Installation problem with vasp 5.2 on IBM AIX5.2 OS
Posted: Tue Jun 05, 2012 9:29 am
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.
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.