[Smeagol-discuss] help for installing smeagol
Ivan Rungger
runggeri at tcd.ie
Sat Apr 25 21:36:50 IST 2009
Hello Mingsen,
there is a small but in the negf2k.F and em2k.F, there was an email in
the mailing list about this with the title "compilation problem
intel-mkl" by Kun Tao, where I did also send the bug free versions. You
can find it in the archive of the mailing list.
Cheers,
Ivan
Mingsen Deng wrote:
>
> Hi, Dear all,
>
> Before installing the Smeagol to our cluster, I have tried to install
> it to my personal computer many times. But till now, I did not success.
>
> I have been using a pgf90 compile and the pgf90.make for making
> process. Also the f95 and gfortran had been employed to compile it.
>
> The following is the error informations which I did not find in the
> archive of Smeagol-discuss. Could you give me some advise about this
> problems?
>
> Compilation architecture to be used: nolibs
> If this is not what you want, create the right
> arch.make file using the models in Sys
>
> Hit ^C to abort...
>
> ==> Information about compiler and flags
> sed "s/SIESTA_ARCH/nolibs/g" version.F > temp0.F
> sed "s/FFLAGS/ /g" temp0.F > temp.F
> pgf90 -c -O temp.F
>
> (cd fdf ; make module)
> make[1]: Entering directory `/home/deng/smeagol.1.0b/Src/fdf'
> pgf90 -c -O fdf.f
> pgf90 -c -O parse.f
> pgf90 -O -c fdf_mod.f
> ar qv libfdf.a fdf.o fdf_mod.o parse.o
> ar: creating libfdf.a
> a - fdf.o
> a - fdf_mod.o
> a - parse.o
> echo "do we need to ranlib this? : " libfdf.a
> do we need to ranlib this? : libfdf.a
> cp libfdf.a ..
> make[1]: Leaving directory `/home/deng/smeagol.1.0b/Src/fdf'
> ==> Compiling linalg.a in Libs...
> make[1]: Entering directory `/home/deng/smeagol.1.0b/Src/Libs'
> pgf90 -c -O lapack.f
> pgf90 -c -O dc_lapack.f
> pgf90 -c -O blas.f
> pgf90 -c machine.f
> ar qv linalg.a lapack.o dc_lapack.o blas.o machine.o
> ar: creating linalg.a
> a - lapack.o
> a - dc_lapack.o
> a - blas.o
> a - machine.o
> echo "do we need to ranlib this? : " linalg.a
> do we need to ranlib this? : linalg.a
> mv linalg.a ..
> make[1]: Leaving directory `/home/deng/smeagol.1.0b/Src/Libs'
> pgf90 -c -O precision.F
> pgf90 -c -O sys.F
> pgf90 -c -O pseudopotential.f
> pgf90 -c -O atmparams.f
> pgf90 -c -O basis_types.f
> pgf90 -c -O ionew.F
> pgf90 -c -O spher_harm.f
> pgf90 -c -O old_atmfuncs.f
> pgf90 -c -O parallel.f
> pgf90 -c -O radfft.f
> pgf90 -c -O periodic_table.f
> pgf90 -c -O atom.f
> pgf90 -c -O xml.f
> pgf90 -c -O radial.f
> pgf90 -c -O atm_types.f
> pgf90 -c -O atmfuncs.f
> pgf90 -c -O listsc.f
> pgf90 -c -O memoryinfo.F
> pgf90 -c -O numbvect.f
> pgf90 -c -O sorting.f
> pgf90 -c -O alloc.F90
> pgf90 -c -O atomlist.f
> pgf90 -c -O parsing.f
> pgf90 -c -O phonon.F
> pgf90 -c -O chemical.f
> pgf90 -c -O basis_specs.f
> pgf90 -c -O basis_io.F
> pgf90 -c -O writewave.F
> pgf90 -c -O arw.f
> pgf90 -c -O atomlwf.F
> pgf90 -c -O bands.F
> pgf90 -c -O bessph.f
> pgf90 -c -O cgwf.F
> pgf90 -c -O chkdim.f
> pgf90 -c -O chkgmx.F
> pgf90 -c -O chempot.F
> pgf90 -c -O coceri.f
> pgf90 -c -O conjgr.f
> pgf90 -c -O constr.f
> pgf90 -c -O coxmol.f
> pgf90 -c -O cross.f
> pgf90 -c -O denmat.F
> pgf90 -c -O detover.F
> pgf90 -c -O meshsubs.F
> pgf90 -c -O meshmatrix.F
> pgf90 -c -O dfscf.f
> pgf90 -c -O dhscf.F
> pgf90 -c -O diagon.F
> pgf90 -c -O digcel.f
> pgf90 -c -O fft3d.F
> pgf90 -c -O diagg.F
> pgf90 -c -O diagk.F
> pgf90 -c -O diagkp.F
> pgf90 -c -O diag2g.F
> pgf90 -c -O diag2k.F
> pgf90 -c -O diagpol.f
> pgf90 -c -O diagsprl.F
> pgf90 -c -O dipole.F
> pgf90 -c -O dismin.f
> pgf90 -c -O dnaefs.f
> pgf90 -c -O dot.f
> pgf90 -c -O dynamics.F
> pgf90 -c -O efield.F
> pgf90 -c -O egandd.F
> pgf90 -c -O ener3.F
> pgf90 -c -O extrapol.F
> pgf90 -c -O extrapolon.F
> pgf90 -c -O fermid.F
> pgf90 -c -O fermispin.F
> pgf90 -c -O fixed.F
> pgf90 -c -O forhar.f
> pgf90 -c -O gradient.F
> pgf90 -c -O grdsam.F
> pgf90 -c -O hsparse.f
> pgf90 -c -O idiag.f
> pgf90 -c -O initatom.f
> pgf90 -c -O initdm.F
> pgf90 -c -O inver.f
> pgf90 -c -O iodm.F
> pgf90 -c -O iohs.F
> pgf90 -c -O iolwf.F
> pgf90 -c -O iorho.F
> pgf90 -c -O ioxv.F
> pgf90 -c -O ipack.f
> pgf90 -c -O kgrid.F
> pgf90 -c -O kgridinit.F
> pgf90 -c -O kinefsm.f
> pgf90 -c -O ksv.F
> pgf90 -c -O ksvinit.f
> pgf90 -c -O madelung.F
> pgf90 -c -O matel.f
> pgf90 -c -O memory.F
> pgf90 -c -O minvec.f
> pgf90 -c -O mulliken.F
> pgf90 -c -O naefs.f
> pgf90 -c -O neighb.f
> pgf90 -c -O nlefsm.f
> pgf90 -c -O on_subs.F
> pgf90 -c -O ordern.F
> pgf90 -c -O outcell.f
> pgf90 -c -O outcoor.f
> pgf90 -c -O overfsm.f
> pgf90 -c -O paste.f
> pgf90 -c -O pdos.F
> pgf90 -c -O pdosg.F
> pgf90 -c -O pdosk.F
> pgf90 -c -O phirphi.f
> pgf90 -c -O pixmol.f
> pgf90 -c -O plcharge.F
> pgf90 -c -O timestamp.f
> pgf90 -c -O propor.f
> pgf90 -c -O pulayx.F
> pgf90 -c -O ranger.f
> pgf90 -c -O ran3.f
> pgf90 -c -O recipes.f
> pgf90 -c -O reclat.f
> pgf90 -c -O redata.F
> pgf90 -c -O redcel.F
> pgf90 -c -O reinit.F
> pgf90 -c -O reord.f
> pgf90 -c -O rhoofd.f
> pgf90 -c -O rhoofdsp.f
> pgf90 -c -O rhooda.f
> pgf90 -c -O savepsi.F
> pgf90 -c -O shaper.f
> pgf90 -c -O timer.F
> pgf90 -c -O vmb.F
> pgf90 -c -O vmat.f
> pgf90 -c -O vmatsp.f
> pgf90 -c -O volcel.f
> pgf90 -c -O xc.f
> pgf90 -c -O xijorb.f
> pgf90 -c -O cellxc.F
> pgf90 -c -O cdiag.F
> pgf90 -c -O rdiag.F
> pgf90 -c -O cgvc.F
> pgf90 -c -O iocg.f
> pgf90 -c -O ioeig.f
> pgf90 -c -O iofa.f
> pgf90 -c -O iokp.f
> pgf90 -c -O iomd.f
> pgf90 -c -O repol.F
> pgf90 -c -O typecell.f
> pgf90 -c -O ofc.f
> pgf90 -c -O poison.F
> pgf90 -c -O readsp.F
> pgf90 -c -O siesta.F
> pgf90 -c -O io.f
> pgf90 -c -O spin_init.f
> pgf90 -c -O coor.f
> pgf90 -c -O transfer.f
> pgf90 -c -O broadcast_basis.F
> pgf90 -c -O sig.f
> pgf90 -c -O eggbox.F
> pgf90 -c -O bsd.f
> pgf90 -c -O ../NETransport/leads_complex.F
> pgf90 -c -O ../NETransport/negf.F
> pgf90 -c -O ../NETransport/identify.f
> pgf90 -c -O ../NETransport/diagonal_alex.f
> pgf90 -c -O ../NETransport/misc.f
> pgf90 -c -O ../NETransport/selfenergy.F
> pgf90 -c -O gauleg.f
> pgf90 -c -O ../NETransport/transm.F
> pgf90 -c -O ../NETransport/invert.f
> pgf90 -c -O ../NETransport/decimate_leads.f
> pgf90 -c -O ../NETransport/gensvd.f
> pgf90 -c -O ../NETransport/rank.F
> pgf90 -c -O ../NETransport/negfk.F
> pgf90 -c -O ../NETransport/negf2g.f
> pgf90 -c -O ../NETransport/negf2k.F
> PGF90-S-0078-Wrong number of subscripts specified for rho0l
> (../NETransport/negf2k.F: 1176)
> 0 inform, 0 warnings, 1 severes, 0 fatal for negf2k
> make: *** [negf2k.o] Error 2
>
>
> Thank you very much!
>
> Best regards!
> Faithfully yours
> Mingsen Deng
>
> ------------------------------------------------------------------------
>
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> Smeagol-discuss at lists.tchpc.tcd.ie
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--
=================================================
Ivan Rungger,
School of Physics and CRANN,
Trinity College Dublin,
Dublin 2, IRELAND
Phone: +353-1-8968454
Email: runggeri at tcd.ie
=================================================
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