[CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3

Thu Nov 2 14:08:06 CET 2006

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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