[Pw_forum] Fortran runtime error during scf in 4.0cvs3
Yaser Rehem
yrehem at mac.com
Thu Apr 17 20:13:41 CEST 2008
Axel-
I upgraded to g95-0.91 and recompiled pwscf. I still get the same
error messages when attempted the scf with 6 processors. I played a
little and discovered that it runs fine with upto 4 processors, but
fails when I attempt to use more than 4.
On Apr 16, 2008, at 2:20 PM, Axel Kohlmeyer wrote:
> On Wed, 16 Apr 2008, Yaser Rehem wrote:
>
> YR> Sorry for forgetting to specify the compiler, it's: g95-0.90
>
> version 0.91 is the current stable version as of march 2008...
>
> a.
>
> YR> On Apr 16, 2008, at 2:12 PM, Axel Kohlmeyer wrote:
> YR>
> YR> > On Wed, 16 Apr 2008, Yaser Rehem wrote:
> YR> >
> YR> > hi yaser,
> YR> >
> YR> > YR> I got the following runtime error will attempting a scf on
> my
> YR> > system:
> YR> > YR>
> YR> > YR> Cut & Paste from my Shell below:
> YR> > YR> >At line 1288 of file cegterg.f90
> YR> > YR> >Traceback: not available, compile with -ftrace=frame or -
> YR> > ftrace=full
> YR> > YR> >At line 1288 of file cegterg.f90
> YR> > YR> >Traceback: not available, compile with -ftrace=frame or -
> YR> > ftrace=full
> YR> > YR> >Fortran runtime error: Array section out of bounds
> YR> > YR> >Fortran runtime error: Array section out of bounds
> YR> > YR> >*
> YR> >
> YR> > what compiler? what version?
> YR> > when _exactly_ does this happen?
> YR> >
> YR> > this looks a lot like a miscompiled file.
> YR> > that array is dynamically allocated after all.
> YR> >
> YR> > i'm currently running your input on my desktop and it has
> YR> > already completed the two iterations...
> YR> >
> YR> > does it change when you use 6 pools instead (should be
> YR> > much more efficient unless you run out of memory).
> YR> >
> YR> > cheers,
> YR> > axel.
> YR> >
> YR> > YR>
> YR> > YR> I'm running pwscf 4cvs3 on OS X 10.5.2 (9C7010), openmpi
> 1.2.4.
> YR> > YR>
> YR> > YR> I was running the input file below on 6 procs, 1 pool,
> when I
> YR> > got the above
> YR> > YR> error msg in my shell, and 2 of the 6 pw.x instances quit.
> YR> > YR>
> YR> > YR> P.s. I realize I've got a ridiculously large number of k-
> YR> > points---I'm in in
> YR> > YR> the process of converging the stress tensor with respect to
> YR> > ecutwfc and
> YR> > YR> ecutrho, and wanted to ensure k-points were absolutely not
> an
> YR> > issue. My
> YR> > YR> plan was to converge k-points next.
> YR> > YR>
> YR> > YR> Input File:
> YR> > YR>
> YR> > YR> &control
> YR> > YR> calculation = 'scf'
> YR> > YR> restart_mode='from_scratch'
> YR> > YR> prefix='ConvTest'
> YR> > YR> outdir = './ConvergenceTests'
> YR> > YR> pseudo_dir = '../pseudo'
> YR> > YR> tstress = .true.
> YR> > YR> tprnfor = .true.
> YR> > YR> /
> YR> > YR> &system
> YR> > YR> ibrav= 0
> YR> > YR> celldm(1) = 8.207702028
> YR> > YR> nat= 14
> YR> > YR> ntyp= 2
> YR> > YR> ecutwfc = 38
> YR> > YR> ecutrho = 380
> YR> > YR> occupations = 'smearing'
> YR> > YR> degauss = 0.03
> YR> > YR> smearing = 'cold'
> YR> > YR> /
> YR> > YR> &electrons
> YR> > YR> mixing_beta = 0.7
> YR> > YR> conv_thr = 1.0d-8
> YR> > YR> /
> YR> > YR> CELL_PARAMETERS {alat}
> YR> > YR> 1.010363552 0.000000012 0.000000000
> YR> > YR> 0.000000021 1.750048386 -0.000024105
> YR> > YR> 0.000000000 -0.000012933 0.925
> YR> > YR> ATOMIC_SPECIES
> YR> > YR> C 12.0107 C.pz-rrkjus.UPF.txt
> YR> > YR> Li 6.941 Li_VDB_LDA_SEMI.UPF.txt
> YR> > YR> ATOMIC_POSITIONS {angstrom}
> YR> > YR> Li 0.000000030 2.506788198 -0.000140635
> YR> > YR> Li 2.171198117 6.271103089 -0.000356521
> YR> > YR> C 1.467363622 2.526363526 2.006309099
> YR> > YR> C 0.733070280 1.265423702 2.006682218
> YR> > YR> C 0.738585262 3.794292056 2.006616072
> YR> > YR> C 1.464475654 0.009242556 2.006460051
> YR> > YR> C 2.923841993 0.009242573 2.006460051
> YR> > YR> C 3.649732475 3.794292091 2.006616072
> YR> > YR> C 3.655247398 1.265423737 2.006682218
> YR> > YR> C 2.920954087 2.526363543 2.006309099
> YR> > YR> C 3.657326610 6.344930347 2.006451947
> YR> > YR> C 0.730991187 6.344930313 2.006451947
> YR> > YR> C 1.464091389 5.063798994 2.006936383
> YR> > YR> C 2.924226378 5.063799011 2.006936383
> YR> > YR> K_POINTS {automatic}
> YR> > YR> 14 8 16 0 0 0
> YR> > YR>
> YR> > YR> -Yaser Rehem
> YR> > YR> Rehem Research & Consulting
> YR> > YR>
> YR> > YR>
> YR> >
> YR> > --
> YR> > =
> YR> >
> ======================================================================
> YR> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://
> YR> > www.cmm.upenn.edu
> YR> > Center for Molecular Modeling -- University of
> Pennsylvania
> YR> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> YR> > 19104-6323
> YR> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel:
> 1-215-898-5425
> YR> > =
> YR> >
> ======================================================================
> YR> > If you make something idiot-proof, the universe creates a better
> YR> > idiot.
> YR>
> YR> _______________________________________________
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> YR>
>
> --
> =
> ======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://
> www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =
> ======================================================================
> If you make something idiot-proof, the universe creates a better
> idiot.
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