<div>hi, </div>
<div>do you have arch.make file for parallel compilation ?<br> </div>
<div> </div>
<div>regards,</div>
<div> </div>
<div>hai-ping<br> </div>
<div><span class="gmail_quote">On 10/31/06, <b class="gmail_sendername">Skon S.</b> <<a href="mailto:skonny@gmail.com">skonny@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi chemxl,<br><br>Please find below my arch.make files for intel cpu 32 bit running on<br>Linux box;<br>1) compile with ifort version
9.1 and intel's MKL version 9.0_beta<br><br>2) compile with g95 and non-optimised lapack/blas.<br><br>I would recommend you to use MKL instead of non-optimised lapack/blas<br>because MKL is much faster. (you can download from intel website for
<br>free). Lastly according to siesta mailing list, MKL version 8 have a lot<br>of problems for siesta but I have no problem with v9.0_beta.<br><br>I hope this help<br>Skon<br><br><br>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
<br>1)<br><br>SIESTA_ARCH=Skon-A13<br>#<br>FC=ifort<br>FC_ASIS=$(FC)<br><br>FFLAGS= -funroll-loops<br>FFLAGS_DEBUG= -g<br>LDFLAGS= -static<br><br>ARFLAGS_EXTRA=<br><br>FCFLAGS_fixed_f=<br>FCFLAGS_free_f90=<br>FPPFLAGS_fixed_F=
<br>FPPFLAGS_free_F90=<br><br>GUIDE=/opt/intel/mkl/9.0_beta/lib/32/libguide.a<br>LAPACK=/opt/intel/mkl/9.0_beta/lib/32/libmkl_lapack.a<br>BLAS=/opt/intel/mkl/9.0_beta/lib/32/libmkl_ia32.a<br><br>LIBS=$(LAPACK) $(BLAS) $(G2C) $(GUIDE) -lpthread -lsvml
<br><br>#NETCDF_LIBS=/home/sirichan/software/maths-lib/libnetcdf.a<br>#NETCDF_INTERFACE=libnetcdf_f90.a<br>#DEFS_CDF=-DCDF<br>#<br>#LAPACK=/home/sirichan/software/maths-lib/lapack_LINUX.a<br>#BLAS=/home/sirichan/software/maths-lib/blas_LINUX.a
<br>#<br>MPI_INTERFACE=<br>MPI_INCLUDE=<br>DEFS_MPI=<br>#<br>#LIBS= $(NETCDF_LIBS) $(LAPACK) $(BLAS)<br>RANLIB=echo<br>SYS=bsd<br>DEFS= $(DEFS_CDF) $(DEFS_MPI)<br>#<br>.F.o:<br> $(FC) -c $(FFLAGS) $(DEFS) $<<br>
.f.o:<br> $(FC) -c $(FFLAGS) $<<br>.F90.o:<br> $(FC) -c $(FFLAGS) $(DEFS) $<<br>.f90.o:<br> $(FC) -c $(FFLAGS) $<<br>#<br><br>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
<br>2)<br><br>SIESTA_ARCH=Skon-A13<br>#<br>FC=g95<br>FC_ASIS=$(FC)<br>#<br>FFLAGS= -g -funroll-all-loops -O3<br>#FFLAGS_DEBUG= -g<br>LDFLAGS= -g -funroll-all-loops -O3<br>COMP_LIBS=<br>TRANSPORTFLAGS= -g -funroll-all-loops -O3
<br>#<br>NETCDF_LIBS=/home/sirichan/software/maths-lib/libnetcdf.a<br>NETCDF_INTERFACE=libnetcdf_f90.a<br>DEFS_CDF=-DCDF<br>#<br>LAPACK=/home/sirichan/software/maths-lib/lapack_LINUX.a<br>BLAS=/home/sirichan/software/maths-lib/blas_LINUX.a
<br>#<br>MPI_INTERFACE=<br>MPI_INCLUDE=<br>DEFS_MPI=<br>#<br>LIBS= $(NETCDF_LIBS) $(LAPACK) $(BLAS)<br>RANLIB=echo<br>SYS=bsd<br>DEFS= $(DEFS_CDF) $(DEFS_MPI)<br>#<br>.F.o:<br> $(FC) -c $(FFLAGS) $(DEFS) $<<br>.f.o:
<br> $(FC) -c $(FFLAGS) $<<br>.F90.o:<br> $(FC) -c $(FFLAGS) $(DEFS) $<<br>.f90.o:<br> $(FC) -c $(FFLAGS) $<<br><br>On Mon, 2006-10-30 at 15:17 +0800, 陈学龙 wrote:<br>> Hello Alex and All,
<br>><br>> I am using intel cpu +ifort (intel fortran fortran compiler 8.0) +lapack (<a href="http://www.netlib.org/lapack/index.html">http://www.netlib.org/lapack/index.html</a>).<br>> I have changed them according to the reading me in the SMEAGOL package.
<br>><br>> here is the error message :<br>> [cxl@localhost Src]$ make<br>> Compilation architecture to be used: intel<br>> If this is not what you want, create the right<br>> arch.make file using the models in Sys
<br>><br>> Hit ^C to abort...<br>><br>> ==> Information about compiler and flags<br>> sed "s/SIESTA_ARCH/intel/g" version.F90 > temp0.F<br>> sed "s/FFLAGS/ /g" temp0.F > temp.F90
<br>> ifort -c -O2 -tpp7 -axN -mp1 -arch -fp temp.F90<br>><br>> (cd ../linpack; ifort -c -O2 *.f; \<br>> ar -rv linpack.smeagol.a *.o; \<br>> mv linpack.smeagol.a /home/cxl/smeagol1.0//NETransport//Src)
<br>> a - dcabs1.o<br>> a - izamax.o<br>> a - zaxpy.o<br>> a - zgedi.o<br>> a - zgefa.o<br>> a - zscal.o<br>> ifort -o smeagol.1.2S-32bit \<br>> -Bstatic precision.o atom.o atmparams.o atmfuncs.o
listsc.o memoryinfo.o<br>> n<br>> umbvect.o parallel.o sorting.o atomlist.o ionew.o atm_types.o old_atmfuncs.o<br>> radi<br>> al.o parsing.o alloc.o phonon.o spher_harm.o periodic_table.o version.o<br>> basis_type
<br>> s.o pseudopotential.o basis_specs.o sys.o basis_io.o chemical.o xml.o writewave.o<br>> arw.o atomlwf.o bands.o bessph.o cgwf.o chkdim.o chkgmx.o chempot.o coceri.o<br>> conj<br>> gr.o constr.o coxmol.o
cross.o denmat.o detover.o dfscf.o dhscf.o diagon.o<br>> digcel.<br>> o fft3d.o diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagpol.o diagsprl.o<br>> dipole.o<br>> dismin.o dnaefs.o dot.o dynamics.o efield.o egandd.o
ener3.o extrapol.o<br>> extrapolo<br>> n.o fermid.o fixed.o forhar.o gradient.o grdsam.o hsparse.o idiag.o initatom.o<br>> in<br>> itdm.o inver.o iodm.o iohs.o iolwf.o iorho.o ioxv.o ipack.o kgrid.o kgridinit.o
<br>> ki<br>> nefsm.o ksv.o ksvinit.o madelung.o matel.o meshmatrix.o memory.o meshsubs.o<br>> minvec<br>> .o mulliken.o naefs.o neighb.o nlefsm.o on_subs.o ordern.o outcell.o outcoor.o<br>> ove<br>> rfsm.o
paste.o pdos.o pdosg.o pdosk.o phirphi.o pixmol.o plcharge.o timestamp.o<br>> pr<br>> opor.o pulayx.o ranger.o ran3.o recipes.o reclat.o redata.o redcel.o reinit.o<br>> reor<br>> d.o rhoofd.o rhoofdsp.o rhooda.o
savepsi.o shaper.o timer.o vmb.o vmat.o vmatsp.o<br>> volcel.o xc.o xijorb.o cellxc.o cdiag.o rdiag.o cgvc.o iocg.o ioeig.o iofa.o<br>> iokp.<br>> o iomd.o repol.o typecell.o ofc.o poison.o readsp.o radfft.o siesta.o
io.o<br>> spin_in<br>> it.o coor.o transfer.o broadcast_basis.o sig.o eggbox.o linpack.o bsd.o libfdf.a<br>> \<br>> leads_complex.o negf.o identify.o diagonal_alex.o misc.o selfenergy.o<br>> gaule<br>
> g.o transm.o invert.o decimate_leads.o gensvd.o rank.o negfk.o negf2g.o negf2k.o<br>> l<br>> ocaldos.o gaucheb.o linpack.smeagol.a dmbk.o emt2g.o emt2k.o emtg.o emtk.o<br>> em<br>> trans.o bulktrans.o
vmattr.o vvbias.o hsleads.o hsl.o hslk.o reademtr.o pasbias.o<br>> shifth.o absdiff.o\<br>> \<br>> -L/usr/lib -lm -lc -L/opt/inter_fc_80/lib -lsvml<br>> -L/usr/lib/gcc-l<br>> ib/i386-redhat-linux/3.2.2 -lg2c
<br>> /usr/bin/ld: cannot open linpack.smeagol.a: ûǸļĿ¼<br>> make: *** [siesta] Error 1<br>><br>><br>> Here is the arch.make :<br>> SIESTA_ARCH=intel<br>> #<br>> FC=ifort<br>> FC_ASIS=$(FC)<br>
><br>><br>> FFLAGS= -O2 -tpp7 -axN -mp1 -arch -fp<br>> LDFLAGS= -Bstatic<br>> TRANSPORTFLAGS= -c -O2<br>><br>><br>> SOURCE_DIR=/home/cxl/smeagol1.0//NETransport/<br>> EXEC = smeagol.1.2S-32bit
<br>><br>><br>><br>><br>> DEFS_CDF=<br>> MPI_INTERFACE=<br>> MPI_INCLUDE=<br>> DEFS_MPI=<br>><br>><br>><br>><br>> LIBS= -L/usr/lib -lm -lc\<br>> -L/opt/inter_fc_80/lib -lsvml \
<br>> -L/usr/lib/gcc-lib/i386-redhat-linux/3.2.2 -lg2c<br>> LAPACK = -L/usr/lib -llapack -lblas<br>> -L/usr/lib/gcc-lib/i386-redhat-linux/3.2.2 -lg2c<br>> LAPACK = -L/usr/lib -llapack -lblas<br>>
<br>><br>> RANLIB=echo<br>><br>><br>> SYS=bsd<br>><br>><br>> DEFS= $(DEFS_CDF) $(DEFS_MPI)<br>> #<br>> .F.o:<br>> $(FC) -c $(FFLAGS) $(DEFS) $<<br>> .f.o:<br>> $(FC) -c $(FFLAGS) $<
<br>> .F90.o:<br>> $(FC) -c $(FFLAGS) $(DEFS) $<<br>> .f90.o:<br>> $(FC) -c $(FFLAGS) $<<br>><br>><br>> #<br>><br>> I would appreciate any advice you give me . Thanks in advance.
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