[Smeagol-discuss] compile problem
Ivan Rungger
runggeri at tcd.ie
Fri Oct 10 10:18:14 IST 2008
Dear Kun Tao,
the error message just says that the file version.F90 is missing. This
file is only present in siesta-1.3f1p, but not in siesta-1.3p. There is
also a note about this in the smeagol README file, so if you want to
compile smeagol with siesta-1.3p you have to edit the makefile by hand
as described in the README. But generally I suggest to compile smeagol
with siesta-1.3f1p.
Cheers,
Ivan
ktao wrote:
> Hi, all,
>
> I tried to compile Smeagol on IBM Power6 and failed at the begin:
>
> Information about compiler and flags
> sed "s/SIESTA_ARCH/ibmp4-mpi/g" version.F90 > temp0.F90
> sed: 0602-419 Cannot find or open file version.F90.
> make: 1254-004 The error code from the last command is 2.
>
> Could you give me some suggestion? Thank you in advance.
>
> Attached below is my arch.make and Makefile.
>
> Best wishes,
> Kun Tao
>
>
> ------------------------------------------------------------------------
>
> #
> # This file is part of the SIESTA package.
> #
> # Copyright (c) Fundacion General Universidad Autonoma de Madrid:
> # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal
> # and J.M.Soler, 1996-2006.
> #
> # Use of this software constitutes agreement with the full conditions
> # given in the SIESTA license, as signed by all legitimate users.
> #
> .SUFFIXES:
> .SUFFIXES: .f .F .o .a .f90 .F90
>
> SIESTA_ARCH=ibmp4-mpi
>
> FPP=
> FPP_OUTPUT=
> FC=mpxlf_r
> RANLIB=ranlib
>
> SYS=ibm_pessl
>
> SP_KIND=4
> DP_KIND=8
> KINDS=$(SP_KIND) $(DP_KIND)
>
> SOURCE_DIR=/u/ktao/smeagol
> EXEC =smeagol
>
> # FFLAGS=-qzerosize -O0 -qarch=auto -qtune=auto -qcache=auto -qnolm -q64
> FFLAGS=-O3 -q64 -qnosave -qlargepage -qipa -qarch=pwr4 -qtune=pwr4 -qcache=auto -qmaxmem=-1 -qzerosize
> FPPFLAGS=-WF,-DMPI -WF,-DGRID_DP -WF,-DBROYDEN_DP -WF,-DON_DP
> LDFLAGS=-b64 -q64 -O5 -qlargepage -qipa -qarch=pwr4 -qtune=pwr4 -qcache=auto -bloadmap:map -qstrict -bnoquiet -qmexmem=-1 -lmpi_r -lesslsmp -lpesslsmp -lblacssmp
>
> RANLIB=ranlib
> ARFLAGS_EXTRA= -X 32_64
>
> #FCFLAGS_fixed_f= -qstrict
> #FCFLAGS_free_f90=-qstrict -qfree=f90 -qsuffix=f=f90
> #FPPFLAGS_fixed_F=-qstrict
> #FPPFLAGS_free_F90=-qstrict -qfree=f90 #-qsuffix=cpp=F90
>
> LAPACK=-L/afs/ipp/@sys/lib -llapack-essl -lessl -lpessl
> SCALAPACK_LIBS=-L/afs/ipp/@sys/lib -lscalapack /afs/ipp/@sys/lib/blacsF77init_MPI-POWER4-0.a /afs/ipp/@sys/lib/blacs_MPI-POWER4-0.a -lessl -lpessl
>
> COMP_LIBS=linalg.a
>
> LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(COMP_LIBS) $(NETCDF_LIBS)
>
> #SIESTA needs an F90 interface to MPI
> #This will give you SIESTA's own implementation
> #If your compiler vendor offers an alternative, you may change
> #to it here.
> MPI_INTERFACE=libmpi_f90.a
> MPI_INCLUDE=/usr/lpp/ppe.poe/include
>
> #Dependency rules are created by autoconf according to whether
> #discrete preprocessing is necessary or not.
> .F.o:
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
> .F90.o:
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<
> .f.o:
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
> .f90.o:
> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
>
> ------------------------------------------------------------------------
>
> #Makefile for siesta
> #
> .SUFFIXES: .f .F .o .a .f90 .F90
> #
> #
> VPATH= ./ : ../NETransport/ : ../Interface : ../smeagolpack
> #
> default: what siesta gen-basis
> #
> include arch.make
> #
> # Uncomment the following line for debugging support
> #
> #FFLAGS=$(FFLAGS_DEBUG)
> #
> what:
> @echo
> @echo "Compilation architecture to be used: ${SIESTA_ARCH}"
> @echo "If this is not what you want, create the right"
> @echo "arch.make file using the models in Sys"
> @echo
> @echo "Hit ^C to abort..."
> @sleep 2
> #
> SYSOBJ=$(SYS).o
> #
> # Note that machine-specific files are now in top Src directory.
> #
> OBJS = arw.o atomlwf.o bands.o bessph.o cgwf.o chkdim.o chkgmx.o \
> chempot.o coceri.o conjgr.o constr.o coxmol.o cross.o \
> denmat.o detover.o dfscf.o dhscf.o diagon.o digcel.o fft3d.o \
> diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagpol.o \
> diagsprl.o dipole.o dismin.o dnaefs.o dot.o dynamics.o \
> efield.o egandd.o ener3.o extrapol.o extrapolon.o \
> fermid.o fixed.o forhar.o gradient.o grdsam.o \
> hsparse.o idiag.o initatom.o initdm.o inver.o \
> iodm.o iohs.o iolwf.o iorho.o ioxv.o ipack.o \
> kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o \
> madelung.o matel.o meshmatrix.o memory.o meshsubs.o \
> minvec.o mulliken.o naefs.o neighb.o nlefsm.o \
> on_subs.o ordern.o outcell.o outcoor.o overfsm.o \
> paste.o pdos.o pdosg.o pdosk.o phirphi.o pixmol.o plcharge.o \
> timestamp.o propor.o pulayx.o \
> ranger.o ran3.o recipes.o reclat.o redata.o redcel.o\
> reinit.o reord.o rhoofd.o rhoofdsp.o rhooda.o \
> savepsi.o shaper.o timer.o \
> vmb.o vmat.o vmatsp.o volcel.o xc.o xijorb.o \
> cellxc.o cdiag.o rdiag.o \
> cgvc.o iocg.o ioeig.o iofa.o iokp.o iomd.o repol.o typecell.o \
> ofc.o poison.o readsp.o radfft.o \
> siesta.o io.o\
> spin_init.o coor.o transfer.o\
> broadcast_basis.o sig.o eggbox.o linpack.o
>
> #
> FDF=libfdf.a
> $(FDF):
> (cd fdf ; $(MAKE) module)
> #
> # Routines using fdf calls.
> #
> dhscf.o initdm.o iodm.o iohs.o iolwf.o iorho.o grdsam.o : $(FDF)
> recoor.o outcoor.o ioxv.o kgrid.o kgridinit.o ksv.o : $(FDF)
> redata.o siesta.o diagon.o pdos.o plcharge.o: $(FDF)
> coor.o cgvc.o iocg.o ioeig.o iofa.o iokp.o iomd.o repol.o ofc.o : $(FDF)
> readsp.o eggbox.o reademtr.o : $(FDF)
> #
> atom.o basis_specs.o: $(FDF)
> gen-basis.o: $(FDF)
>
> TRANSPORTOBJ= leads_complex.o negf.o identify.o \
> diagonal_alex.o misc.o selfenergy.o gauleg.o transm.o \
> invert.o decimate_leads.o gensvd.o rank.o negfk.o negf2g.o \
> negf2k.o localdos.o gaucheb.o
>
> INTERFACEOBJ = dmbk.o emt2g.o emt2k.o emtg.o emtk.o emtrans.o \
> bulktrans.o vmattr.o vvbias.o hsleads.o hsl.o hslk.o \
> reademtr.o pasbias.o shifth.o absdiff.o
>
> TRANSPORT=NETransport
> $(TRANSPORT): $(TRANSPORTOBJ)
>
> INTERFACE=Smeagol_Siesta
> $(INTERFACE): $(INTERFACEOBJ)
>
> # If you don't want to use your own LINPACK subroutines
> # you should comment the lines below
> #
>
> #LINPACK=linpack
> #$(LINPACK):
> # (cd ../linpack; $(FC) $(TRANSPORTFLAGS) *.f; \
> # ar -rv linpack *.o; \
> # mv linpack $(SOURCE_DIR)/Src)
>
> #LINPACKOBJ = dcabs1.o zgedi.o zgefa.o
> #dcabs1.o zgedi.o zgefa.o : $(LINPACK)
>
> # If want to use SIESTA provided LINPACK subroutines
> # contained in file linpack.F you should uncomment
> # the lines below
> #
>
> #LINPACKOBJ=linpack.o
> #LINPACK=linpack
> #$(LINPACK): $(LINPACKOBJ)
>
> # If you wish to provide your own lapack driver
> # subroutines you should uncomment the following lines
> #
> #SMEAGOLLAPACK = lapack.smeagol.a
> #$(SMEAGOLLAPACK):
> # (cd ../smeagolpack; $(FC) $(TRANSPORTFLAGS) *.f;\
> # ar -rv lapack.smeagol.a *.o; \
> # mv lapack.smeagol.a $(SOURCE_DIR)/Src)
>
> #SMEAGOLPACKOBJ = zsytf2.o zsytrf.o zsytri.o ieeeck.o ilaenv.o zgebal.o
> #SMEAGOLPACKOBJ = zsytf2.o zsytrf.o zsytri.o
>
> #SMEAGOLLAPACK = Smeagol_lapack
> #$(SMEAGOLLAPACK) : $(SMEAGOLPACKOBJ)
>
> # If you wish to use vendor specific lapack driver
> # subroutines you should uncomment the following lines
> #
> #SMEAGOLLAPACK = $(LAPACK)
> #SMEAGOLPACKOBJ= zsytf2.o zsytrf.o zsytri.o ieeeck.o ilaenv.o zgebal.o
>
> # This is crude but will have to do for now.
> # Note : precision must be the first module
> #
> MOD_OBJS=precision.o atom.o atmparams.o atmfuncs.o listsc.o \
> memoryinfo.o numbvect.o parallel.o sorting.o \
> atomlist.o ionew.o atm_types.o old_atmfuncs.o radial.o parsing.o\
> alloc.o phonon.o spher_harm.o periodic_table.o version.o \
> basis_types.o pseudopotential.o basis_specs.o sys.o basis_io.o\
> chemical.o xml.o writewave.o
> COM_OBJS=$(OBJS) $(SYSOBJ)
> ALL_OBJS=$(MOD_OBJS) $(COM_OBJS)
> #
> arw.o: ionew.o
> initatom.o: basis_specs.o basis_types.o basis_io.o
> atom.o: basis_types.o
> basis_specs.o: pseudopotential.o basis_types.o chemical.o
> basis_types.o: pseudopotential.o atmparams.o
> atom.o initatom.o transfer.o plcharge.o : old_atmfuncs.o
> basis_types.o atom.o old_atmfuncs.o atmfuncs.o: atmparams.o
> atomlwf.o dhscf.o dnaefs.o : atmfuncs.o
> efield.o matel.o mulliken.o outcoor.o : atmfuncs.o
> overfsm.o shaper.o : atmfuncs.o
> atomlist.o : atmfuncs.o
> kinefsm.o naefs.o nlefsm.o overfsm.o : atmfuncs.o
> siesta.o : atmfuncs.o phonon.o ordern.o hsparse.o
> redata.o : phonon.o
> dfscf.o hsparse.o : atmfuncs.o listsc.o
> rhoofd.o rhoofdsp.o vmat.o vmatsp.o vmattr.o : listsc.o
> hsparse.o minvec.o : sorting.o
> chempot.o : numbvect.o
> memory.o : memoryinfo.o
> dhscf.o dfscf.o forhar.o rhooda.o rhoofd.o rhoofdsp.o : meshsubs.o
> vmat.o vmatsp.o vmattr.o vvbias.o: meshsubs.o
> dfscf.o rhoofd.o rhoofdsp.o vmat.o vmatsp.o vmattr.o : meshmatrix.o
> siesta.o: atomlist.o
> old_atmfuncs.o atomlist.o siesta.o atom.o: ionew.o
> coor.o: atomlist.o
> radial.o: xml.o
> atm_types.o: radial.o
> transfer.o: atm_types.o atmfuncs.o radial.o periodic_table.o
> atmfuncs.o: atm_types.o radial.o
> old_atmfuncs.o atmfuncs.o matel.o: spher_harm.o
> #
> diag2g.o diag2k.o diagg.o diagk.o diagkp.o diagsprl.o ionew.o: sys.o
> atmfuncs.o atom.o basis_specs.o: sys.o
> chkdim.o coor.o diagpol.o matel.o old_atmfuncs.o periodic_table.o: sys.o
> pdos.o: xml.o atmfuncs.o atomlist.o
> propor.o spher_harm.o pseudopotential.o: sys.o
> redata.o dhscf.o: sys.o
> #----------------------------------------------------
> matel.o basis_io.o atom.o : radfft.o
> #
> basis_io.o: ionew.o atm_types.o atmfuncs.o radial.o sys.o chemical.o\
> basis_types.o xml.o
> basis_io.o: $(FDF) $(NETCDF_INTERFACE)
> siesta.o bands.o efield.o fixed.o grdsam.o writewave.o: parsing.o
> initdm.o repol.o ksv.o: parsing.o
> #
> siesta.o atomlist.o coor.o dfscf.o matel.o: alloc.o
> #
> broadcast_basis.o: atm_types.o
> atom.o basis_specs.o: periodic_table.o
> #
> $(COM_OBJS): precision.o parallel.o $(MPI_INTERFACE)
> #
> # Interfaces to libraries
> #
> libmpi_f90.a:
> @(cd MPI ; $(MAKE) )
> libnetcdf_f90.a:
> @(cd NetCDF ; $(MAKE) )
> #
> # Libraries that might need to be compiled
> #
> linalg.a: Libs/blas.f Libs/lapack.f
> @echo "==> Compiling linalg.a in Libs..."
> @(cd Libs ; $(MAKE) linalg.a)
> dc_lapack.a: Libs/dc_lapack.f
> @echo "==> Compiling dc_lapack.a in Libs..."
> @(cd Libs ; $(MAKE) dc_lapack.a)
> #
> version:
> @echo
> @echo "==> Information about compiler and flags"
> sed "s/SIESTA_ARCH/${SIESTA_ARCH}/g" version.F90 > temp0.F90
> # sed "s/FFLAGS/${FC} ${LDLAGS}/g" temp0.F90 > temp.F90
> sed "s/FFLAGS/ ${FLAGS}/g" temp0.F90 > temp.F90
> $(FC) -c $(FFLAGS) $(DEFS) temp.F90
> @rm -f temp0.F90 temp.F90
> @mv temp.o version.o
> @echo
>
> siesta: version $(MPI_INTERFACE) $(NETCDF_INTERFACE) $(FDF) \
> $(COMP_LIBS) $(ALL_OBJS) $(TRANSPORT) $(LINPACK) \
> $(INTERFACE) $(SMEAGOLLAPACK)
> $(FC) -o $(EXEC) \
> $(LDFLAGS) $(ALL_OBJS) $(FDF) \
> $(TRANSPORTOBJ) $(LINPACK) $(INTERFACEOBJ)\
> $(MPI_INTERFACE) $(SMEAGOLPACKOBJ)\
> $(NETCDF_INTERFACE) $(COMP_LIBS) $(LIBS)
> #
> GEN-BASIS_OBJS=gen-basis.o basis_types.o precision.o\
> basis_io.o chemical.o transfer.o atm_types.o\
> atmparams.o atmfuncs.o old_atmfuncs.o radial.o spher_harm.o io.o \
> paste.o memoryinfo.o memory.o ionew.o \
> chkdim.o basis_specs.o atom.o periodic_table.o\
> pseudopotential.o dot.o xc.o recipes.o arw.o radfft.o\
> bessph.o sys.o timer.o xml.o $(SYSOBJ)
> # precision must be the first one here...
> gen-basis.o: precision.o atom.o basis_types.o basis_specs.o basis_io.o $(FDF)
> gen-basis: version $(NETCDF_INTERFACE) $(MPI_INTERFACE) $(FDF) \
> $(COMP_LIBS) $(GEN-BASIS_OBJS)
> $(FC) -o gen-basis \
> $(LDFLAGS) $(GEN-BASIS_OBJS) $(MPI_INTERFACE) $(FDF) \
> $(NETCDF_INTERFACE) $(COMP_LIBS) $(LIBS)
> #
> clean:
> @echo "==> Cleaning object, library, and executable files"
> rm -f siesta gen-basis *.o *.a *.pc *.pcl
> rm -f *.mod
> (cd fdf ; $(MAKE) clean)
> @if [ -d MPI ] ; then (cd MPI && $(MAKE) clean ) ; fi
> (cd NetCDF ; $(MAKE) clean )
> (cd Libs ; $(MAKE) clean )
> (cd ../doc/ ; rm -f *.ps *.aux *.log *.toc *.dvi)
> pristine: clean
> cp -fp Include/constr.f .
> #
> cleantransp:
> rm -f $(TRANSPORTOBJ)
> rm -f $(INTERFACEOBJ)
> rm -f $(LINPACKOBJ) $(SMEAGOLPACKOBJ)
>
> doc :
> (cd ../doc/ ; latex smeagol.tex ; latex smeagol.tex; dvips -o smeagol_doc.ps smeagol.dvi)
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Smeagol-discuss mailing list
> Smeagol-discuss at lists.tchpc.tcd.ie
> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
--
=================================================
Ivan Rungger,
School of Physics and CRANN,
Trinity College Dublin,
Dublin 2, IRELAND
Phone: +353-1-8968454
Email: runggeri at tcd.ie
=================================================
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