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Dear all,

I tried to compile vasp4.6 on IBM Power6 with makefile.pwr6.64 and encountered fellowing problem:

xlf_r: 1501-228 (W) input file ../vasp.4.lib/linpack_double.o not found
xlf_r: 1501-228 (W) input file ../vasp.4.lib/lapack_double.o not found
make: 1254-004 The error code from the last command is 252.
Could you give me some suggestions?


Attached below is the makefile:

.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for RS 6000/ SP2, SP3 and possibly SP4
#
# on some systems the file mpif.h is located somewhere in the default
# include search path.
# Copying the mpif.h file to the local directory and converting it
# to f90 style does not work (because the system wide mpif.h file
# is included). One solution is to rename the mpif.h file to mpif90.h.
# If the new mpi routines (parallel_new.tar) are used only the file
# pm.inc must be changed accordingly.
#
# Attention:
# =======================
# present default optimisation is -O3, but you might try -O4 as well
#
# several files are optimized less aggressive (see bottom of the makefile),
# since agressive optimisation of those files caused VASP to bomb
# in one or the other compiler version
# because it was impossible to keep track of which file is not
# properly compiled by which version, all files that
# are problematic in one or the other version are compiled
# with lower optimisation
#
# ZHEEVX is not working properly, so please uncomment the line
# #define USE_ZHEEVX
# in subrot.F and wavepre_noio.F
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f
SUFFIX=.f

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpxlf -qfree=f90 -q64
FCL=$(FC)

#-----------------------------------------------------------------------
# C-preprocessor define any of the flags given below
# MPI generate parallel version
# NGZhalf charge density reduced in Z direction
# wNGZhalf gamma point only reduced in Z direction
# CACHE_SIZE 5001 for SP3 and Power 3
# 32768 for 550,590,3CT
# 8001 595/397 quad word systems
# scaLAPACK use scaLAPACK
#-----------------------------------------------------------------------
CPP = /usr/ccs/lib/cpp -P -DHOST=\"SP2/3/4\" -DMPI -DNGZhalf \
-Dessl \
-Duse_collective \
-DCACHE_SIZE=5001 $*.F >$*.f

#-----------------------------------------------------------------------
# general fortran flags, none required
#-----------------------------------------------------------------------

FFLAGS =

#-----------------------------------------------------------------------
# optimization:
# optimise for the machine on which the code is compiled
#-----------------------------------------------------------------------

OFLAG = -O3 -qarch=pwr6 -qtune=pwr6
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH = none
OBJ_NOOPT = none
DEBUG = -g
INCS =
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# maybe one need to set an include path (usually not required)
#-----------------------------------------------------------------------

#-----------------------------------------------------------------------
# options for linking
# the following option increases the size of the data frame
# the default makefile does not include support for scaLAPACK
# since problems with scaLAPACK were reported
#
#-----------------------------------------------------------------------
LINK = -Wl,-bD:1000000000

MPI = -L/usr/lpp/ppe.poe/lib/ -lmpi
SCALAPACK = -lscalapack -lpblas -lblacs -ltools
#mfSCALAPACK =
#SCALAPACK = -lblas
LIB = -lessl -L../vasp.4.lib -L ../../NETLIB/ -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o \
$(MPI) $(SCALAPACK)
# -lblas $(MPI)

#-----------------------------------------------------------------------
# specify 3d-fft to be used with VASP
#-----------------------------------------------------------------------
FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \
constant.o jacobi.o main_mpi.o scala.o \
asa.o lattice.o poscar.o ini.o setex.o radial.o \
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
nonl.o nonlr.o dfast.o choleski2.o \
mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \
tet.o hamil.o steep.o \
chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \
ebs.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
edtest.o electron.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o \
elpol.o setlocalpp.o aedens.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:
-rm -f *.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.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
$(CPP)
$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
$(CPP)
$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
$(CPP)
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
$(CPP)
$(SUFFIX).o:
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules
#-----------------------------------------------------------------------

radial.o: radial.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O2 -c $*$(SUFFIX)

wave.o: wave.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O2 -c $*$(SUFFIX)

metagga.o: metagga.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O2 -c $*$(SUFFIX)

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

paw.o: paw.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O1 -c $*$(SUFFIX)

pseudo.o: pseudo.F
$(CPP)
$(FC) $(FFLAGS) $(INCS) -O1 -c $*$(SUFFIX)

you have to compile the code in vasp.4.lib first (and check whether the path to the respective library files is set appropriately in your makefile