[Pw_forum] Fortran runtime error during scf in 4.0cvs3

[Yaser Rehem]

Sorry for forgetting to specify the compiler, it's: g95-0.90
On Apr 16, 2008, at 2:12 PM, Axel Kohlmeyer wrote:

> On Wed, 16 Apr 2008, Yaser Rehem wrote:
>
> hi yaser,
>
> YR> I got the following runtime error will attempting a scf on my  
> system:
> YR>
> YR> Cut & Paste from my Shell below:
> YR> >At line 1288 of file cegterg.f90
> YR> >Traceback: not available, compile with -ftrace=frame or - 
> ftrace=full
> YR> >At line 1288 of file cegterg.f90
> YR> >Traceback: not available, compile with -ftrace=frame or - 
> ftrace=full
> YR> >Fortran runtime error: Array section out of bounds
> YR> >Fortran runtime error: Array section out of bounds
> YR> >*
>
> what compiler? what version?
> when _exactly_ does this happen?
>
> this looks a lot like a miscompiled file.
> that array is dynamically allocated after all.
>
> i'm currently running your input on my desktop and it has
> already completed the two iterations...
>
> does it change when you use 6 pools instead (should be
> much more efficient unless you run out of memory).
>
> cheers,
>   axel.
>
> YR>
> YR> I'm running pwscf 4cvs3  on OS X 10.5.2 (9C7010), openmpi 1.2.4.
> YR>
> YR> I was running the input file below on 6 procs, 1 pool, when I  
> got the above
> YR> error msg in my shell, and 2 of the 6 pw.x instances quit.
> YR>
> YR> P.s. I realize I've got a ridiculously large number of k- 
> points---I'm in in
> YR> the process of converging the stress tensor with respect to  
> ecutwfc and
> YR> ecutrho, and wanted to ensure k-points were absolutely not an  
> issue.  My
> YR> plan was to converge k-points next.
> YR>
> YR> Input File:
> YR>
> YR> &control
> YR>    calculation = 'scf'
> YR>    restart_mode='from_scratch'
> YR>    prefix='ConvTest'
> YR>    outdir = './ConvergenceTests'
> YR>    pseudo_dir = '../pseudo'
> YR>    tstress = .true.
> YR>    tprnfor = .true.
> YR> /
> YR> &system
> YR>    ibrav=  0
> YR>    celldm(1) = 8.207702028
> YR>    nat=  14
> YR>    ntyp= 2
> YR>    ecutwfc = 38
> YR>    ecutrho = 380
> YR>    occupations = 'smearing'
> YR>    degauss = 0.03
> YR>    smearing = 'cold'
> YR> /
> YR> &electrons
> YR>    mixing_beta = 0.7
> YR>    conv_thr =  1.0d-8
> YR> /
> YR> CELL_PARAMETERS {alat}
> YR>   1.010363552   0.000000012   0.000000000
> YR>   0.000000021   1.750048386  -0.000024105
> YR>   0.000000000  -0.000012933   0.925
> YR> ATOMIC_SPECIES
> YR>  C  12.0107  C.pz-rrkjus.UPF.txt
> YR>  Li 6.941	  Li_VDB_LDA_SEMI.UPF.txt
> YR> ATOMIC_POSITIONS {angstrom}
> YR> Li       0.000000030   2.506788198  -0.000140635
> YR> Li       2.171198117   6.271103089  -0.000356521
> YR> C        1.467363622   2.526363526   2.006309099
> YR> C        0.733070280   1.265423702   2.006682218
> YR> C        0.738585262   3.794292056   2.006616072
> YR> C        1.464475654   0.009242556   2.006460051
> YR> C        2.923841993   0.009242573   2.006460051
> YR> C        3.649732475   3.794292091   2.006616072
> YR> C        3.655247398   1.265423737   2.006682218
> YR> C        2.920954087   2.526363543   2.006309099
> YR> C        3.657326610   6.344930347   2.006451947
> YR> C        0.730991187   6.344930313   2.006451947
> YR> C        1.464091389   5.063798994   2.006936383
> YR> C        2.924226378   5.063799011   2.006936383
> YR> K_POINTS {automatic}
> YR>  14 8 16 0 0 0
> YR>
> YR> -Yaser Rehem
> YR> Rehem Research & Consulting
> YR>
> 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.