[CP2K:335] Geometry Optimization fails without proper messages

[Teodoro Laino]

Ciao Rad,

you can get more diagnostic enabling the keyword TRACE in &GLOBAL..
you will get a *lot* of information.. everytime entering and exiting  
from a routine.. memory allocated (if enabled for that platform) and  
cpu time..

Now few questions:
1) Did you try to run the same job on another platform?
I suspect that the problem could be the architecture/compiler..  If  
it's not running on a simple
linux box than could you please send me the input and all necessary  
files? there could always be
a bug around.. but if it runs smoothly on a LINUX or CRAY or IBM box  
I would more suspect that
it's a miscompilation problem..

----------

Regarding the linear scaling geometry optimizer there's the LBFGS and  
the CG..

LBFGS is somehow pathological in the line search algorithm..
CG  is more robust..

You can have an idea of how to use them looking at the regtest..

for LBFGS:
find cp2k/test -name "*.inp" -exec grep -Hi "LBFGS" {} \;

for CG:
find cp2k/test -name "*.inp" -exec grep -Hi "CG" {} \;


Anyway for any doubt just ask..
cheers
teo

On 11 Oct 2007, at 21:44, Rad wrote:

>
> Hi,
>
> I am trying to optimize the geometry of a crystal with about 900 atoms
> in the unit cell. I tried to run the calculation on an SGI ALTRIX m/c
> with CP2K compiled for serial execution. The calculation crashed with
> a core dump.
>
> How do I get any diagnostic message in a CP2K run? I did add PRINT
> command in all the sections of the input (Global, DFT, Motion etc) and
> here is the output  (I added few additional write statements to the
> code and compiled):
> ====================================================================
>  DISTRIBUTION OF THE PARTICLES (ROWS)
>
>   Process row   Number of particles      Number of matrix rows
>
>             0                   870                         -1
>
>           Sum                   870                         -1
>
>
>  DISTRIBUTION OF THE PARTICLES (COLUMNS)
>
>   Process col   Number of particles   Number of matrix columns
>
>             0                   870                         -1
>
>           Sum                   870                         -1
>
>
> ********************************************************************** 
> *********
>  ***                       STARTING GEOMETRY
> OPTIMIZATION                    ***
>  ***                           CONJUGATE
> GRADIENTS                           ***
>
> ********************************************************************** 
> *********
>  ***                           STARTING CG Geo
> Main                          ***
>  ***                           STRATING
> cp_eval_at                           ***
>  ***                           STARTING
> subsys_get                           ***
>  ***                           STARTING Force/Energy
> Calc                    ***
>  ***                       ^AöAbout to calc
> energy                          ***
>  ***                         about to actually  calc
> force                   ***
> ================================================
> The execution fails when qs_forces subroutine is called from
> force_env_calc_energy_force.
>
> Is there a way I can use the linear scaling algorithm implemented in
> CP2K for this optimization? If so can I have a sample input to set up
> such a run?
>
> Thanks
>
> Radhakrishnan Balu, PhD
>
> US Army Research Lab
>
> Aberdeen , MD, USA
>
>
> >