[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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