VASP 5.3 compilation problems

Message

psi391 · #1 Post by **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

beck · #2 Post by **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

psi391 · #3 Post by **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