[Smeagol-discuss] Fwd: segmentation fault

[Serhan Yamacli]

Hi Salvador,

Thanks for the answer but, Smeagol again gives the error when changed basis
to SZP:

-----------------------------------------------------------------------------------------
initatomlists: Number of atoms, orbitals, and projectors:     60   540   960

siesta: System type = chain

* Maximum dynamic memory allocated =     1 MB

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

InitMesh: MESH =   180 x   180 x   108 =     3499200
InitMesh: Mesh cutoff (required, used) =   200.000   212.441 Ry

* Maximum dynamic memory allocated =   279 MB
Segmentation fault

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

I again attached the modidied input fdf.

Cheers,
Serhan


2009/3/21 Barraza-lopez, Salvador <sbl3 at mail.gatech.edu>

 Hi Serhan,  how about reducing the basis size to SZP?
>
>
>
> Best regards,
>
> -Salvador.
>
>
> ----- Original Message -----
> From: "Serhan Yamacli" <syamacli at gmail.com>
> To: smeagol-discuss at lists.tchpc.tcd.ie
> Sent: Saturday, March 21, 2009 10:34:06 AM GMT -05:00 US/Canada Eastern
> Subject: [Smeagol-discuss] segmentation fault
>
> Hi,
>
> I'm trying to simulate a (3,3) intrinsic carbon nanotube. I performed the
> leads calculation. But when I try to simulate the transport, Smeagol says:
>
>
> --------------------------------------------------------------------------------------------------------------
> initatomlists: Number of atoms, orbitals, and projectors:     60   780
> 960
>
> siesta: System type = chain
>
> * Maximum dynamic memory allocated =     1 MB
>
> siesta:                 ===============================
> SMEAGOL                 Bias step =    0, V =  0.000 Ry
>                             Begin CG move =      0
>                         ===============================
>
> InitMesh: MESH =   240 x   240 x   150 =     8640000
> InitMesh: Mesh cutoff (required, used) =   400.000   409.800 Ry
>
> * Maximum dynamic memory allocated =   727 MB
> Segmentation fault
>
>
> -------------------------------------------------------------------------------------------------------
>
> My fdf file is atteched. How can I solve this problem? I'm using Mandriva
> 2008 with ifort.
>
> Cheers
> Serhan
>
> _______________________________________________ Smeagol-discuss mailing
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