[Pw_forum] new user problem running Si

[Nichols A. Romero]

Todd,

You should tells us the following information.
1. compiler
2. math library
3. serial or parallel run
4. PWscf version

On Fri, Jun 13, 2008 at 3:35 PM, <beaudet at uiuc.edu> wrote:

> experienced PWscf users,
>
> I have compiled the code. When I run the Si example the code crashes after
> the second iteration...
>
> iteration #  2     ecut=    18.00 Ry     beta=0.70
> CG style diagonalization
> ethr =  7.69E-04,  avg # of iterations =  3.0
> p0_3521:  p4_error: interrupt SIGSEGV: 11
>
> when I backtrace using a debugger I get the following:
>
> (gdb) backtrace
> #0  0x000000000050ed55 in __scf__mix_type_axpy ()
> #1  0x00000000004e2770 in mix_rho_ ()
> #2  0x00000000004cae58 in electrons_ ()
> #3  0x000000000040f39c in MAIN__ ()
>
> 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.
>
>  &control
>    calculation = 'scf'
>    restart_mode='from_scratch',
>    prefix='silicon',
>    tstress = .true.
>    tprnfor = .true.
>    pseudo_dir = '/home/beaudet/espresso/espresso-4.0/pseudo/',
>    outdir='/tmp/'
>  /
>  &system
>    ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
>    ecutwfc =18.0,
>  /
>  &electrons
>    diagonalization='cg'
>    mixing_mode = 'plain'
>    mixing_beta = 0.7
>    conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Si  28.086  Si.vbc.UPF
> ATOMIC_POSITIONS
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS
>  10
>   0.1250000  0.1250000  0.1250000   1.00
>   0.1250000  0.1250000  0.3750000   3.00
>   0.1250000  0.1250000  0.6250000   3.00
>   0.1250000  0.1250000  0.8750000   3.00
>   0.1250000  0.3750000  0.3750000   3.00
>   0.1250000  0.3750000  0.6250000   6.00
>   0.1250000  0.3750000  0.8750000   6.00
>   0.1250000  0.6250000  0.6250000   3.00
>   0.3750000  0.3750000  0.3750000   1.00
>   0.3750000  0.3750000  0.6250000   3.00
>
> Thanks,
>
> Todd Beaudet
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>



-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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