Error: when make vasp5.2
Posted: Fri Jun 10, 2011 5:27 pm
CPU: intel P4 64bit
System: ubuntu 10.04 32bit
complier: ifort 11
mathlib: intel mkl 10
My makefile:
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# 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
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL*** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# 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)
#-----------------------------------------------------------------------
# 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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -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 -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
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------
# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
# BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
# BLAS= /opt/libs/libgoto/libgoto.so
BLAS=-L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
# LAPACK, simplest use vasp.5.lib/lapack_double
LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
#LAPACK= -L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking, nothing is required (usually)
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D = fftw3d.o fft3dlib.o /opt/mathlibs/fftw/3.2.2/lib/libfftw3.a
#=======================================================================
# MPI section, uncomment the following lines until
# general rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------
#FC=mpif77
#FCL=$(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 (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
# -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
# -DMPI_BLOCK=8000
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------
#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
#SCA= $(SCA_)/libscalapack.a \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)
# 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
#-----------------------------------------------------------------------
# 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 xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.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 paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.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 linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o
INC=
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
poscar.o: poscar.inc poscar.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 are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used
fft3dlib.o : fft3dlib.F
$(CPP)
$(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 -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
make:
.....................
.....................
rm -f vasp
ifort -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 xclib.o xclib_grad.o radial.o pseudo.o mgrid.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.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 paw.o mkpoints_full.o charge.o dipol.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o steep.o chain.o dyna.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o force.o pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.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 linear_response.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o bse.o acfdt.o chi.o sydmat.o fftw3d.o fft3dlib.o /opt/mathlibs/fftw/3.2.2/lib/libfftw3.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o -L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x2a17): undefined reference to `rdatab_'
main.f90:(.text+0x1744b): undefined reference to `rdatab_'
main.f90:(.text+0x17657): undefined reference to `rdatab_'
main.f90:(.text+0x1940d): undefined reference to `wforce_'
main.f90:(.text+0x1b001): undefined reference to `rdatab_'
main.f90:(.text+0x27233): undefined reference to `wforce_'
main.f90:(.text+0x27a97): undefined reference to `wforce_'
main.f90:(.text+0x27e94): undefined reference to `wforce_'
main.f90:(.text+0x28626): undefined reference to `wforce_'
main.f90:(.text+0x2a9d5): undefined reference to `wforce_'
main.f90:(.text+0x2b097): undefined reference to `reopen_'
main.f90:(.text+0x2b7d3): undefined reference to `reopen_'
main.f90:(.text+0x2bd03): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x1f): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x547): undefined reference to `nitems_'
poscar.f90:(.text+0x940): undefined reference to `nitems_'
poscar.f90:(.text+0xb52): undefined reference to `nitems_'
poscar.f90:(.text+0xed2): undefined reference to `nitems_'
poscar.f90:(.text+0x11a8): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x1475): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x5b9b): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_.':
pseudo.f90:(.text+0x7347): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x15f): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x178): undefined reference to `rdatab_'
constrmag.f90:(.text+0x480): undefined reference to `rdatab_'
constrmag.f90:(.text+0xa4e): undefined reference to `rdatab_'
constrmag.f90:(.text+0xbed): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0xccc4): more undefined references to `rdatab_' follow
metagga.o: In function `setxcmeta_mp_xc_meta_reader_':
metagga.f90:(.text+0x1f4): undefined reference to `strip_'
metagga.f90:(.text+0x200): undefined reference to `upper_'
metagga.f90:(.text+0x404): undefined reference to `rdatab_'
metagga.f90:(.text+0x55a): undefined reference to `rdatab_'
metagga.f90:(.text+0x6ef): undefined reference to `rdatab_'
metagga.f90:(.text+0xbd3): undefined reference to `rdatab_'
egrad.o: In function `egrad_mp_egrad_reader_':
egrad.f90:(.text+0x14e): undefined reference to `rdatab_'
rhfatm.o:rhfatm.f90:(.text+0xc52): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x2ca4f): undefined reference to `strip_'
core_rel.f90:(.text+0x2cb97): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2ccfc): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2ce4d): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2cfb5): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2d120): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x2d24a): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x1de): undefined reference to `strip_'
reader.f90:(.text+0x2f9): undefined reference to `rdatab_'
reader.f90:(.text+0x445): undefined reference to `rdatab_'
reader.f90:(.text+0x5c7): undefined reference to `rdatab_'
reader.f90:(.text+0x637): undefined reference to `strip_'
reader.f90:(.text+0x646): undefined reference to `lower_'
reader.f90:(.text+0x74f): undefined reference to `rdatab_'
reader.f90:(.text+0x8b3): undefined reference to `rdatab_'
reader.f90:(.text+0x95d): undefined reference to `strip_'
reader.f90:(.text+0x96f): undefined reference to `lower_'
reader.f90:(.text+0xab5): undefined reference to `rdatab_'
reader.f90:(.text+0xbfe): undefined reference to `rdatab_'
reader.f90:(.text+0xd4a): undefined reference to `rdatab_'
reader.f90:(.text+0xe99): undefined reference to `rdatab_'
reader.f90:(.text+0xfec): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1151): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x97e2): undefined reference to `strip_'
reader.f90:(.text+0x99f3): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x14b): undefined reference to `rdatab_'
writer.f90:(.text+0x2b2): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x74): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x4fc6): undefined reference to `nitems_'
fileio.f90:(.text+0x5017): undefined reference to `subwrd_'
fileio.f90:(.text+0x5036): undefined reference to `chkint_'
fileio.f90:(.text+0x50af): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x5538): undefined reference to `nitems_'
fileio.f90:(.text+0x5597): undefined reference to `subwrd_'
fileio.f90:(.text+0x55b9): undefined reference to `chkint_'
fileio.f90:(.text+0x564d): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0x6ffe): undefined reference to `nitems_'
fileio.f90:(.text+0x7054): undefined reference to `subwrd_'
fileio.f90:(.text+0x7076): undefined reference to `chkint_'
fileio.f90:(.text+0x710a): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1be): undefined reference to `rdatab_'
fock.f90:(.text+0x357): undefined reference to `rdatab_'
fock.f90:(.text+0x4d2): undefined reference to `rdatab_'
fock.f90:(.text+0x656): undefined reference to `rdatab_'
fock.f90:(.text+0x7be): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x926): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x101c): undefined reference to `strip_'
fock.f90:(.text+0x1028): undefined reference to `upper_'
fock.f90:(.text+0x112c): undefined reference to `rdatab_'
fock.f90:(.text+0x128a): undefined reference to `rdatab_'
fock.f90:(.text+0x1442): undefined reference to `rdatab_'
fock.f90:(.text+0x165d): undefined reference to `rdatab_'
fock.f90:(.text+0x1827): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x199e): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x3ee3): undefined reference to `strip_'
fock.f90:(.text+0x3eef): undefined reference to `lower_'
fock.f90:(.text+0x415b): undefined reference to `rdatab_'
fock.f90:(.text+0x42ad): undefined reference to `rdatab_'
fock.f90:(.text+0x4408): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x5252): undefined reference to `wforce_'
dimer_heyden.o: In function `dimer_heyden_mp_dimer_read_input_.':
dimer_heyden.f90:(.text+0x7cfb): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x7e46): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x7f9b): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x810d): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x8268): undefined reference to `rdatab_'
dimer_heyden.o:dimer_heyden.f90:(.text+0x83c6): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x4e7b): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x814b): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0xf3b): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x2d87): undefined reference to `wforce_'
electron.f90:(.text+0x371b): undefined reference to `rdatab_'
electron.f90:(.text+0x5031): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x552c): undefined reference to `wforce_'
electron_all.f90:(.text+0x60fc): undefined reference to `rdatab_'
electron_all.f90:(.text+0x671b): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x496): undefined reference to `wforce_'
pardens.f90:(.text+0xaa1): undefined reference to `wforce_'
pardens.f90:(.text+0xdfb): undefined reference to `clean_'
pardens.f90:(.text+0xe03): undefined reference to `nxtfru_'
pardens.f90:(.text+0xec3): undefined reference to `clean_'
pardens.f90:(.text+0xecb): undefined reference to `nxtfru_'
pardens.f90:(.text+0x138b): undefined reference to `nxtfru_'
pardens.f90:(.text+0x194b): undefined reference to `wforce_'
pardens.f90:(.text+0x4130): undefined reference to `wforce_'
pardens.f90:(.text+0x42ed): undefined reference to `wforce_'
pardens.f90:(.text+0x438a): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x4d4b): undefined reference to `wforce_'
pardens.f90:(.text+0x4f33): undefined reference to `nxtfru_'
pardens.f90:(.text+0x5223): undefined reference to `rdatab_'
pardens.f90:(.text+0x530e): undefined reference to `rdatab_'
pardens.f90:(.text+0x5707): undefined reference to `wforce_'
pardens.f90:(.text+0x57ed): undefined reference to `rdatab_'
pardens.f90:(.text+0x5e23): undefined reference to `rdatab_'
pardens.f90:(.text+0x62f8): undefined reference to `wforce_'
pardens.f90:(.text+0x6387): undefined reference to `wforce_'
pardens.f90:(.text+0x6416): undefined reference to `wforce_'
pardens.f90:(.text+0x64f2): undefined reference to `rdatab_'
pardens.f90:(.text+0x69c1): undefined reference to `wforce_'
pardens.f90:(.text+0x6a99): undefined reference to `rdatab_'
pardens.f90:(.text+0x6b32): undefined reference to `wforce_'
pardens.f90:(.text+0x6c0a): undefined reference to `rdatab_'
pardens.f90:(.text+0x6c9e): undefined reference to `wforce_'
pardens.f90:(.text+0x6e08): undefined reference to `rdatab_'
pardens.f90:(.text+0x7485): undefined reference to `wforce_'
pardens.f90:(.text+0x7575): undefined reference to `rdatab_'
pardens.f90:(.text+0x7d1a): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0x8f3b): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x107): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0xf0): undefined reference to `rdatab_'
optics.f90:(.text+0x287): undefined reference to `rdatab_'
optics.f90:(.text+0x456): undefined reference to `rdatab_'
optics.f90:(.text+0x5e2): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x2f2): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x4637): undefined reference to `wforce_'
elinear_response.f90:(.text+0xe7c6): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0xfbbe): undefined reference to `wforce_'
elinear_response.f90:(.text+0x118ae): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x14324): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x1449a): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x14603): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x1476c): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x148d5): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x14a3e): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x105e7): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x105fe): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0x8bd): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x28f6): undefined reference to `wforce_'
linear_response.f90:(.text+0x30e2): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x3e6e): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x148): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x3a6e): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x4420): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0x617d): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x3649): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x3fcf): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x520d): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x3bb7): undefined reference to `rdatab_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x147): undefined reference to `rdatab_'
chi.f90:(.text+0x28b): undefined reference to `rdatab_'
chi.f90:(.text+0x404): undefined reference to `rdatab_'
chi.f90:(.text+0x570): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0x6dc): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_set_gw_from_algo_.':
chi.f90:(.text+0x346f): undefined reference to `strip_'
chi.f90:(.text+0x3476): undefined reference to `lower_'
chi.f90:(.text+0x347d): undefined reference to `length_'
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0xa15a): undefined reference to `wforce_'
chi.f90:(.text+0xdac7): undefined reference to `wforce_'
make: *** [vasp] Error 1
Could you help me? Thank you!
System: ubuntu 10.04 32bit
complier: ifort 11
mathlib: intel mkl 10
My makefile:
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# 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
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL*** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# 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)
#-----------------------------------------------------------------------
# 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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -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 -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
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------
# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
# BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
# BLAS= /opt/libs/libgoto/libgoto.so
BLAS=-L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
# LAPACK, simplest use vasp.5.lib/lapack_double
LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
#LAPACK= -L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking, nothing is required (usually)
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
#FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D = fftw3d.o fft3dlib.o /opt/mathlibs/fftw/3.2.2/lib/libfftw3.a
#=======================================================================
# MPI section, uncomment the following lines until
# general rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------
#FC=mpif77
#FCL=$(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 (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
# -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
# -DMPI_BLOCK=8000
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------
#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
#SCA= $(SCA_)/libscalapack.a \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)
# 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
#-----------------------------------------------------------------------
# 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 xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.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 paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.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 linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o
INC=
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
poscar.o: poscar.inc poscar.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 are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used
fft3dlib.o : fft3dlib.F
$(CPP)
$(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 -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
make:
.....................
.....................
rm -f vasp
ifort -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 xclib.o xclib_grad.o radial.o pseudo.o mgrid.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.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 paw.o mkpoints_full.o charge.o dipol.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o steep.o chain.o dyna.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o force.o pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.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 linear_response.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o bse.o acfdt.o chi.o sydmat.o fftw3d.o fft3dlib.o /opt/mathlibs/fftw/3.2.2/lib/libfftw3.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o -L/opt/intel/Compiler/11.1/075/mkl/lib/32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x2a17): undefined reference to `rdatab_'
main.f90:(.text+0x1744b): undefined reference to `rdatab_'
main.f90:(.text+0x17657): undefined reference to `rdatab_'
main.f90:(.text+0x1940d): undefined reference to `wforce_'
main.f90:(.text+0x1b001): undefined reference to `rdatab_'
main.f90:(.text+0x27233): undefined reference to `wforce_'
main.f90:(.text+0x27a97): undefined reference to `wforce_'
main.f90:(.text+0x27e94): undefined reference to `wforce_'
main.f90:(.text+0x28626): undefined reference to `wforce_'
main.f90:(.text+0x2a9d5): undefined reference to `wforce_'
main.f90:(.text+0x2b097): undefined reference to `reopen_'
main.f90:(.text+0x2b7d3): undefined reference to `reopen_'
main.f90:(.text+0x2bd03): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x1f): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x547): undefined reference to `nitems_'
poscar.f90:(.text+0x940): undefined reference to `nitems_'
poscar.f90:(.text+0xb52): undefined reference to `nitems_'
poscar.f90:(.text+0xed2): undefined reference to `nitems_'
poscar.f90:(.text+0x11a8): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x1475): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x5b9b): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_.':
pseudo.f90:(.text+0x7347): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x15f): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x178): undefined reference to `rdatab_'
constrmag.f90:(.text+0x480): undefined reference to `rdatab_'
constrmag.f90:(.text+0xa4e): undefined reference to `rdatab_'
constrmag.f90:(.text+0xbed): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0xccc4): more undefined references to `rdatab_' follow
metagga.o: In function `setxcmeta_mp_xc_meta_reader_':
metagga.f90:(.text+0x1f4): undefined reference to `strip_'
metagga.f90:(.text+0x200): undefined reference to `upper_'
metagga.f90:(.text+0x404): undefined reference to `rdatab_'
metagga.f90:(.text+0x55a): undefined reference to `rdatab_'
metagga.f90:(.text+0x6ef): undefined reference to `rdatab_'
metagga.f90:(.text+0xbd3): undefined reference to `rdatab_'
egrad.o: In function `egrad_mp_egrad_reader_':
egrad.f90:(.text+0x14e): undefined reference to `rdatab_'
rhfatm.o:rhfatm.f90:(.text+0xc52): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x2ca4f): undefined reference to `strip_'
core_rel.f90:(.text+0x2cb97): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2ccfc): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2ce4d): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2cfb5): undefined reference to `rdatab_'
core_rel.f90:(.text+0x2d120): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x2d24a): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x1de): undefined reference to `strip_'
reader.f90:(.text+0x2f9): undefined reference to `rdatab_'
reader.f90:(.text+0x445): undefined reference to `rdatab_'
reader.f90:(.text+0x5c7): undefined reference to `rdatab_'
reader.f90:(.text+0x637): undefined reference to `strip_'
reader.f90:(.text+0x646): undefined reference to `lower_'
reader.f90:(.text+0x74f): undefined reference to `rdatab_'
reader.f90:(.text+0x8b3): undefined reference to `rdatab_'
reader.f90:(.text+0x95d): undefined reference to `strip_'
reader.f90:(.text+0x96f): undefined reference to `lower_'
reader.f90:(.text+0xab5): undefined reference to `rdatab_'
reader.f90:(.text+0xbfe): undefined reference to `rdatab_'
reader.f90:(.text+0xd4a): undefined reference to `rdatab_'
reader.f90:(.text+0xe99): undefined reference to `rdatab_'
reader.f90:(.text+0xfec): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1151): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x97e2): undefined reference to `strip_'
reader.f90:(.text+0x99f3): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x14b): undefined reference to `rdatab_'
writer.f90:(.text+0x2b2): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x74): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x4fc6): undefined reference to `nitems_'
fileio.f90:(.text+0x5017): undefined reference to `subwrd_'
fileio.f90:(.text+0x5036): undefined reference to `chkint_'
fileio.f90:(.text+0x50af): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x5538): undefined reference to `nitems_'
fileio.f90:(.text+0x5597): undefined reference to `subwrd_'
fileio.f90:(.text+0x55b9): undefined reference to `chkint_'
fileio.f90:(.text+0x564d): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0x6ffe): undefined reference to `nitems_'
fileio.f90:(.text+0x7054): undefined reference to `subwrd_'
fileio.f90:(.text+0x7076): undefined reference to `chkint_'
fileio.f90:(.text+0x710a): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1be): undefined reference to `rdatab_'
fock.f90:(.text+0x357): undefined reference to `rdatab_'
fock.f90:(.text+0x4d2): undefined reference to `rdatab_'
fock.f90:(.text+0x656): undefined reference to `rdatab_'
fock.f90:(.text+0x7be): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x926): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x101c): undefined reference to `strip_'
fock.f90:(.text+0x1028): undefined reference to `upper_'
fock.f90:(.text+0x112c): undefined reference to `rdatab_'
fock.f90:(.text+0x128a): undefined reference to `rdatab_'
fock.f90:(.text+0x1442): undefined reference to `rdatab_'
fock.f90:(.text+0x165d): undefined reference to `rdatab_'
fock.f90:(.text+0x1827): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x199e): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x3ee3): undefined reference to `strip_'
fock.f90:(.text+0x3eef): undefined reference to `lower_'
fock.f90:(.text+0x415b): undefined reference to `rdatab_'
fock.f90:(.text+0x42ad): undefined reference to `rdatab_'
fock.f90:(.text+0x4408): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x5252): undefined reference to `wforce_'
dimer_heyden.o: In function `dimer_heyden_mp_dimer_read_input_.':
dimer_heyden.f90:(.text+0x7cfb): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x7e46): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x7f9b): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x810d): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x8268): undefined reference to `rdatab_'
dimer_heyden.o:dimer_heyden.f90:(.text+0x83c6): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x4e7b): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x814b): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0xf3b): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x2d87): undefined reference to `wforce_'
electron.f90:(.text+0x371b): undefined reference to `rdatab_'
electron.f90:(.text+0x5031): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x552c): undefined reference to `wforce_'
electron_all.f90:(.text+0x60fc): undefined reference to `rdatab_'
electron_all.f90:(.text+0x671b): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x496): undefined reference to `wforce_'
pardens.f90:(.text+0xaa1): undefined reference to `wforce_'
pardens.f90:(.text+0xdfb): undefined reference to `clean_'
pardens.f90:(.text+0xe03): undefined reference to `nxtfru_'
pardens.f90:(.text+0xec3): undefined reference to `clean_'
pardens.f90:(.text+0xecb): undefined reference to `nxtfru_'
pardens.f90:(.text+0x138b): undefined reference to `nxtfru_'
pardens.f90:(.text+0x194b): undefined reference to `wforce_'
pardens.f90:(.text+0x4130): undefined reference to `wforce_'
pardens.f90:(.text+0x42ed): undefined reference to `wforce_'
pardens.f90:(.text+0x438a): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x4d4b): undefined reference to `wforce_'
pardens.f90:(.text+0x4f33): undefined reference to `nxtfru_'
pardens.f90:(.text+0x5223): undefined reference to `rdatab_'
pardens.f90:(.text+0x530e): undefined reference to `rdatab_'
pardens.f90:(.text+0x5707): undefined reference to `wforce_'
pardens.f90:(.text+0x57ed): undefined reference to `rdatab_'
pardens.f90:(.text+0x5e23): undefined reference to `rdatab_'
pardens.f90:(.text+0x62f8): undefined reference to `wforce_'
pardens.f90:(.text+0x6387): undefined reference to `wforce_'
pardens.f90:(.text+0x6416): undefined reference to `wforce_'
pardens.f90:(.text+0x64f2): undefined reference to `rdatab_'
pardens.f90:(.text+0x69c1): undefined reference to `wforce_'
pardens.f90:(.text+0x6a99): undefined reference to `rdatab_'
pardens.f90:(.text+0x6b32): undefined reference to `wforce_'
pardens.f90:(.text+0x6c0a): undefined reference to `rdatab_'
pardens.f90:(.text+0x6c9e): undefined reference to `wforce_'
pardens.f90:(.text+0x6e08): undefined reference to `rdatab_'
pardens.f90:(.text+0x7485): undefined reference to `wforce_'
pardens.f90:(.text+0x7575): undefined reference to `rdatab_'
pardens.f90:(.text+0x7d1a): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0x8f3b): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x107): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0xf0): undefined reference to `rdatab_'
optics.f90:(.text+0x287): undefined reference to `rdatab_'
optics.f90:(.text+0x456): undefined reference to `rdatab_'
optics.f90:(.text+0x5e2): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x2f2): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x4637): undefined reference to `wforce_'
elinear_response.f90:(.text+0xe7c6): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0xfbbe): undefined reference to `wforce_'
elinear_response.f90:(.text+0x118ae): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x14324): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x1449a): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x14603): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x1476c): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x148d5): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x14a3e): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x105e7): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x105fe): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0x8bd): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x28f6): undefined reference to `wforce_'
linear_response.f90:(.text+0x30e2): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x3e6e): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x148): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x3a6e): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x4420): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0x617d): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x3649): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x3fcf): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x520d): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x3bb7): undefined reference to `rdatab_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x147): undefined reference to `rdatab_'
chi.f90:(.text+0x28b): undefined reference to `rdatab_'
chi.f90:(.text+0x404): undefined reference to `rdatab_'
chi.f90:(.text+0x570): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0x6dc): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_set_gw_from_algo_.':
chi.f90:(.text+0x346f): undefined reference to `strip_'
chi.f90:(.text+0x3476): undefined reference to `lower_'
chi.f90:(.text+0x347d): undefined reference to `length_'
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0xa15a): undefined reference to `wforce_'
chi.f90:(.text+0xdac7): undefined reference to `wforce_'
make: *** [vasp] Error 1
Could you help me? Thank you!