VASP 5.3 compilation problems

Questions regarding compilation of VASP on various platforms.

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VASP 5.3 compilation problems

Postby psi391 » Fri May 31, 2013 11:31 pm

Dear Forum members,

I am trying to compile VASP 5.3 with Intel 2013.2 ComposerXE and MKL libraries (along with FFTW 3.3.1), but I have been stymied by a problem that I am just unable to figure out. I am hopeful you can shed some light.
First, I am going to paste my Makefile for vasp.5.lib
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for gf90 compiler
# This makefile has not been tested by the vasp crew.
# It is supplied as is.
#-----------------------------------------------------------------------

# C-preprocessor
CPP = gcc -E -P -C -DLONGCHAR $*.F >$*.f
FC=ifort

CFLAGS = -O
FFLAGS = -Os -FI
FREE = -FR

DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o


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

libdmy.a: $(DOBJ) 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
lapack_atlas.o: lapack_atlas.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.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

It compiles fine,

ifort -Os -FI -FR -c preclib.f
preclib.f: remark #5133: The input stream is empty
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
ifort -Os -FI -FR -c diolib.f
diolib.f: remark #5133: The input stream is empty
ifort -Os -FI -FR -c dlexlib.f
dlexlib.f: remark #5133: The input stream is empty
ifort -Os -FI -FR -c drdatab.f
drdatab.f: remark #5133: The input stream is empty
ifort -Os -FI -c linpack_double.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o

Then I compile vasp.5.3 with the following Makefile
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# based systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS (libgoto) and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
# For Athlon we recommend
# ) to link against libgoto (and mkl as a backup for missing routines)
# ) odd enough link in libfftw3xf_intel.a (fftw interface for mkl)
# feedback is greatly appreciated
#
# The makefile was tested only under Linux on Intel and AMD platforms
# the following compiler versions have been tested:
# - ifc.7.1 works stable somewhat slow but reliably
# - ifc.8.1 fails to compile the code properly
# - ifc.9.1 recommended (both for 32 and 64 bit)
# - ifc.10.1 partially recommended (both for 32 and 64 bit)
# tested build 20080312 Package ID: l_fc_p_10.1.015
# the gamma only mpi version can not be compiles
# using ifc.10.1
# - ifc.11.1 partially recommended (some problems with Gamma only and intel fftw)
# Build 20090630 Package ID: l_cprof_p_11.1.046
# - ifort.12.1 strongly recommended (we use this to compile vasp)
# Version 12.1.5.339 Build 20120612
#
# it might be required to change some of library path ways, since
# LINUX installations vary a lot
#
# Hence check ***ALL*** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# 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) more desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent, if you use Intel CPU's
#
# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
# around 30 GFlops on Quad core)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# 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)

# this release should be fpp clean
# we now recommend fpp as preprocessor
# if this fails go back to cpp
#CPP_=fpp -f_com=no -free -w0 $*.F $*$(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
# 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_) -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 = -FR -names lowercase -assume byterecl

#-----------------------------------------------------------------------
# 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=-O2 -ip

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

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# we recommend to use mkl, that is simple and most likely
# fastest in Intel based machines
#-----------------------------------------------------------------------

# mkl path for ifc 11 compiler
#MKL_PATH=$(MKLROOT)/lib/em64t

# mkl path for ifc 12 compiler
MKL_PATH=$(MKLROOT)/lib/intel64

#MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/

BLAS=-L$(MKLROOT)/lib/intel64 -mkl -lpthread


# LAPACK, use vasp.5.lib/lapack_double

#LAPACK= ../vasp.5.lib/lapack_double.o
LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a


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

#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/libs/fftw-3.1.2/lib/libfftw3.a

# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
#FFT3D = fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw

#=======================================================================
# 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=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 (recommended if mkl is available)
# 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 -Duse_collective
# -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave this section commented out
#-----------------------------------------------------------------------

# usually simplest link in mkl scaLAPACK
BLACS= -lmkl_blacs_openmpi_lp64
SCA= $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

#-----------------------------------------------------------------------
# libraries
#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o \
$(SCA) $(LAPACK) $(BLAS)

#-----------------------------------------------------------------------
# parallel FFT
#-----------------------------------------------------------------------

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

# 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/libs/fftw-3.1.2/lib/libfftw3.a

# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /software/FFTW/3.3.1/intel/lib//libfftw3.a
INCS = -I/software/FFTW/3.3.1/intel/include

#-----------------------------------------------------------------------
# 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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \
radial.o pseudo.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.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 hyperfine.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 \
chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
nmr.o pead.o subrot.o subrot_scf.o \
force.o pwlhf.o gw_model.o optreal.o steep.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 \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \
local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \
bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.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
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 have been tested for ifc.11 and ifc.12 only

fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftmpiw.o : fftmpiw.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
# the following rules are probably no longer required (-O3 seems to work)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
paw.o : paw.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
cl_shift.o : cl_shift.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

At the very end of the compilation, it gives me an error.
mpif77 -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 mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.o symmetry.o symlib.o lattlib.o random.o 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 hyperfine.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 chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o steep.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 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /software/FFTW/3.3.1/intel/lib//libfftw3.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o /opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_blacs_openmpi_lp64 /opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_intel_lp64.a -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -mkl -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x40d0): undefined reference to `rdatab_'
main.f90:(.text+0x20eb2): undefined reference to `rdatab_'
main.f90:(.text+0x211df): undefined reference to `rdatab_'
main.f90:(.text+0x24286): undefined reference to `wforce_'
main.f90:(.text+0x2656d): undefined reference to `rdatab_'
main.f90:(.text+0x38ea1): undefined reference to `wforce_'
main.f90:(.text+0x39b7f): undefined reference to `wforce_'
main.f90:(.text+0x3a04f): undefined reference to `wforce_'
main.f90:(.text+0x3ad0a): undefined reference to `wforce_'
main.f90:(.text+0x3e3ee): undefined reference to `wforce_'
main.f90:(.text+0x3f00d): undefined reference to `reopen_'
main.f90:(.text+0x3fa97): undefined reference to `reopen_'
main.f90:(.text+0x40359): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x21): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x353): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x50e): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x65b): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x7b2): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x9ba): undefined reference to `rdatab_'
main_mpi.o:main_mpi.f90:(.text+0xd03): more undefined references to `rdatab_' follow
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x722): undefined reference to `nitems_'
poscar.f90:(.text+0xbed): undefined reference to `nitems_'
poscar.f90:(.text+0xe71): undefined reference to `nitems_'
poscar.f90:(.text+0x134c): undefined reference to `nitems_'
poscar.f90:(.text+0x15ab): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x1952): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0xad4c): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_..0':
pseudo.f90:(.text+0xcf79): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0xf2f9): undefined reference to `length_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x1dc): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5cf): undefined reference to `rdatab_'
constrmag.f90:(.text+0xc8e): undefined reference to `rdatab_'
constrmag.f90:(.text+0x1022): undefined reference to `rdatab_'
cl_shift.o: In function `cl_mp_init_cl_shift_':
cl_shift.f90:(.text+0x1551c): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x156b8): more undefined references to `rdatab_' follow
metagga.o: In function `setxcmeta_mp_xc_meta_reader_':
metagga.f90:(.text+0x293): undefined reference to `strip_'
metagga.f90:(.text+0x2a4): undefined reference to `upper_'
metagga.f90:(.text+0x6bc): undefined reference to `rdatab_'
metagga.f90:(.text+0x9a1): undefined reference to `rdatab_'
metagga.f90:(.text+0xb32): undefined reference to `rdatab_'
metagga.f90:(.text+0xd9a): undefined reference to `rdatab_'
metagga.f90:(.text+0xf51): undefined reference to `rdatab_'
metagga.o:metagga.f90:(.text+0x1100): more undefined references to `rdatab_' follow
k-proj.o: In function `mkproj_mp_rd_poscar_prim_head_':
k-proj.f90:(.text+0x76b2): undefined reference to `nitems_'
k-proj.f90:(.text+0x7b7d): undefined reference to `nitems_'
k-proj.f90:(.text+0x7e01): undefined reference to `nitems_'
k-proj.f90:(.text+0x82dc): undefined reference to `nitems_'
k-proj.f90:(.text+0x853b): undefined reference to `nitems_'
k-proj.o:k-proj.f90:(.text+0x88e2): more undefined references to `nitems_' follow
core_rel.o: In function `pp_data_mp_spawn_pp_':
core_rel.f90:(.text+0x256): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4b0): undefined reference to `rdatab_'
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x503e7): undefined reference to `rdatab_'
core_rel.f90:(.text+0x505a3): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5073c): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x508cb): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x509bb): undefined reference to `strip_'
core_rel.f90:(.text+0x50bab): undefined reference to `rdatab_'
core_rel.f90:(.text+0x50d43): undefined reference to `rdatab_'
core_rel.f90:(.text+0x50edb): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5107a): undefined reference to `rdatab_'
core_rel.f90:(.text+0x51219): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x51364): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x27c): undefined reference to `strip_'
reader.f90:(.text+0x395): undefined reference to `rdatab_'
reader.f90:(.text+0x523): undefined reference to `rdatab_'
reader.f90:(.text+0x6f1): undefined reference to `rdatab_'
reader.f90:(.text+0x78a): undefined reference to `strip_'
reader.f90:(.text+0x79b): undefined reference to `lower_'
reader.f90:(.text+0x8c7): undefined reference to `rdatab_'
reader.f90:(.text+0xa6e): undefined reference to `rdatab_'
reader.f90:(.text+0xb5d): undefined reference to `strip_'
reader.f90:(.text+0xb6e): undefined reference to `lower_'
reader.f90:(.text+0x1404): undefined reference to `rdatab_'
reader.f90:(.text+0x15b9): undefined reference to `rdatab_'
reader.f90:(.text+0x1747): undefined reference to `rdatab_'
reader.f90:(.text+0x18d2): undefined reference to `rdatab_'
reader.f90:(.text+0x1a60): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1bf1): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xd1a5): undefined reference to `strip_'
reader.f90:(.text+0xd3b0): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2f5): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x8e): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x8a14): undefined reference to `nitems_'
fileio.f90:(.text+0x8a6f): undefined reference to `subwrd_'
fileio.f90:(.text+0x8a97): undefined reference to `chkint_'
fileio.f90:(.text+0x8b19): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x9133): undefined reference to `nitems_'
fileio.f90:(.text+0x91a1): undefined reference to `subwrd_'
fileio.f90:(.text+0x91c9): undefined reference to `chkint_'
fileio.f90:(.text+0x9252): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0xb339): undefined reference to `nitems_'
fileio.f90:(.text+0xb3ad): undefined reference to `subwrd_'
fileio.f90:(.text+0xb3d5): undefined reference to `chkint_'
fileio.f90:(.text+0xb45e): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x231): undefined reference to `rdatab_'
fock.f90:(.text+0x3f8): undefined reference to `rdatab_'
fock.f90:(.text+0x5a0): undefined reference to `rdatab_'
fock.f90:(.text+0x72f): undefined reference to `rdatab_'
fock.f90:(.text+0x8e3): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa72): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x13e6): undefined reference to `strip_'
fock.f90:(.text+0x13f7): undefined reference to `upper_'
fock.f90:(.text+0x1506): undefined reference to `rdatab_'
fock.f90:(.text+0x168a): undefined reference to `rdatab_'
fock.f90:(.text+0x180e): undefined reference to `rdatab_'
fock.f90:(.text+0x1992): undefined reference to `rdatab_'
fock.f90:(.text+0x1b16): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1ca5): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x53b8): undefined reference to `strip_'
fock.f90:(.text+0x53c9): undefined reference to `lower_'
fock.f90:(.text+0x5669): undefined reference to `rdatab_'
fock.f90:(.text+0x57e9): undefined reference to `rdatab_'
fock.f90:(.text+0x596d): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x7323): undefined reference to `wforce_'
npt_dynamics.o: In function `npt_dynamics_mp_reader_npt_':
npt_dynamics.f90:(.text+0x15a): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x315): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x4c9): undefined reference to `rdatab_'
npt_dynamics.o: In function `npt_dynamics_mp_step_npt_':
npt_dynamics.f90:(.text+0x1764): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x1937): undefined reference to `rdatab_'
npt_dynamics.o:npt_dynamics.f90:(.text+0x1b0f): more undefined references to `rdatab_' follow
dynconstr.o: In function `dynconstr_mp_step_tb_':
dynconstr.f90:(.text+0x3e54): undefined reference to `wforce_'
dynconstr.f90:(.text+0x7bea): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x7ce5): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8a8e): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8c03): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8da0): undefined reference to `rdatab_'
dynconstr.o:dynconstr.f90:(.text+0x8f35): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x9a72): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x11898): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x1ce1): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x22db): undefined reference to `wforce_'
electron.f90:(.text+0x3389): undefined reference to `rdatab_'
electron.f90:(.text+0x4873): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x8145): undefined reference to `wforce_'
electron_all.f90:(.text+0x9357): undefined reference to `rdatab_'
electron_all.f90:(.text+0xb96d): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x498): undefined reference to `wforce_'
pardens.f90:(.text+0xb51): undefined reference to `wforce_'
pardens.f90:(.text+0x1053): undefined reference to `clean_'
pardens.f90:(.text+0x105f): undefined reference to `nxtfru_'
pardens.f90:(.text+0x114f): undefined reference to `clean_'
pardens.f90:(.text+0x1167): undefined reference to `nxtfru_'
pardens.f90:(.text+0x19a8): undefined reference to `wforce_'
pardens.f90:(.text+0x29c3): undefined reference to `wforce_'
pardens.f90:(.text+0x2a81): undefined reference to `wforce_'
pardens.f90:(.text+0x6157): undefined reference to `nxtfru_'
pardens.f90:(.text+0x61ee): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x6e70): undefined reference to `wforce_'
pardens.f90:(.text+0x708a): undefined reference to `nxtfru_'
pardens.f90:(.text+0x73ab): undefined reference to `rdatab_'
pardens.f90:(.text+0x74af): undefined reference to `rdatab_'
pardens.f90:(.text+0x78f1): undefined reference to `wforce_'
pardens.f90:(.text+0x79eb): undefined reference to `rdatab_'
pardens.f90:(.text+0x813c): undefined reference to `rdatab_'
pardens.f90:(.text+0x8677): undefined reference to `wforce_'
pardens.f90:(.text+0x8731): undefined reference to `wforce_'
pardens.f90:(.text+0x87e1): undefined reference to `wforce_'
pardens.f90:(.text+0x88cb): undefined reference to `rdatab_'
pardens.f90:(.text+0x8dcc): undefined reference to `wforce_'
pardens.f90:(.text+0x8eaf): undefined reference to `rdatab_'
pardens.f90:(.text+0x8f70): undefined reference to `wforce_'
pardens.f90:(.text+0x9053): undefined reference to `rdatab_'
pardens.f90:(.text+0x9114): undefined reference to `wforce_'
pardens.f90:(.text+0x92a5): undefined reference to `rdatab_'
pardens.f90:(.text+0x99ab): undefined reference to `wforce_'
pardens.f90:(.text+0x9aa8): undefined reference to `rdatab_'
pardens.f90:(.text+0xa29e): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xa6f8): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x122): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x192): undefined reference to `rdatab_'
optics.f90:(.text+0x355): undefined reference to `rdatab_'
optics.f90:(.text+0x569): undefined reference to `rdatab_'
optics.f90:(.text+0x746): undefined reference to `rdatab_'
finite_diff.o: In function `finite_differences_mp_generate_excited_state_poscar_':
finite_diff.f90:(.text+0x3db0): undefined reference to `strip_'
finite_diff.f90:(.text+0x3e29): undefined reference to `strip_'
elpol.o: In function `elpol_mp_reader_add_on_':
elpol.f90:(.text+0x2162): undefined reference to `rdatab_'
elpol.f90:(.text+0x2463): undefined reference to `rdatab_'
elpol.f90:(.text+0x27e4): undefined reference to `rdatab_'
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x684f): undefined reference to `wforce_'
elinear_response.f90:(.text+0xc475): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x1c821): undefined reference to `wforce_'
elinear_response.f90:(.text+0x1f439): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x2523e): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x253f2): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x25539): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x256c3): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x25858): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x259ed): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x8f2d): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x24f3d): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0x106b): undefined reference to `wforce_'
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x16d): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x4e36): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x5a59): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0xa5c7): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x362e): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x4162): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x5e0e): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x6160): undefined reference to `rdatab_'
bse.o: In function `bse_mp_calculate_bse_':
bse.f90:(.text+0x330c): undefined reference to `wforce_'
bse.f90:(.text+0x6808): undefined reference to `wforce_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x16e): undefined reference to `rdatab_'
chi.f90:(.text+0x1ff): undefined reference to `strip_'
chi.f90:(.text+0x210): undefined reference to `lower_'
chi.f90:(.text+0x221): undefined reference to `length_'
chi.f90:(.text+0x9cc): undefined reference to `rdatab_'
chi.f90:(.text+0xb8b): undefined reference to `rdatab_'
chi.f90:(.text+0xd24): undefined reference to `rdatab_'
chi.f90:(.text+0xe5b): undefined reference to `rdatab_'
chi.f90:(.text+0xfe2): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0x1169): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0x152c4): undefined reference to `wforce_'
chi.f90:(.text+0x1a949): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x4c9f0): undefined reference to `strip_'
chi.f90:(.text+0x4c9fd): undefined reference to `lower_'
chi.f90:(.text+0x4ca0a): undefined reference to `length_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_..0':
linear_response_NMR.f90:(.text+0x1198b): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x14936): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_empty_':
linear_response_NMR.f90:(.text+0x26cb8): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x2743a): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_':
linear_response_NMR.f90:(.text+0x3b50b): undefined reference to `wforce_'
linear_response_NMR.o:linear_response_NMR.f90:(.text+0x3e4b3): more undefined references to `wforce_' follow
make: *** [vasp] Error 1

I am completely stuck in my research at this point and would appreciate any insight offered. Thanks in advance
Last edited by psi391 on Fri May 31, 2013 11:31 pm, edited 1 time in total.
psi391
Newbie
Newbie
 
Posts: 3
Joined: Wed May 22, 2013 6:32 pm

VASP 5.3 compilation problems

Postby beck » Sat Jun 01, 2013 7:47 am

Dear psi391,

please replace the line
"LIB = -L../vasp.5.lib -ldmy \ " in the vasp-5.3-Makefile with the line
"LIB = ../vasp.5.lib/libdmy.a \" then it should link all the missing routines.

Regards, Beck
Last edited by beck on Sat Jun 01, 2013 7:47 am, edited 1 time in total.
beck
Newbie
Newbie
 
Posts: 19
Joined: Tue Jun 14, 2005 3:22 pm

VASP 5.3 compilation problems

Postby psi391 » Sat Jun 01, 2013 10:55 pm

Dear Beck,

Thank you for your response. I made the change to the Makefile, but it does not fix the issue unfortunately...


mpif77 -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 mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.o symmetry.o symlib.o lattlib.o random.o 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 hyperfine.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 chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o steep.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 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /software/FFTW/3.3.1/intel/lib//libfftw3.a ../vasp.5.lib/libdmy.a ../vasp.5.lib/linpack_double.o /opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_blacs_openmpi_lp64 /opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_intel_lp64.a -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -mkl -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x40d0): undefined reference to `rdatab_'
main.f90:(.text+0x20eb2): undefined reference to `rdatab_'
main.f90:(.text+0x211df): undefined reference to `rdatab_'
main.f90:(.text+0x24286): undefined reference to `wforce_'
main.f90:(.text+0x2656d): undefined reference to `rdatab_'
main.f90:(.text+0x38ea1): undefined reference to `wforce_'
main.f90:(.text+0x39b7f): undefined reference to `wforce_'
main.f90:(.text+0x3a04f): undefined reference to `wforce_'
main.f90:(.text+0x3ad0a): undefined reference to `wforce_'
main.f90:(.text+0x3e3ee): undefined reference to `wforce_'
main.f90:(.text+0x3f00d): undefined reference to `reopen_'
main.f90:(.text+0x3fa97): undefined reference to `reopen_'
main.f90:(.text+0x40359): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x21): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x353): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x50e): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x65b): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x7b2): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x9ba): undefined reference to `rdatab_'
main_mpi.o:main_mpi.f90:(.text+0xd03): more undefined references to `rdatab_' follow
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x722): undefined reference to `nitems_'
poscar.f90:(.text+0xbed): undefined reference to `nitems_'
poscar.f90:(.text+0xe71): undefined reference to `nitems_'
poscar.f90:(.text+0x134c): undefined reference to `nitems_'
poscar.f90:(.text+0x15ab): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x1952): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0xad4c): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_..0':
pseudo.f90:(.text+0xcf79): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0xf2f9): undefined reference to `length_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x1dc): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5cf): undefined reference to `rdatab_'
constrmag.f90:(.text+0xc8e): undefined reference to `rdatab_'
constrmag.f90:(.text+0x1022): undefined reference to `rdatab_'
cl_shift.o: In function `cl_mp_init_cl_shift_':
cl_shift.f90:(.text+0x1551c): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x156b8): more undefined references to `rdatab_' follow
metagga.o: In function `setxcmeta_mp_xc_meta_reader_':
metagga.f90:(.text+0x293): undefined reference to `strip_'
metagga.f90:(.text+0x2a4): undefined reference to `upper_'
metagga.f90:(.text+0x6bc): undefined reference to `rdatab_'
metagga.f90:(.text+0x9a1): undefined reference to `rdatab_'
metagga.f90:(.text+0xb32): undefined reference to `rdatab_'
metagga.f90:(.text+0xd9a): undefined reference to `rdatab_'
metagga.f90:(.text+0xf51): undefined reference to `rdatab_'
metagga.o:metagga.f90:(.text+0x1100): more undefined references to `rdatab_' follow
k-proj.o: In function `mkproj_mp_rd_poscar_prim_head_':
k-proj.f90:(.text+0x76b2): undefined reference to `nitems_'
k-proj.f90:(.text+0x7b7d): undefined reference to `nitems_'
k-proj.f90:(.text+0x7e01): undefined reference to `nitems_'
k-proj.f90:(.text+0x82dc): undefined reference to `nitems_'
k-proj.f90:(.text+0x853b): undefined reference to `nitems_'
k-proj.o:k-proj.f90:(.text+0x88e2): more undefined references to `nitems_' follow
core_rel.o: In function `pp_data_mp_spawn_pp_':
core_rel.f90:(.text+0x256): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4b0): undefined reference to `rdatab_'
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x503e7): undefined reference to `rdatab_'
core_rel.f90:(.text+0x505a3): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5073c): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x508cb): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x509bb): undefined reference to `strip_'
core_rel.f90:(.text+0x50bab): undefined reference to `rdatab_'
core_rel.f90:(.text+0x50d43): undefined reference to `rdatab_'
core_rel.f90:(.text+0x50edb): undefined reference to `rdatab_'
core_rel.f90:(.text+0x5107a): undefined reference to `rdatab_'
core_rel.f90:(.text+0x51219): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x51364): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x27c): undefined reference to `strip_'
reader.f90:(.text+0x395): undefined reference to `rdatab_'
reader.f90:(.text+0x523): undefined reference to `rdatab_'
reader.f90:(.text+0x6f1): undefined reference to `rdatab_'
reader.f90:(.text+0x78a): undefined reference to `strip_'
reader.f90:(.text+0x79b): undefined reference to `lower_'
reader.f90:(.text+0x8c7): undefined reference to `rdatab_'
reader.f90:(.text+0xa6e): undefined reference to `rdatab_'
reader.f90:(.text+0xb5d): undefined reference to `strip_'
reader.f90:(.text+0xb6e): undefined reference to `lower_'
reader.f90:(.text+0x1404): undefined reference to `rdatab_'
reader.f90:(.text+0x15b9): undefined reference to `rdatab_'
reader.f90:(.text+0x1747): undefined reference to `rdatab_'
reader.f90:(.text+0x18d2): undefined reference to `rdatab_'
reader.f90:(.text+0x1a60): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1bf1): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xd1a5): undefined reference to `strip_'
reader.f90:(.text+0xd3b0): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2f5): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x8e): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x8a14): undefined reference to `nitems_'
fileio.f90:(.text+0x8a6f): undefined reference to `subwrd_'
fileio.f90:(.text+0x8a97): undefined reference to `chkint_'
fileio.f90:(.text+0x8b19): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x9133): undefined reference to `nitems_'
fileio.f90:(.text+0x91a1): undefined reference to `subwrd_'
fileio.f90:(.text+0x91c9): undefined reference to `chkint_'
fileio.f90:(.text+0x9252): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0xb339): undefined reference to `nitems_'
fileio.f90:(.text+0xb3ad): undefined reference to `subwrd_'
fileio.f90:(.text+0xb3d5): undefined reference to `chkint_'
fileio.f90:(.text+0xb45e): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x231): undefined reference to `rdatab_'
fock.f90:(.text+0x3f8): undefined reference to `rdatab_'
fock.f90:(.text+0x5a0): undefined reference to `rdatab_'
fock.f90:(.text+0x72f): undefined reference to `rdatab_'
fock.f90:(.text+0x8e3): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa72): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x13e6): undefined reference to `strip_'
fock.f90:(.text+0x13f7): undefined reference to `upper_'
fock.f90:(.text+0x1506): undefined reference to `rdatab_'
fock.f90:(.text+0x168a): undefined reference to `rdatab_'
fock.f90:(.text+0x180e): undefined reference to `rdatab_'
fock.f90:(.text+0x1992): undefined reference to `rdatab_'
fock.f90:(.text+0x1b16): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1ca5): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x53b8): undefined reference to `strip_'
fock.f90:(.text+0x53c9): undefined reference to `lower_'
fock.f90:(.text+0x5669): undefined reference to `rdatab_'
fock.f90:(.text+0x57e9): undefined reference to `rdatab_'
fock.f90:(.text+0x596d): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x7323): undefined reference to `wforce_'
npt_dynamics.o: In function `npt_dynamics_mp_reader_npt_':
npt_dynamics.f90:(.text+0x15a): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x315): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x4c9): undefined reference to `rdatab_'
npt_dynamics.o: In function `npt_dynamics_mp_step_npt_':
npt_dynamics.f90:(.text+0x1764): undefined reference to `rdatab_'
npt_dynamics.f90:(.text+0x1937): undefined reference to `rdatab_'
npt_dynamics.o:npt_dynamics.f90:(.text+0x1b0f): more undefined references to `rdatab_' follow
dynconstr.o: In function `dynconstr_mp_step_tb_':
dynconstr.f90:(.text+0x3e54): undefined reference to `wforce_'
dynconstr.f90:(.text+0x7bea): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x7ce5): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8a8e): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8c03): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x8da0): undefined reference to `rdatab_'
dynconstr.o:dynconstr.f90:(.text+0x8f35): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x9a72): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x11898): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x1ce1): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x22db): undefined reference to `wforce_'
electron.f90:(.text+0x3389): undefined reference to `rdatab_'
electron.f90:(.text+0x4873): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x8145): undefined reference to `wforce_'
electron_all.f90:(.text+0x9357): undefined reference to `rdatab_'
electron_all.f90:(.text+0xb96d): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x498): undefined reference to `wforce_'
pardens.f90:(.text+0xb51): undefined reference to `wforce_'
pardens.f90:(.text+0x1053): undefined reference to `clean_'
pardens.f90:(.text+0x105f): undefined reference to `nxtfru_'
pardens.f90:(.text+0x114f): undefined reference to `clean_'
pardens.f90:(.text+0x1167): undefined reference to `nxtfru_'
pardens.f90:(.text+0x19a8): undefined reference to `wforce_'
pardens.f90:(.text+0x29c3): undefined reference to `wforce_'
pardens.f90:(.text+0x2a81): undefined reference to `wforce_'
pardens.f90:(.text+0x6157): undefined reference to `nxtfru_'
pardens.f90:(.text+0x61ee): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x6e70): undefined reference to `wforce_'
pardens.f90:(.text+0x708a): undefined reference to `nxtfru_'
pardens.f90:(.text+0x73ab): undefined reference to `rdatab_'
pardens.f90:(.text+0x74af): undefined reference to `rdatab_'
pardens.f90:(.text+0x78f1): undefined reference to `wforce_'
pardens.f90:(.text+0x79eb): undefined reference to `rdatab_'
pardens.f90:(.text+0x813c): undefined reference to `rdatab_'
pardens.f90:(.text+0x8677): undefined reference to `wforce_'
pardens.f90:(.text+0x8731): undefined reference to `wforce_'
pardens.f90:(.text+0x87e1): undefined reference to `wforce_'
pardens.f90:(.text+0x88cb): undefined reference to `rdatab_'
pardens.f90:(.text+0x8dcc): undefined reference to `wforce_'
pardens.f90:(.text+0x8eaf): undefined reference to `rdatab_'
pardens.f90:(.text+0x8f70): undefined reference to `wforce_'
pardens.f90:(.text+0x9053): undefined reference to `rdatab_'
pardens.f90:(.text+0x9114): undefined reference to `wforce_'
pardens.f90:(.text+0x92a5): undefined reference to `rdatab_'
pardens.f90:(.text+0x99ab): undefined reference to `wforce_'
pardens.f90:(.text+0x9aa8): undefined reference to `rdatab_'
pardens.f90:(.text+0xa29e): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xa6f8): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x122): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x192): undefined reference to `rdatab_'
optics.f90:(.text+0x355): undefined reference to `rdatab_'
optics.f90:(.text+0x569): undefined reference to `rdatab_'
optics.f90:(.text+0x746): undefined reference to `rdatab_'
finite_diff.o: In function `finite_differences_mp_generate_excited_state_poscar_':
finite_diff.f90:(.text+0x3db0): undefined reference to `strip_'
finite_diff.f90:(.text+0x3e29): undefined reference to `strip_'
elpol.o: In function `elpol_mp_reader_add_on_':
elpol.f90:(.text+0x2162): undefined reference to `rdatab_'
elpol.f90:(.text+0x2463): undefined reference to `rdatab_'
elpol.f90:(.text+0x27e4): undefined reference to `rdatab_'
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x684f): undefined reference to `wforce_'
elinear_response.f90:(.text+0xc475): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x1c821): undefined reference to `wforce_'
elinear_response.f90:(.text+0x1f439): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x2523e): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x253f2): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x25539): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x256c3): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x25858): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x259ed): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x8f2d): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x24f3d): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0x106b): undefined reference to `wforce_'
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x16d): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x4e36): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x5a59): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0xa5c7): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x362e): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x4162): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x5e0e): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x6160): undefined reference to `rdatab_'
bse.o: In function `bse_mp_calculate_bse_':
bse.f90:(.text+0x330c): undefined reference to `wforce_'
bse.f90:(.text+0x6808): undefined reference to `wforce_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x16e): undefined reference to `rdatab_'
chi.f90:(.text+0x1ff): undefined reference to `strip_'
chi.f90:(.text+0x210): undefined reference to `lower_'
chi.f90:(.text+0x221): undefined reference to `length_'
chi.f90:(.text+0x9cc): undefined reference to `rdatab_'
chi.f90:(.text+0xb8b): undefined reference to `rdatab_'
chi.f90:(.text+0xd24): undefined reference to `rdatab_'
chi.f90:(.text+0xe5b): undefined reference to `rdatab_'
chi.f90:(.text+0xfe2): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0x1169): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0x152c4): undefined reference to `wforce_'
chi.f90:(.text+0x1a949): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x4c9f0): undefined reference to `strip_'
chi.f90:(.text+0x4c9fd): undefined reference to `lower_'
chi.f90:(.text+0x4ca0a): undefined reference to `length_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_..0':
linear_response_NMR.f90:(.text+0x1198b): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x14936): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_empty_':
linear_response_NMR.f90:(.text+0x26cb8): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x2743a): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_':
linear_response_NMR.f90:(.text+0x3b50b): undefined reference to `wforce_'
linear_response_NMR.o:linear_response_NMR.f90:(.text+0x3e4b3): more undefined references to `wforce_' follow


If this is related to vasp.5.lib compilation, then I am still not sure what is going wrong. Any ideas?
Last edited by psi391 on Sat Jun 01, 2013 10:55 pm, edited 1 time in total.
psi391
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VASP 5.3 compilation problems

Postby beck » Sun Jun 02, 2013 7:41 am

Dear psi391,
I should have seen it earlier: something in the generation of libdmy.a went wrong:
ifort -Os -FI -FR -c diolib.f
diolib.f: remark #5133: The input stream is empty
ifort -Os -FI -FR -c dlexlib.f
dlexlib.f: remark #5133: The input stream is empty
ifort -Os -FI -FR -c drdatab.f
drdatab.f: remark #5133: The input stream is empty

looks like your preprocessor here produced empty files. Try this in the vasp.5.lib dir:
rm *.o *.f libdmy.a
And than do a make in both dirs again.

Beck
Last edited by beck on Sun Jun 02, 2013 7:41 am, edited 1 time in total.
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VASP 5.3 compilation problems

Postby psi391 » Mon Jun 03, 2013 4:54 pm

Dear Beck
I took your advice and started afresh in vasp.5.lib. I recompiled after deleting the *.o *.f (except the linpack routine) and the *.a. This time the compilation did not report the error "The input stream is empty".
Vasp also compiled. Thanks for your help. Best.
Last edited by psi391 on Mon Jun 03, 2013 4:54 pm, edited 1 time in total.
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VASP 5.3 compilation problems

Postby freshwind » Wed Jul 31, 2013 1:01 pm

I have some similar but not identical error. How do I solve this?

siaufung@iwv2901:~/VASP files/vasp/lib/vasp.5.lib$ make
ifort -O0 -FI -FR -c preclib.f
preclib.f: remark #5133: The input stream is empty
cc -O -c timing_.c
cc1: fatal error: timing_.c: Permission denied
compilation terminated.
make: *** [timing_.o] Error 1
Last edited by freshwind on Wed Jul 31, 2013 1:01 pm, edited 1 time in total.
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