<DIV><FONT size=2>
<P>Thanks;</P>
<P>I've changed the make.sys like you's</P>
<P># make.sys. Generated from make.sys.in by configure.</P>
<P>CC = mpicc</P>
<P>CCFLAGS = -O3 -fomit-frame-pointer -funroll-loops $(DFLAGS) $(IFLAGS)</P>
<P># See include/defs.h.README for a list of precompilation options</P>
<P># (possible arguments to -D or -U) and their meaning</P>
<P>DFLAGS = -D__LINUX -D__INTEL -D__MPI -D__PARA -D__FFTW -D__LAM -D__USE_INTERNAL_FFTW</P>
<P>FDFLAGS = $(DFLAGS)</P>
<P>IFLAGS = -I. -I../include -I../Modules -I../PW -I../PH</P>
<P>CPP = cpp</P>
<P>CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)</P>
<P>F77 = mpiifort</P>
<P>F90 = mpiifort</P>
<P>FFLAGS = -O2 -unroll -tpp7 -assume byterecl $(IFLAGS)</P>
<P>F77FLAGS = $(FFLAGS)</P>
<P>F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS)</P>
<P>F77FLAGS_NOOPT = -O0</P>
<P>LD = mpiifort -i-static</P>
<P>LDFLAGS = -static-libcxa $(LIBOBJS)</P>
<P>LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a</P>
<P># LIBS must contain the location of all needed external libraries</P>
<P>LIBS = -L/home/wahab/atals -latlas_p4 -L/opt/intel/mkl72/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -L/usr/lib/lam</P>
<P># MYLIB can be one of the following (depending on LIBS):</P>
<P># blas : compile the local copy of blas routines</P>
<P># lapack : compile the local copy of lapack routines</P>
<P># blas_and_lapack : all of the above - use this for a quick test</P>
<P># or if you don't have an optimized blas/lapack library</P>
<P># lapack_ibm : compile only lapack routines not present in IBM ESSL</P>
<P># use this together with IBM ESSL</P>
<P># lapack_t3e : compile only lapack routines not present in T3E scilib</P>
<P># use this together with T3E scilib</P>
<P># lapack_mkl : compile only lapack routines not present in Intel MKL</P>
<P># use this together with Intel MKL</P>
<P>MYLIB =</P>
<P>AR = ar</P>
<P>ARFLAGS = ruv</P>
<P>RANLIB = echo</P>
<P>//////////////////////////////////////</P>
<P>but the line: LIBS = -L/home/wahab/atals -latlas_p4 -L/opt/intel/mkl72/lib/32 -lmkl_lapack -lmkl_ia32</P>
<P>because i think the library in your "/home/akohlmey/lib" is atlas libs; so I added the atlas library with the mkl</P>
<P>since I have the 8.1.20 version of intel complier i used "-static-libcxa $(LIBOBJS)"</P>
<P>make clean;./makedeps.sh make all I got:</P>
<P>make[1]: Entering directory `/home/wahab/pw2.1.2/Modules'</P>
<P>mpiifort -O2 -unroll -tpp7 -assume byterecl -I. -I../include -I../Modules -I../PW -I../PH -nomodule -fpp -D__LINUX -D__INTEL -D__MPI -D__PARA -D__FFTW -D__LAM -D__USE_INTERNAL_FFTW -c io_global.f90</P>
<P>........</P>
<P>........ (making clib, flib is ok)</P>
<P>........ but</P>
<P>all programs in PW/ were compiled but linking them fails:</P>
<P>mpiifort -i-static -o memory.x memory.o add_efield.o add_vuspsi.o addusdens.o addusforce.o addusstress.o allocate_fft.o </P>
<P>allocate_locpot.o allocate_nlpot.o allocate_wfc.o atomic_rho.o atomic_wfc.o bachel.o becmod.o bfgs.o bp_bess.o bp_c_phase.o</P>
<P>bp_calc_btq.o bp_dbess.o bp_qvan3.o bp_radin.o bp_strings.o bp_ylm_q.o c_bands.o c_gemm.o ccalbec.o ccgdiagg.o cdiagh.o</P>
<P>cdiaghg.o cegterg.o cft3.o cft3s.o cft_3.o cft_sgi.o cft_sp.o cft_sun.o cft_t3e.o cfts_3.o cgramg1.o checkallsym.o </P>
<P>checksym.o cinitcgg.o clean_pw.o close_files.o compute_dip.o compute_scf.o constraints_module.o coset.o cryst_to_car.o </P>
<P>cubicsym.o d_matrix.o data_structure.o davcio.o delta_e.o deriv_drhoc.o diis_base.o real_diis_module.o</P>
<P>complex_diis_module.o diropn.o divide.o divide_et_impera.o dndepsilon.o dndtau.o dprojdepsilon.o dprojdtau.o </P>
<P>dqvan2.o drhoc.o dvloc_of_g.o dynamics.o efermig.o efermit.o electrons.o eqvect.o error_handler.o estimate.o ewald.o</P>
<P>ewald_dipole.o fftw.o force_cc.o force_corr.o force_ew.o force_hub.o force_lc.o force_us.o forces.o functionals.o g_psi.o</P>
<P>g_psi_mod.o gen_at_dj.o gen_at_dy.o gen_us_dj.o gen_us_dy.o ggen.o gk_sort.o gradcorr.o gweights.o h_1psi.o h_psi.o </P>
<P>hexsym.o hinit0.o hinit1.o init_ns.o init_paw_1.o init_paw_2.o init_pool.o init_run.o init_us_1.o init_us_2.o init_at_1.o </P>
<P>init_vloc.o input.o interpolate.o io_pot.o ions.o irrek.o iweights.o kpoint_grid.o lchk_tauxk.o linmin.o lsda_functionals.o</P>
<P>make_pointlists.o mix_pot.o mix_rho.o mode_group.o move_ions.o multable.o n_plane_waves.o new_ns.o ns_adj.o newd.o </P>
<P>noncol.o openfil.o ortho.o orthoatwfc.o output_tau.o para.o paw.o potinit.o print_clock_pw.o psymrho.o punch.o pw_gemm.o</P>
<P>pwcom.o qvan2.o rdiaghg.o read_conf_from_file.o read_file.o read_ncpp.o read_pseudo.o readin.o readnewvan.o readvan.o </P>
<P>regterg.o remove_atomic_rho.o reset_k_points.o restart.o restart_from_file.o restart_in_electrons.o restart_in_ions.o </P>
<P>rgen.o rho2zeta.o rotate_wfc.o rotate_wfc_gamma.o ruotaijk.o s_1psi.o s_axis_to_ca.o s_gemm.o s_psi.o save_in_cbands.o</P>
<P>save_in_electrons.o save_in_ions.o scala_cdiag.o scala_cdiaghg.o scala_utils.o scale_h.o scopy_t3e.o seqopn.o </P>
<P>set_fft_dim.o set_hubbard_l.o set_kplusb.o set_kplusq.o set_kup_and_kdw.o set_rhoc.o set_vrs.o setlocal.o setqf.o</P>
<P>setup.o setupkpt.o sgam_at.o sgam_at_mag.o sgam_ph.o sgama.o show_memory.o smallg_q.o spinor.o sph_ind.o startup.o</P>
<P>stop_pw.o stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o stres_loc.o stres_us.o stress.o</P>
<P>struct_fact.o sum_band.o sumkg.o sumkt.o summary.o swap.o symrho.o symtns.o symvect.o symz.o tabd.o trntns.o trnvecc.o</P>
<P>trnvect.o tweights.o update_pot.o updathes.o upf_to_internal.o usnldiag.o v_of_rho.o vcsmd.o vcsubs.o vhpsi.o </P>
<P>vloc_of_g.o vloc_psi.o vpack.o w0gauss.o w1gauss.o wfcinit.o wgauss.o write_config_to_file.o write_ns.o wsweight.o</P>
<P>../Modules/atom.o ../Modules/basic_algebra_routines.o ../Modules/berry_phase.o ../Modules/bfgs_module.o </P>
<P>../Modules/cell_base.o ../Modules/check_stop.o ../Modules/clocks.o ../Modules/constants.o ../Modules/control_flags.o</P>
<P>../Modules/fft_base.o ../Modules/fft_scalar.o ../Modules/fft_types.o ../Modules/functionals.o </P>
<P>../Modules/input_parameters.o ../Modules/io_base.o ../Modules/io_files.o ../Modules/io_global.o </P>
<P>../Modules/ions_base.o ../Modules/kind.o ../Modules/mp_buffers.o ../Modules/mp_global.o ../Modules/mp_wave.o </P>
<P>../Modules/mp.o ../Modules/path_base.o ../Modules/path_formats.o ../Modules/path_variables.o </P>
<P>../Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/parallel_include.o ../Modules/parameters.o </P>
<P>../Modules/parser.o ../Modules/pseudo_types.o ../Modules/read_cards.o ../Modules/read_namelists.o </P>
<P>../Modules/readpseudo.o ../Modules/recvec.o ../Modules/shmem_include.o ../Modules/stick_base.o ../Modules/supercell.o</P>
<P>../Modules/uspp.o ../Modules/version.o ../Modules/wavefunctions.o -static-libcxa ../flib/ptools.a ../flib/flib.a ../clib/clib.a</P>
<P>ld: cannot find -lirc_s</P>
<P>/usr/bin/mpif77: No such file or directory</P>
<P>make[1]: *** [memory.x] Error 1</P>
<P>make[1]: Leaving directory `/home/wahab/pw2.1.2/PW'</P>
<P>make: *** [pw] Error 2</P>
<P>What is tjhe meaning of ld: cannot find -lirc_s ?</P>
<P>thanks</P></FONT><BR><BR><B><I>Axel Kohlmeyer <axel.kohlmeyer@theochem.ruhr-uni-bochum.de></I></B> wrote:
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Tue, 8 Feb 2005, Abdelouahab O. wrote:<BR><BR>AO> Hello<BR>AO> Thanks for your relpay;<BR>AO> This is make.sys<BR><BR>hi,<BR><BR>the current version of pwscf (or Quantum-ESPRESSO) is 2.1.2.<BR>with many new features, bugfixes and improvements.<BR><BR>if you have installed you LAM/MPI properly for the intel<BR>compilers you should be able to just use<BR><BR>CC=mpicc<BR>F77=mpif77<BR>F90=mpif90<BR><BR>alternatively you can try to use <BR>CC=env LAMHCC=icc mpicc<BR>F77=env LAMHF77=ifort mpif77<BR>F90=env LAMHF77=ifort mpif77<BR><BR>using the mpiXXX wrappers will make sure, that you include<BR>the proper headers that are matching your LAM installation.<BR><BR><BR>AO> =======================================================<BR>AO> # make.sys. Generated from make.sys.in by configure.<BR>AO> CC = gcc<BR>AO> CCFLAGS = -O3 -fomit-frame-pointer $(DFLAGS)<BR>AO>
$(IFLAGS)<BR>AO> # See include/machine.h.README for a list of<BR>AO> precompilation options<BR>AO> # (possible arguments to -D or -U) and their meaning<BR>AO> DFLAGS = -D__LINUX -D__INTEL -D__LAM -D__PARA<BR>AO> -DHAS_ZHEGVX -D__FFTW -D__USE_INTERNAL_FFTW<BR>AO> IFLAGS = -I. -I../include -I../Modules -I../PW<BR>AO> -I../PH <BR>AO> CPP = gcc -E<BR>AO> CPPFLAGS = $(DFLAGS) $(IFLAGS)<BR>AO> F77 = ifort<BR>AO> F90 = ifort<BR>AO> FFLAGS = -Vaxlib -O3 -tpp7 $(IFLAGS)<BR>AO> F77FLAGS = $(FFLAGS)<BR>AO> F90FLAGS = $(FFLAGS) -nomodule -fpp $(DFLAGS)<BR>AO> F77FLAGS_NOOPT = -O0<BR>AO> LD = ifort<BR>AO> LDFLAGS = -Vaxlib -O3 -tpp7 $(LIBOBJS) $(LIBS)<BR>AO> LIBOBJS = ../flib/ptools.a ../flib/flib.a<BR>AO> ../clib/clib.a<BR>AO> # LIBS must contain the location of all needed<BR>AO> external libraries<BR>AO> LIBS = -L/opt/intel/mkl72/lib/32<BR>AO> -lmkl_lapack -lmkl_ia32 -lguide -L/usr/lib/lam<BR>AO> # MYLIB can be one of the
following (depending on<BR>AO> LIBS):<BR>AO> # blas : compile the local copy of blas routines<BR>AO> # lapack : compile the local copy of lapack<BR>AO> routines<BR>AO> # blas_and_lapack : all of the above - use this for a<BR>AO> quick test<BR>AO> # or if you don't have an optimized<BR>AO> blas/lapack library<BR>AO> # lapack_ibm : compile only lapack routines not<BR>AO> present in IBM ESSL<BR>AO> # use this together with IBM ESSL<BR>AO> # lapack_t3e : compile only lapack routines not<BR>AO> present in T3E scilib<BR>AO> # use this together with T3E scilib<BR>AO> # lapack_mkl : compile only lapack routines not<BR>AO> present in Intel MKL<BR>AO> # use this together with Intel MKL<BR>AO> MYLIB = lapack_mkl<BR>AO> AR = ar<BR>AO> ARFLAGS = ruv<BR>AO> =======================================================<BR>AO> <BR>AO> And make all gives:<BR>AO> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>AO>
make[1]: Entering directory<BR>AO> `/home1/wahab/pwscf2.0.4/pwscf/Modules'<BR><BR>[...]<BR><BR>AO> fortcom: Warning: mp_wave.f90, line 130: A dummy<BR>AO> argument with an expl<BR>AO> icit INTENT(OUT) declaration is not given an explicit<BR>AO> value. [PW]<BR>AO> SUBROUTINE splitwf ( pw, pwt, ngwl, ig_l2g,<BR>AO> mpime, nproc, root,<BR>AO> comm )<BR>AO> ...........................^<BR>AO> fortcom: Warning: mp_wave.f90, line 23: A dummy<BR>AO> argument with an expli<BR><BR>this looks like a 'feature', that only the recent intel<BR>fortran (and the DEC/Compaq) compilers choke on. this<BR>may have been fixed in the newer releases. i remember<BR>to have seen several of those with version 2.1 which<BR>are now fixed.<BR><BR>AO> -D__USE_INTERNAL_FFTW -c broadcast.f90<BR>AO> fortcom: Error: broadcast.f90, line 146: This name has<BR>AO> already been assigned a data type. <BR>AO> [MPI_DOUBLE_PRECISION]<BR>AO> INTEGER MPI_REAL4,
MPI_DOUBLE_PRECISION,<BR>AO> MPI_REAL16<BR>AO> .........................^<BR>AO> compilation aborted for broadcast.f90 (code 1)<BR>AO> make[1]: *** [broadcast.o] Error 1<BR>AO> make[1]: Leaving directory<BR>AO> `/home1/wahab/pwscf2.0.4/pwscf/PW'<BR>AO> make: *** [pw] Error 2<BR><BR><BR>i cannot reproduce this on my desktop with pwscf v2.0.4,<BR>my installation of LAM/MPI version 7.0.6 and the intel <BR>compiler version 8.1. in my distribution broadcast.f90<BR>only has 41 lines, so your error on line 146 looks <BR>very suspicious. same is for the content, 'MPI_REAL4'<BR>is only present in MPICH installations and not in LAM/MPI.<BR><BR>if you have administrator priviledge on your machine,<BR>you can download my LAM/MPI package as rpm from:<BR>http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi<BR>these rpm are compiled special to be compatible to the intel<BR>compilers as well as g77 or the pgi compilers. you simply need <BR>to use
mpiifort/mpiicc instead of mpif77/mpicc.<BR><BR>regards,<BR>axel.<BR><BR><BR>AO> <BR>AO> --- Paolo Giannozzi <GIANNOZZ@NEST.SNS.IT>a écrit : <BR>AO> > On Sunday 06 February 2005 10:46, Abdelouahab O.<BR>AO> > wrote:<BR>AO> > <BR>AO> > > I have a pc linux cluster with ifort8.0, mkl7.2,<BR>AO> > and<BR>AO> > > LAM7.0.6: the parallel compilation cant be<BR>AO> > finilized<BR>AO> > > using the -D__LAM -D__PARA, the error apppears<BR>AO> > when<BR>AO> > > compiling broadcast.f90<BR>AO> > <BR>AO> > which error?<BR>AO> > _______________________________________________<BR>AO> > Pw_forum mailing list<BR>AO> > Pw_forum@pwscf.org<BR>AO> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>AO> > <BR>AO> <BR>AO> <BR>AO> <BR>AO> <BR>AO> <BR>AO> <BR>AO> <BR>AO> Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! <BR>AO>
Créez votre Yahoo! Mail sur http://fr.mail.yahoo.com/<BR>AO> _______________________________________________<BR>AO> Pw_forum mailing list<BR>AO> Pw_forum@pwscf.org<BR>AO> http://www.democritos.it/mailman/listinfo/pw_forum<BR>AO> <BR>AO> <BR><BR>-- <BR><BR>=======================================================================<BR>Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer@theochem.ruhr-uni-bochum.de<BR>Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673<BR>Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045<BR>D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/<BR>=======================================================================<BR>If you make something idiot-proof, the universe creates a better idiot.<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE></DIV><p>
<hr size=1>
Découvrez le nouveau Yahoo! Mail : <font color="red">250 Mo d'espace</font> de stockage pour vos mails !<br><a href="http://fr.rd.yahoo.com/mail/taglines/*http://fr.rd.yahoo.com/evt=25917/*http://fr.rd.yahoo.com/mail_fr/mail_campaigns/splash/taglines_250/default/*http://fr.promotions.yahoo.com/mail/creer28.html">Créez votre Yahoo! Mail</a>