Hi,
We built siesta-2.0 on our IBM P595 a few months ago, here is the file
make.arch we used, perhaps the file
is also useful on your computer system, some paths in the file need some
modification before the file can be
used:
----------------------------------------------------------------------------------------------
#
# 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=ibmp3-mpi
FPP=
FPP_OUTPUT=
FC=mpxlf_r
RANLIB=ranlib
SYS=ibm
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS= -O3 -qarch=auto -qtune=auto -qcache=auto -qmaxmem=16000 -qnolm
-qnosave -qstrict -q
64
FPPFLAGS= -WF,-DFC_HAVE_ABORT
LDFLAGS= -q64
ARFLAGS_EXTRA= -X64
FCFLAGS_fixed_f=-qfixed -qsuffix=cpp=f
FCFLAGS_free_f90=-qfree=f90 -qsuffix=f=f90
FPPFLAGS_fixed_F=-qfixed -qsuffix=cpp=F
FPPFLAGS_free_F90=-qfree=f90 -qsuffix=cpp=F90
BLAS_LIBS= -lessl
LAPACK_LIBS= /usr/local/lapack_64/liblapack.a
BLACS_LIBS= /usr/local/lapack_64/blacsCinit_MPI-p595-0.a
/usr/local/lapack_64/blacs_MPI-p595-0.a \
/usr/local/lapack_64/blacsF77init_MPI-p595-0.a
SCALAPACK_LIBS=/usr/local/lapack_64/libscalapack.a
COMP_LIBS=libnetcdf_f90.a
NETCDF_LIBS=/package/chem/amber9/src/netcdf/lib/libnetcdf.a
DEFS_CDF=-WF,-DCDF
LIBS= $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(SCALAPACK_LIBS)
$(NETCDF_LIBS)
#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE= /usr/lpp/ppe.poe/include
DEFS_MPI=-WF,-DMPI
DEFS=$(DEFS_CDF) $(DEFS_MPI)
#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) $(DEFS) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $(DEFS) $<
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
----------------------------------------------------------------------
Make sure everything is built with 64-bit.
Good luck
Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC
Jacques Plevert ??:
Dear Siesta users:
We are having problems compiling siesta-2.0 on IBM p575 Power5 (see below).
We would really appreciate any hint or suggestion from you.
Thank you in advance.
Best Regards,
Jacques
=============================================
I get the follow error when I compile siesta:-
mpxlf -O3 -qarch=auto -qtune=auto -qcache=auto -qstrict -q64
-bmaxdata:0x1000000000 -qnosave -qzerosize -qextern=numroc:NUMROC -o siesta
/usr/lib/libscalapack.a /usr/lib/libpessl.a /usr/lib/blacs_MPI-AIX-0.a
/usr/lib/blacsCinit_MPI-AIX-0.a /usr/lib/blacsF77init_MPI-AIX-0.a
/usr/lib/libblacs.a /usr/lib/liblapack311.a /usr/lib/libblas.a
/usr/lib/blasAIX.a automatic_cell.o arw.o atomlwf.o bands.o bessph.o
cgwf.o chkdim.o chkgmx.o chempot.o coceri.o constr.o coxmol.o cross.o
denmat.o denmatlomem.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 efield.o egandd.o ener3.o
ener3lomem.o extrapol.o extrapolon.o fixed.o fsiesta.o gradient.o
gradientlomem.o grdsam.o hsparse.o idiag.o initatom.o initdm.o inver.o
iodm.o iohs.o iolwf.o iozm.o ipack.o iopipes.o kgrid.o kgridinit.o
kinefsm.o ksv.o ksvinit.o linpack.o madelung.o matel.o meshmatrix.o
memory.o meshsubs.o m_check_supercell.o mulliken.o minvec.o naefs.o
neighb.o ordern.o outcell.o outcoor.o paste.o pdos.o pdosg.o pdosk.o
pdoskp.o phirphi.o pixmol.o plcharge.o propor.o pulayx.o ranger.o ran3.o
reclat.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
cgvc_zmatrix.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
atm_transfer.o broadcast_basis.o eggbox.o dsyevds.o zheevds.o optical.o
phirphi_opt.o reoptical.o transition_rate.o initparallel.o setspatial.o
setatomnodes.o uncell.o cart2frac.o obc.o precision.o sys.o m_cell.o
recipes.o files.o spatial.o parallel.o parallelsubs.o parsing.o chemical.o
xcmodo atom.o atmparams.o m_mpi_utils.o
m_fdf_global.o m_history.o m_iorho.o atmfuncs.o listsc.o memoryinfo.o
m_memory.o numbvect.o sorting.o atomlist.o atm_types.o old_atmfuncs.o
radial.o m_smearing.o alloc.o phonon.o spher_harm.o periodic_table.o
version.o timestamp.o basis_types.o xml.o pseudopotential.o basis_specs.o
basis_io.o onmod.o densematrix.o writewave.o on_subs.o fermid.o m_broyddj.o
electrostatic.o mneighb.o globalise.o siesta_cmlsubs.o siesta_cml.o
units.o zmatrix.o m_broyden_mixing.o forhar.o m_walltime.o m_wallclock.o
m_iostruct.o nlefsm.o overfsm.o conjgr.o conjgr_old.o redata.o
m_broyddj_nocomm.o broyden_optim.o ioxv.o dynamics.o md_out.o xlf.o
pxf.o libfdf.a libwxml.a libxmlparser.a libmpi_f90.a
/usr/lib/libscalapack.a /usr/lib/libpessl.a /usr/lib/blacs_MPI-AIX-0.a
/usr/lib/blacsCinit_MPI-AIX-0.a /usr/lib/blacsF77init_MPI-AIX-0.a
/usr/lib/libblacs.a /usr/lib/liblapack311.a /usr/lib/libblas.a
/usr/lib/blasAIX.a
ld: 0711-317 ERROR: Undefined symbol: .descinit
ld: 0711-317 ERROR: Undefined symbol: .numroc
ld: 0711-317 ERROR: Undefined symbol: .pzgemr2d
ld: 0711-317 ERROR: Undefined symbol: .pzhegvx
ld: 0711-317 ERROR: Undefined symbol: .pztrsm
ld: 0711-317 ERROR: Undefined symbol: .pzgemm
ld: 0711-317 ERROR: Undefined symbol: .pzheevd
ld: 0711-317 ERROR: Undefined symbol: .pzheevx
ld: 0711-317 ERROR: Undefined symbol: .pzhemm
ld: 0711-317 ERROR: Undefined symbol: .pzhengst
ld: 0711-317 ERROR: Undefined symbol: .pzpotrf
ld: 0711-317 ERROR: Undefined symbol: .indxg2p
ld: 0711-317 ERROR: Undefined symbol: .pjlaenv
ld: 0711-317 ERROR: Undefined symbol: .iceil
ld: 0711-317 ERROR: Undefined symbol: .pdgemr2d
ld: 0711-317 ERROR: Undefined symbol: .pdsygvx
ld: 0711-317 ERROR: Undefined symbol: .pdtrsm
ld: 0711-317 ERROR: Undefined symbol: .pdgemm
ld: 0711-317 ERROR: Undefined symbol: .pdsyevd
ld: 0711-317 ERROR: Undefined symbol: .pdsyevx
ld: 0711-317 ERROR: Undefined symbol: .pdsymm
ld: 0711-317 ERROR: Undefined symbol: .pdsyngst
ld: 0711-317 ERROR: Undefined symbol: .pdpotrf
ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more
information.
make: The error code from the last command is 8.
Stop.
merlin01:root:/apps/acad/siesta-2.0.1/Src:>
However I have already included scalapack library during the compiling and I
still have these undefine symbol which can be found in the scalapack
library.
Pls kindly give me some hint so that I can carry on. Thanks.
