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Installation problem with vasp 5.2 on IBM AIX5.2 OS

Posted: Tue Jun 05, 2012 9:29 am
by akuritu
Hi,
I am trying to install parallel version of vasp 5.2 on SMP System from IBM
P595/690*.
But it seems that mpxlf complier is not able to compile the all vasp files.

here is my makefile.


.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for RS 6000/ SP2, SP3 and possibly SP4
# you might also try the makefile.hlrn supplied by Bernd Kallies <kallies@zib.de>
#
#
# 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 was not working properly with some version
# if you have problems remove
# #define USE_ZHEEVX
# from subrot.F, davidson.F and wavepre_noio.F
#
#-----------------------------------------------------------------------

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

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpxlf -qfree=f90
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
"Makefile" 218 lines, 8227 characters
#-----------------------------------------------------------------------
CPP = /usr/ccs/lib/cpp -P -DHOST=\"SP2/3/4\" -DMPI -DNGZhalf \
-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=auto
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
SCALAPACK =
LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o ../vasp.5.lib/lapack_double.o \
-lessl $(SCALAPACK) $(MPI)

#-----------------------------------------------------------------------
# specify 3d-fft to be used with VASP
#-----------------------------------------------------------------------
FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.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 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 \
metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o egrad.o pawsym.o pawfock.o pawlhf.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.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) -02 -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)

______________________________________________
And i am getting following error.

mpxlf -qfree=f90 -O3 -qarch=auto -c LDApU.f
"LDApU.f", line 223.11: 1514-220 (S) Module symbol file for module pseudo is in a format not recognized by this compiler. Please compile the module with this compiler.
1501-511 Compilation failed for file LDApU.f.
make: 1254-004 The error code from the last command is 1.


Stop.


Please help me in this regard .
Thanks in advance.

Re: Installation problem with vasp 5.2 on IBM AIX5.2 OS

Posted: Wed Sep 04, 2024 12:34 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP