[Smeagol-discuss] running example file

[asa aravindh]

Dear Ivan Rungger and all,

   Thanks for your suggestions.
I have  applied the patch and now I am not getting the Fermid error.  The
examples for leads calculations I was  able to run with a single processor.
But other examples, when I run in parallel mode, the program stops with the
following error

-----------------------------------------------------------------------------------------------------------------------------------

siesta:                 ===============================
SMEAGOL                 Bias step =    0, V =  0.000 Ry
                            Begin CG move =      0
                        ===============================

superc: Internal auxiliary supercell:     5 x     5 x     1  =      25
superc: Number of atoms, orbitals, and projectors:    300   300  1200

InitMesh: MESH =    30 x    30 x   320 =      288000
InitMesh: Mesh cutoff (required, used) =   200.000   208.867 Ry

* Maximum dynamic memory allocated =    17 MB
p3_8651: (3.773438) net_recv failed for fd = 3
p3_8651:  p4_error: net_recv read, errno = : 104
p2_9098: (25.406250) net_recv failed for fd = 3
p2_9098:  p4_error: net_recv read, errno = : 104
bm_list_8933: (27.527344) wakeup_slave: unable to interrupt slave 0 pid 8778
p1_8938:  p4_error: net_recv read:  probable EOF on socket: 1
rm_l_1_9093: (26.507812) net_send: could not write to fd=5, errno = 32
p1_8938: (26.507812) net_send: could not write to fd=5, errno = 32
rm_l_2_9253: (25.410156) net_send: could not write to fd=5, errno = 32
rm_l_3_8806: (3.773438) net_send: could not write to fd=5, errno = 32
p3_8651: (5.777344) net_send: could not write to fd=5, errno = 32
------------------------------------------------------------------------------------------------------------------
I hereby attach my arch.make file , so that if any eoor I am making please
point out
thanks in advance
Asa

On Wed, Feb 11, 2009 at 2:58 PM, Ivan Rungger <runggeri at tcd.ie> wrote:

> Dear Asa,
>
>   this problem is usually due to a small bug in the siesta.1.3 version.
> Did you apply the patch available on the download page to the smeagol
> code? One of the changes of the patch is that this small bug is fixed.
> If you have applied the patch and the problem is still there, I will try
> to run the example and see whether it runs.
>
> Cheers,
>
>  Ivan
>
>
> asa aravindh wrote:
> > Dear all,
> >  I am a new user of smeagol. When trying to run the Fe.fdf example
> > file in the smeagol.1.0b/Examples directory in parallel,  I am getting
> > the following error in the output.
> >
> -------------------------------------------------------------------------------
> > * Maximum dynamic memory allocated =    11 MB
> > stepf: Fermi-Dirac step function
> >  FERMID: ITERATION HAS NOT CONVERGED.
> >  FERMID: QTOT,SUMQ=   8.00000000000000      NaN
> >
> ---------------------------------------------------------------------------------
> > and the programme apparently stops at this point
> > But when I run the siesta version 2.0, this error is not coming ..
> > Can anybody please tell me what may be the possible reason for this
> > Thanking you,
> > Asa
> >
> > --
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Smeagol-discuss mailing list
> > Smeagol-discuss at lists.tchpc.tcd.ie
> > http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>
>
> --
> =================================================
> Ivan Rungger,
>
> School of Physics and CRANN,
> Trinity College Dublin,
> Dublin 2,  IRELAND
> Phone: +353-1-8968454
> Email: runggeri at tcd.ie
> =================================================
>
>
>


-- 
Assa Aravindh.S
Research Scholar
Theory and Computational Studies Section,
Material Science Division, IGCAR, India
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