[Pw_forum] new user problem running Si

[Axel Kohlmeyer]

On Fri, 13 Jun 2008, beaudet at uiuc.edu wrote:

TB> experienced PWscf users,

hi todd,

congratulations for providing an almost perfect problem report!

from the backtrace it looks very much like you are running into 
a compiler bug in gfortran(?). please make sure you have the 
latest version of QE and all updates of your OS installed. if 
that does not make the problem go away, you could try using a
different compiler (e.g. g95). the crash is in an overloaded
function and that is a "new-ish" feature of the fortran compiler
and g95 typically more reliable with these.

cheers,
   axel.

TB> I have compiled the code. When I run the Si example the code crashes 
TB> after the second iteration...
TB> 
TB> iteration #  2     ecut=    18.00 Ry     beta=0.70
TB> CG style diagonalization
TB> ethr =  7.69E-04,  avg # of iterations =  3.0
TB> p0_3521:  p4_error: interrupt SIGSEGV: 11
TB> 
TB> when I backtrace using a debugger I get the following:
TB> 
TB> (gdb) backtrace
TB> #0  0x000000000050ed55 in __scf__mix_type_axpy ()
TB> #1  0x00000000004e2770 in mix_rho_ ()
TB> #2  0x00000000004cae58 in electrons_ ()
TB> #3  0x000000000040f39c in MAIN__ ()
TB> 
TB> I suspect a problem with the environment when I compiled the code. I'm using Intel Core2 Quad CPU Q6600 and Ubuntu 8.04 - the Hardy Heron. Below is the input file I was using. Does anyone have a idea on how I might proceed? I can provide more information if necessary.
TB> 
TB>  &control
TB>     calculation = 'scf'
TB>     restart_mode='from_scratch',
TB>     prefix='silicon',
TB>     tstress = .true.
TB>     tprnfor = .true.
TB>     pseudo_dir = '/home/beaudet/espresso/espresso-4.0/pseudo/',
TB>     outdir='/tmp/'
TB>  /
TB>  &system    
TB>     ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
TB>     ecutwfc =18.0, 
TB>  /
TB>  &electrons
TB>     diagonalization='cg'
TB>     mixing_mode = 'plain'
TB>     mixing_beta = 0.7 
TB>     conv_thr =  1.0d-8
TB>  /
TB> ATOMIC_SPECIES
TB>  Si  28.086  Si.vbc.UPF
TB> ATOMIC_POSITIONS
TB>  Si 0.00 0.00 0.00 
TB>  Si 0.25 0.25 0.25 
TB> K_POINTS
TB>   10
TB>    0.1250000  0.1250000  0.1250000   1.00
TB>    0.1250000  0.1250000  0.3750000   3.00
TB>    0.1250000  0.1250000  0.6250000   3.00
TB>    0.1250000  0.1250000  0.8750000   3.00
TB>    0.1250000  0.3750000  0.3750000   3.00
TB>    0.1250000  0.3750000  0.6250000   6.00
TB>    0.1250000  0.3750000  0.8750000   6.00
TB>    0.1250000  0.6250000  0.6250000   3.00
TB>    0.3750000  0.3750000  0.3750000   1.00
TB>    0.3750000  0.3750000  0.6250000   3.00
TB> 
TB> Thanks,
TB> 
TB> Todd Beaudet
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TB> 

-- 
=======================================================================
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.