[Pw_forum] Fortran runtime error during scf in 4.0cvs3

[Axel Kohlmeyer]

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> 
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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.