o: In function chain_mp_chain_init_': chain.f90:(.text+0x2cd2): undefined reference to rdatab_'
LDApU.o: In function ldaplusu_module_mp_ldau_reader_': LDApU.f90:(.text+0x1c2b2): undefined reference to rdatab_'
LDApU.f90:(.text+0x1c452): undefined reference to rdatab_' LDApU.f90:(.text+0x1c9e2): undefined reference to rdatab_'
LDApU.f90:(.text+0x1cc52): undefined reference to rdatab_' LDApU.o:LDApU.f90:(.text+0x1cef2): more undefined references to rdatab_' follow
ebs.o: In function ebs_mp_fewald_': ebs.f90:(.text+0xac2): undefined reference to vtime_'
ebs.f90:(.text+0x4382): undefined reference to errfc_' ebs.f90:(.text+0x4632): undefined reference to errfc_'
ebs.f90:(.text+0x4e92): undefined reference to errfc_' ebs.f90:(.text+0x5322): undefined reference to errfc_'
reader.o: In function reader_': reader.f90:(.text+0x882): undefined reference to rdatab_'
reader.f90:(.text+0xb52): undefined reference to strip_' reader.f90:(.text+0xc82): undefined reference to rdatab_'
reader.f90:(.text+0xdf2): undefined reference to rdatab_' reader.f90:(.text+0x10b2): undefined reference to rdatab_'
reader.f90:(.text+0x11c2): undefined reference to strip_' reader.f90:(.text+0x11e2): undefined reference to lower_'
reader.f90:(.text+0x1372): undefined reference to rdatab_' reader.f90:(.text+0x15a2): undefined reference to strip_'
reader.f90:(.text+0x15c2): undefined reference to upper_' reader.f90:(.text+0x16d2): undefined reference to rdatab_'
reader.f90:(.text+0x1862): undefined reference to rdatab_' reader.f90:(.text+0x1932): undefined reference to strip_'
reader.f90:(.text+0x1ab2): undefined reference to rdatab_' reader.f90:(.text+0x1c32): undefined reference to rdatab_'
reader.f90:(.text+0x1d92): undefined reference to rdatab_' reader.f90:(.text+0x1f32): undefined reference to rdatab_'
reader.f90:(.text+0x2192): undefined reference to rdatab_' reader.o:reader.f90:(.text+0x2332): more undefined references to rdatab_' follow
reader.o: In function reader_': reader.f90:(.text+0xd832): undefined reference to strip_'
reader.f90:(.text+0xd852): undefined reference to upper_' reader.f90:(.text+0xda52): undefined reference to rdatab_'
reader.f90:(.text+0xdc32): undefined reference to rdatab_' reader.f90:(.text+0xddc2): undefined reference to rdatab_'
reader.f90:(.text+0x12b32): undefined reference to rdatab_' reader.f90:(.text+0x12ed2): undefined reference to rdatab_'
reader.f90:(.text+0x13002): undefined reference to strip_' reader.f90:(.text+0x133b2): undefined reference to rdatab_'
writer.o: In function writer_mp_writer_reader_': writer.f90:(.text+0xccf2): undefined reference to rdatab_'
writer.f90:(.text+0xcf92): undefined reference to rdatab_' tutor.o: In function vtutor_':
tutor.f90:(.text+0xd2): undefined reference to strip_' fileio.o: In function fileio_mp_readni_':
fileio.f90:(.text+0x4c72): undefined reference to nitems_' fileio.f90:(.text+0x4d92): undefined reference to subwrd_'
fileio.f90:(.text+0x4dd2): undefined reference to chkint_' fileio.f90:(.text+0x4e72): undefined reference to strip_'
dipol.o: In function mdipol_mp_field_reader_': dipol.f90:(.text+0xab62): undefined reference to rdatab_'
electron.o: In function elmin_': electron.f90:(.text+0x952): undefined reference to vtime_'
electron.f90:(.text+0x2052): undefined reference to vtime_' electron.f90:(.text+0x2272): undefined reference to vtime_'
electron.f90:(.text+0x2392): undefined reference to vtime_' electron.f90:(.text+0x2552): undefined reference to vtime_'
electron.o:electron.f90:(.text+0x26d2): more undefined references to vtime_' follow electron.o: In function elmin_':
electron.f90:(.text+0xa7d2): undefined reference to rdatab_' electron.f90:(.text+0xb5e2): undefined reference to vtime_'
electron.f90:(.text+0xb722): undefined reference to vtime_' electron.f90:(.text+0xda62): undefined reference to wforce_'
electron.f90:(.text+0xda92): undefined reference to wforce_' electron.f90:(.text+0xdb42): undefined reference to vtime_'
electron.f90:(.text+0xdf62): undefined reference to vtime_' electron.f90:(.text+0xe2b2): undefined reference to vtime_'
electron.f90:(.text+0xe3f2): undefined reference to vtime_' electron.f90:(.text+0xed02): undefined reference to vtime_'
pardens.o: In function pardens_mp_parchg_': pardens.f90:(.text+0x6602): undefined reference to nxtfru_'
pardens.f90:(.text+0x6762): undefined reference to wforce_' pardens.f90:(.text+0x6942): undefined reference to wforce_'
pardens.f90:(.text+0x7852): undefined reference to clean_' pardens.f90:(.text+0x7872): undefined reference to nxtfru_'
pardens.f90:(.text+0x79b2): undefined reference to clean_' pardens.f90:(.text+0x79e2): undefined reference to nxtfru_'
pardens.f90:(.text+0x8742): undefined reference to wforce_' pardens.f90:(.text+0x8862): undefined reference to wforce_'
pardens.f90:(.text+0x8c62): undefined reference to wforce_' pardens.f90:(.text+0x9912): undefined reference to wforce_'
pardens.o: In function pardensparchg_mp_read_pard_??unw': pardens.f90:(.text+0xbfa2): undefined reference to rdatab_'
pardens.f90:(.text+0xc0d2): undefined reference to rdatab_' pardens.f90:(.text+0xc4d2): undefined reference to rdatab_'
pardens.f90:(.text+0xc962): undefined reference to rdatab_' pardens.f90:(.text+0xcd52): undefined reference to rdatab_'
pardens.o:pardens.f90:(.text+0xd022): more undefined references to rdatab_' follow pardens.o: In function pardensparchg_mp_read_pard_??unw':
pardens.f90:(.text+0xd6a2): undefined reference to wforce_' pardens.f90:(.text+0xdb72): undefined reference to wforce_'
pardens.f90:(.text+0xe5a2): undefined reference to wforce_' pardens.f90:(.text+0xef72): undefined reference to wforce_'
pardens.f90:(.text+0xf602): undefined reference to wforce_' pardens.o:pardens.f90:(.text+0xf782): more undefined references to wforce_' follow
pardens.o: In function pardensparchg_mp_read_pard_??unw': pardens.f90:(.text+0x105f2): undefined reference to nxtfru_'
pardens.o: In function pardensparchg_mp_write_eigv_??unw': pardens.f90:(.text+0x12412): undefined reference to wforce_'
paircorrection.o: In function pair_correction_': paircorrection.f90:(.text+0x632): undefined reference to rdatab_'
optics.o: In function calc_nabij_': optics.f90:(.text+0x3782): undefined reference to rdatab_'
optics.f90:(.text+0x3902): undefined reference to rdatab_' optics.f90:(.text+0x3b42): undefined reference to rdatab_'
optics.f90:(.text+0x3cc2): undefined reference to rdatab_' elpol.o:elpol.f90:(.text+0x1d2): more undefined references to rdatab_' follow
elpol.o: In function elpol_mp_berry_': elpol.f90:(.text+0x110c2): undefined reference to zgeco_'
elpol.f90:(.text+0x11152): undefined reference to zgedi_' setlocalpp.o: In function pottorho_':
setlocalpp.f90:(.text+0x61c2): undefined reference to errf_' aedens.o: In function aedens_mp_init_aedens_':
aedens.f90:(.text+0x10262): undefined reference to `rdatab_'
make: *** [vasp] Error 1




Last edited by ezaztaw on Tue Jan 26, 2010 6:02 am, edited 1 time in total.

ezaztaw
Newbie
Newbie
Posts: 9
Joined: Sat Jan 23, 2010 3:21 am

VASP 4.6 compile

#2 Post by ezaztaw » Tue Jan 26, 2010 6:27 am

I am trying for compile with gfortran, now getting this error

gfortran -ffree-form -ffree-line-length-none -g -O0 -c main.f
rm -f vasp
gfortran -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 fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/usr/local/intel/mkl70/mkl70/lib/64 -lmkl_lapack -lmkl_itp -lguide -lpthread -L/usr/local/intel/mkl70/mkl70/lib/64 -lmkl_itp -lguide -lpthread
/usr/lib/gcc/ia64-suse-linux/4.1.2/../../../../ia64-suse-linux/bin/ld: vasp: Not enough room for program headers (allocated 9, need 10)
/usr/lib/gcc/ia64-suse-linux/4.1.2/../../../../ia64-suse-linux/bin/ld: final link failed: Bad value
Last edited by ezaztaw on Tue Jan 26, 2010 6:27 am, edited 1 time in total.

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