Makefile for vasp.5.2.11 build with IBM mpxlf90 compiler for IBM Power 6 cluster AIX os
Posted: Tue Dec 14, 2010 3:47 pm
Dear All,
Prof. WA Hofer provided the following Makefile for us to use on SciNet.
The IBM mpxlf90 fortran compiler with MPI wrappers requires several modules be de-optimized (see end of makefile).
For posterity, here is the Makefile.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for SciNet (IBM P6 cluster with IBM xlf90 compiler)
# using mpxlf90 wrapper for MP interface
# edited by WA Hofer from
# Makefile for IBM p690 (HLRN) parallel
# $Id: makefile.hlrn,v 1.2 2005/11/04 14:42:40 bzfbbk Exp $
# supplied by Bernd Kallies <kallies@zib.de>
#
# NB See special compilation rules for individual modules at bottom
# of the Makefile. These set by WA Hofer to simulate INTEL
# compiler options (VASP5 works under INTEL, needs special treatments
# to work with mpxlf90).
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f
SUFFIX=.f
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC = mpxlf90 -qfree=f90
F77 = mpxlf
FCL = $(FC)
#-----------------------------------------------------------------------
# C-preprocessor define any of the flags given below
# MPI generate parallel version
# NGZhalf charge density reduced in X direction
# wNGZhalf gamma point only reduced in X 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 -DUSE_ZHEEVX -DCACHE_SIZE=5001 -Dessl \
-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGZhalf \
$*.F >$*$(SUFFIX)
#-----------------------------------------------------------------------
# general fortran flags, none required
#-----------------------------------------------------------------------
FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto -qcheck -qsave=all
#FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto
#FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto -qsave=all
#-----------------------------------------------------------------------
# optimization:
# optimise for the machine on which the code is compiled
#-----------------------------------------------------------------------
OFLAG_0 = -O0
OFLAG_1 = -O1
OFLAG_2 = -O2 -qstrict
OFLAG_3 = -O3 -qarch=auto -qstrict
OFLAG_4 = -O4 -qstrict -qhot
DEBUG = -g -qfullpath
INCS =
OFLAG = $(OFLAG_3)
#OFLAG = $(DEBUG)
INLINE = $(OFLAG)
pseudo.o: OFLAG = $(OFLAG_0)
paw.o: OFLAG = $(OFLAG_1)
#-----------------------------------------------------------------------
# options for linking
# the following option increases the size of the data frame
#-----------------------------------------------------------------------
# see if removing the next line helps execution
#LINK = -bmaxdata:0x80000000 -bmaxstack:0x10000000
#LIB = -Lvasp.5.lib -ldmy -lessl -L/aws/numerics/lapack -llapack
# add next line from vasp.4.6 Makefile
# WA Hofer prefers to use "static" linking - gives a more stable build
LINK = -q64 -static -bnoquiet
LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -lessl -L/usr/local/lib -llapack
#LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -lessl
#-----------------------------------------------------------------------
# specify 3d-fft to be used with VASP
# fft3dessl is usually fastest on the IBM, however fft3dfurth comes
# very close and faster for 2^n
#-----------------------------------------------------------------------
FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
!FFT3D = fftmpi.o fftmpi_map.o fftw3d.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 \
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 Lebedev-Laikov.o stockholder.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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o mlwf.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.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 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
#-----------------------------------------------------------------------
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
#radial.o : radial.F
# $(CPP)
# $(FC) -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -O2 -c $*$(SUFFIX)
fftmpi_map.o : fftmpi_map.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
dos.o : dos.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
electron.o: electron.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
paw.o: paw.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
++++++++++++++++++++++++++++++++++++++++++++++++++++++
<span class='smallblacktext'>[ Edited ]</span>
Prof. WA Hofer provided the following Makefile for us to use on SciNet.
The IBM mpxlf90 fortran compiler with MPI wrappers requires several modules be de-optimized (see end of makefile).
For posterity, here is the Makefile.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++
.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for SciNet (IBM P6 cluster with IBM xlf90 compiler)
# using mpxlf90 wrapper for MP interface
# edited by WA Hofer from
# Makefile for IBM p690 (HLRN) parallel
# $Id: makefile.hlrn,v 1.2 2005/11/04 14:42:40 bzfbbk Exp $
# supplied by Bernd Kallies <kallies@zib.de>
#
# NB See special compilation rules for individual modules at bottom
# of the Makefile. These set by WA Hofer to simulate INTEL
# compiler options (VASP5 works under INTEL, needs special treatments
# to work with mpxlf90).
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f
SUFFIX=.f
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC = mpxlf90 -qfree=f90
F77 = mpxlf
FCL = $(FC)
#-----------------------------------------------------------------------
# C-preprocessor define any of the flags given below
# MPI generate parallel version
# NGZhalf charge density reduced in X direction
# wNGZhalf gamma point only reduced in X 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 -DUSE_ZHEEVX -DCACHE_SIZE=5001 -Dessl \
-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGZhalf \
$*.F >$*$(SUFFIX)
#-----------------------------------------------------------------------
# general fortran flags, none required
#-----------------------------------------------------------------------
FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto -qcheck -qsave=all
#FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto
#FFLAGS = -qmaxmem=-1 -qarch=auto -qtune=auto -qcache=auto -qinitauto -qsave=all
#-----------------------------------------------------------------------
# optimization:
# optimise for the machine on which the code is compiled
#-----------------------------------------------------------------------
OFLAG_0 = -O0
OFLAG_1 = -O1
OFLAG_2 = -O2 -qstrict
OFLAG_3 = -O3 -qarch=auto -qstrict
OFLAG_4 = -O4 -qstrict -qhot
DEBUG = -g -qfullpath
INCS =
OFLAG = $(OFLAG_3)
#OFLAG = $(DEBUG)
INLINE = $(OFLAG)
pseudo.o: OFLAG = $(OFLAG_0)
paw.o: OFLAG = $(OFLAG_1)
#-----------------------------------------------------------------------
# options for linking
# the following option increases the size of the data frame
#-----------------------------------------------------------------------
# see if removing the next line helps execution
#LINK = -bmaxdata:0x80000000 -bmaxstack:0x10000000
#LIB = -Lvasp.5.lib -ldmy -lessl -L/aws/numerics/lapack -llapack
# add next line from vasp.4.6 Makefile
# WA Hofer prefers to use "static" linking - gives a more stable build
LINK = -q64 -static -bnoquiet
LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -lessl -L/usr/local/lib -llapack
#LIB = -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -lessl
#-----------------------------------------------------------------------
# specify 3d-fft to be used with VASP
# fft3dessl is usually fastest on the IBM, however fft3dfurth comes
# very close and faster for 2^n
#-----------------------------------------------------------------------
FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
!FFT3D = fftmpi.o fftmpi_map.o fftw3d.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 \
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 Lebedev-Laikov.o stockholder.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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o mlwf.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.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 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
#-----------------------------------------------------------------------
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
#radial.o : radial.F
# $(CPP)
# $(FC) -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -O2 -c $*$(SUFFIX)
fftmpi_map.o : fftmpi_map.F
$(CPP)
$(FC) -O1 -c $*$(SUFFIX)
dos.o : dos.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
electron.o: electron.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
paw.o: paw.F
$(CPP)
$(FC) -O2 -qstrict -c $*$(SUFFIX)
++++++++++++++++++++++++++++++++++++++++++++++++++++++
<span class='smallblacktext'>[ Edited ]</span>