[CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3
Alessandro Curioni
cur at zurich.ibm.com
Thu Nov 2 15:11:18 CET 2006
The problem there is that you have compiled the code in 64 bit mode and
got a lapack compiled in 32 bit mode-
I suggest you to download lapack sources and compile them by yourself on
the machine for 64 bit. - or compile the code for 32bit - taking away
the -q64 flags and the preprocessor directives -DMALLOC8 -DPOINTER8.
Bests -
Alessandro
Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www: www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
"huawj" <huawj at itcc.nju.edu.cn>
Sent by: cpmd-list-bounces at cpmd.org
11/02/2006 02:08 PM
To
"Alessandro Curioni" <cur at zurich.ibm.com>
cc
cpmd-list <cpmd-list at cpmd.org>
Subject
Re: Re: [CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3
Dear Alessandro£¬
¡¡Sorry for a late thank you. I have taken away the PWRLinux keyword from
preprocessor flags
as you suggested. However, I have the following error maessage. And the
config section of the Makefile is also followed. Could you please help me
to fix it?
Thank you very much.
(I feel puzzled.I do have lapack lib install, which is download from
http://aixpdslib.seas.ucla.edu/packages/lapack.html and coped to
/usr/lib.)
===========The error code is:=======================
xlf_r -O3 -qstrict -o ./cpmd.x cpmd.o timetag.o softex.o envir.o
setcnst.o azzero.o control.o control_def.o control_pri.o control_bcast.o
control_test.o header.o inscan.o memory.o freem.o readsr.o timer.o
ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o recpnew.o
recpupf.o ghermit.o detsp.o coninp.o prmem.o setsys.o genxc.o setsc.o
numpw.o cry.o latgen.o recips.o functionals.o lsd_func.o saop.o rinit.o
rinforce.o rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o radin.o
bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o rhopri.o phfac.o wrener.o
rrane.o ranp.o rinitwf.o wrgeo.o rnlsm1.o rnlsm2.o forces.o lowdin.o
rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o hesele.o
noforce.o rhoofr.o vpsi.o nlforce.o rotate.o hnlmat.o ovlap.o dotp.o
fnonloc.o gsize.o csize.o rscpot.o csmat.o ksmat.o vofrho.o vofrhoa.o
vofrhob.o vofrhoh.o vofrhot.o vofrhoc.o initclust.o jacobi.o rnlrh.o
rnlfor.o potfor.o ppener.o reigs.o geofile.o rpiiint.o eicalc.o testex.o
densto.o proja.o atoms.o fitpack.o wv30.o rv30.o wr30wfn.o setbasis.o
nfunc.o gcxctbl.o hfx.o debfor.o rhoofr_c.o jacobi_c.o velocitinp.o
setirec.o compress.o interp3d.o ptheory.o clinbcg.o elstpo.o exterp.o
mulliken.o espchg.o atomc.o eextern.o interpt.o egointer.o fileopen.o
scratch.o forcedr.o initrun.o ldos.o fnlalloc.o dqgalloc.o anneal.o
rnlsm.o vofrhos.o get_addr.o teststore.o loadse.o rnlsmd.o wfnio.o
density_functionals.o sort.o wrintf.o fftnew.o fftmain.o fftutil.o
fftchk.o fftprp.o fft3d.o mltfft.o gfft.o gfftmain.o esslfft.o x1fft.o
hpfft.o ympfft.o t3dfft.o scslfft.o fftwfft.o densrd.o eam_pot.o tauofr.o
vtaupsi.o metafun.o ainitwf.o dginit.o kin_energy.o vpsi_lse.o disortho.o
linalg.o norhoe.o wfopts.o rwfopt.o updwf.o odiis.o pcgrad.o k_updwf.o
k_odiis.o k_forces.o k_hesele.o k_pcgrad.o k_diis_rhofix.o gmopts.o
rgmopt.o fstart.o struc.o empfor.o puttau.o constr.o rrfo.o rbfgs.o
rgdiis.o sdion.o hessin.o hessout.o hessup.o dum2.o detdof.o cnstfc.o
fixcom.o cnstpr.o moverho.o elf.o lsd_elf.o rlbfgs.o rprfo.o adapttol.o
mdpt.o mdmain.o dynit.o shake.o rattle.o resetac.o dispp.o nosalloc.o
noseinit.o nospinit.o noseng.o nosepa.o noseup.o enosmove.o pnosmove.o
ekinpp.o freqs.o printave.o printp.o rekine.o rinvel.o rscvp.o rscve.o
deort.o quenbo.o velupa.o velupi.o posupa.o posupi.o rortog.o rortv.o
crotwf.o noscinit.o prpcnosmove.o prpcmove.o prpnosmove.o prcnosmove.o
ddipo.o kddipo.o opeigr.o opeigr_c.o sample.o sd_wannier.o
wannier_center.o wannier_print.o purge.o wc_dos.o comvel.o rotvel.o
printfor.o meta_hpot.o meta_dyn_def.o meta_colvar.o meta_colvar_inp.o
meta_colvar_util.o meta_exlagr.o meta_exlagr_util.o meta_cv.o
meta_cv_qmmm.o tst2min.o tst2min_inp.o chain_dr.o meta_cell.o
meta_exl_mult.o meta_ex_mul_util.o meta_localizespin.o davidson.o
ksdiag.o vgsortho.o hpsi.o spsi.o gsortho.o rhov1.o secdpt.o secder.o
sdlinres.o sd_ii.o sd_loc2.o sd_nl2.o rnlsm_2d.o nl_res.o sd_loc.o
sd_nl.o rho1ofr.o v1ofrho1.o lr_force.o opt_lr.o lr_upd.o dd_xc.o
eind_ii.o eind_loc.o eind_nl.o lr_in.o lr_xcpot.o lr_ortho.o lr_pcg.o
canon.o lr_tddft.o vibana.o dd_xc_ana.o dd_functionals.o proppt.o
prowfn.o dipo.o lodipo.o exdipo.o cmaos.o difrho.o conduct.o polarise.o
calc_pij.o localize.o jrotation.o orbhard.o ohfd.o ohlr.o specpt.o
td_dav.o td_rdiis.o td_nhdav.o lr_diag.o vhk.o gettrans.o rho1pri.o
rw_linres.o td_force.o tdnlfor.o td_pcg.o orbrot.o vtd2.o stcop.o
afbdr.o td_os.o td_os_berry.o td_prop.o g_loc_util.o wfn_print.o
znum_mat.o g_loc_spread_ide.o g_loc_exp_ide.o g_loc_optim.o
u_upd_spread.o u_upd_exp.o g_loc_dr.o g_loc_exp_sum.o u_upd_exp_sum.o
g_loc_spread_sum.o u_upd_spread_sum.o g_loc_realspace.o g_loc_xyzmat.o
g_loc_opeigr.o efield.o molorb.o molstates.o epr_efg.o core_spect.o
potmed.o readvan.o aainit.o vdbinit.o rhov.o qvan1.o qvan2.o newd.o
rnlfl.o augchg.o nlccset.o copot.o corec.o cofor.o nlccstr.o startpa.o
loadpa.o sumfnl.o glosum.o summat.o my_para.o glomax.o glomin.o groups.o
hipin.o hip.o mtin.o stress.o vlocst.o htrstr.o xcstr.o drhov.o nlsl.o
nlsm1_s.o dqvan2.o dylmr.o ffsum.o qrada_s.o totstr.o putbet.o ranc.o
newcell.o sdcell.o prpt.o prcpmd.o npt_md.o symmetry.o chksym.o symtrz.o
multtb.o molsym.o lsfbtr.o friesner.o friesner_c.o ehpsi.o rrandd.o
updrho.o anderson.o adjmu.o forces_diag.o mddiag.o extrap.o bogol.o
calc_alm.o vbeta.o rhodiis.o rwswap.o frsblk.o frsblk_c.o
mixing_r.o mixing_g.o broyden.o enbandpri.o rkpnt.o k290.o
k290_2.o kpclean.o pi_cntl.o pi_init.o pi_mdpt.o pi_wf.o pi_md.o
pi_diag.o rreadf.o repgen.o fharm.o global.o stagetrans.o pinmtrans.o
getfu.o getfnm.o getgyr.o getcor.o prtgyr.o evirial.o wr_temps.o
pm_cntl.o pm_init.o pm_wf.o pm_gmopts.o cl_init.o mdclas.o readff.o
clas_force.o h0psi1_p.o v1ofrho_p.o fnonloc_p.o mddiag-interaction_p.o
gndstate_p.o legendre_p.o interaction_p.o interaction_manno_p.o
rotate_my_wannier_manno_p.o rotate_my_wannier_para_p.o simple_model_p.o
hess_eta_p.o inr_dr.o lanc_phon_p.o v1xc_p.o hesele_p.o
do_perturbation_p.o zdiis.o pcgrad_p.o odiis_p.o rnlsm_p.o vpsi_p.o
perturbation_p.o eigensystem_p.o phonons_p.o rwfopt_p.o d_mat_p.o
updwf_p.o forces_p.o rhoofr_p.o raman_p.o opeigr_p.o nmr_p.o nmr_util_p.o
nmr_chi_p.o nmr_shift_p.o nmr_current_p.o nmr_para_p.o nmr_full_p.o
nmr_position_p.o util_p.o hardness_p.o respin_p.o response_p.o
restart_p.o pert_kpoint_p.o dnlpdk_p.o rnl_dk_p.o kpert_potential_p.o
up3_p.o friesner_c_p.o matrix_p.o ks_ener_p.o kpert_util_p.o fukui_p.o
mdfile.o epr_p.o epr_current_p.o epr_util_p.o epr_hyp.o epr_dv0.o
epr_effpot.o kdp_diag.o kdp_prep.o kdp_rho.o kdp_stress_kin.o kdpoints.o
rhoofr_kdp.o mm_init.o mm_dim.o mm_qmmm_forcedr.o mm_mdmain.o
mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o
mm_cpmd_ext_pot_f77.o mm_mddiag.o mm_forces_diag.o mm_rho_forcedr.o
td_mm_qmmm_forcedr.o mm_qmmm_forcedr_bs.o vdwin.o vdw.o bs_forces_diag.o
bswfo.o lsforce.o setbsstate.o wrccfl.o mdshop_cp.o mdshop_bo.o
mm_mdshop_cp.o mm_mdshop_bo.o fusion.o rk4ov.o shop_adds.o sysdepend.o
-q64 -L/usr/lib -llapack -lesslsmp -qarch=ppc970 -qsmp=omp
ld: 0711-317 ERROR: Undefined symbol: .dtrtrs
ld: 0711-317 ERROR: Undefined symbol: .dsyev
ld: 0711-317 ERROR: Undefined symbol: .zhegv
ld: 0711-317 ERROR: Undefined symbol: .dgelss
ld: 0711-317 ERROR: Undefined symbol: .zheev
ld: 0711-317 ERROR: Undefined symbol: .zheevx
ld: 0711-317 ERROR: Undefined symbol: .dsyevx
ld: 0711-317 ERROR: Undefined symbol: .dstev
ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more
information.
make: 1254-004 The error code from the last command is 8.
============And the first few lines of the Makefile is:==============
#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IBM-JS20-ESSL-SMP
# Creation of Makefile: Oct 31 2006
# on AIX blade1 3 5 00000162D100
# Author: root
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IBM-JS20-ESSL-SMP
---------------
SRC = .
DEST = .
BIN = .
FFLAGS = -q64 -qmaxmem=32768 -qtune=ppc970 -qarch=ppc970 -qsmp=omp
LFLAGS = -q64 -L/usr/lib -llapack -lesslsmp \
-qarch=ppc970 -qsmp=omp
CFLAGS = -q64 -qarch=ppc970
CPP = /usr/lib/cpp -P
CPPFLAGS = -D__IBM -DLAPACK -DFFT_ESSL -DMALLOC8 -DPOINTER8
NOOPT_FLAG = -O0 -q64
CC = xlc_r -c -O3 -qstrict
FC = xlf_r -c -O3 -qstrict
LD = xlf_r -O3 -qstrict
AR = /usr/bin/ar ruv
#----------------------------------------------------------------------------
# Personal Configuration
#----------------------------------------------------------------------------
#----------------------------------------------------------------------------
# End of Personal Configuration
#----------------------------------------------------------------------------
CFGDEST = .
CFGMACH = IBM-JS20-ESSL-SMP
CFGQMMM =
#
# LIST OF FILES
#
Best regards,
Sincerely yours,
weijie
¡¡¡¡
-----------------------------------------------------
Weijie HUA, Ph. D. candidate
Institute of Theoretical and Computational Chemistry,
Key Laboratory of Mesoscopic Chemistry,
School of Chemistry and Chemical Engineering,
Nanjing University,Nanjing 210093,
P.R.China
Email:huawj at itcc.nju.edu.cn
2006-10-30
-----------------------------------------------------
¡¡
======== 2006-10-30 22:48:18 you wrote£º ========
Weijie,
configure files for JS20 were made thinking to PwrLinux as operating
systems -
in the case of AIX - use -D__IBM -DLAPACK -DFFT_ESSL -DMALLOC8
-DPOINTER8
so take away the PWRLinux keyword from preprocessor flags.
Best Regards,
Alessandro
Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www: www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
"huawj" <huawj at itcc.nju.edu.cn>
Sent by: cpmd-list-bounces at cpmd.org
10/30/2006 03:32 PM
To
"cpmd-list" <cpmd-list at cpmd.org>
cc
Subject
[CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3
Dear All£¬
I tried to compile cpmd on an IBM Blade PPC970 AIX5.3 platform, and got
the error message as follows:
xlc_r -c -O3 -qstrict -D__IBM -DLAPACK -DFFT_ESSL -D__PWRLinux
-DMALLOC8 -DPOINTER8 -q64 -qarch=ppc970 -c ./sysdepend.c
"./sysdepend.c", line 418.9: 1506-025 (S) Operand must be a modifiable
lvalue.
make: 1254-004 The error code from the last command is 1.
Could you please help me with it? Thank you in advance.
Sincerely yours,
weijie
¡¡¡¡
-----------------------------------------------------
Weijie Hua
Institute of Theoretical and Computational Chemistry,
Key Laboratory of Mesoscopic Chemistry,
School of Chemistry and Chemical Engineering,
Nanjing University,Nanjing 210093,
P.R.China
Email:huawj at itcc.nju.edu.cn
2006-10-30
-----------------------------------------------------
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