[CP2K:1204] cannot restart from restart file

[Teodoro Laino]

Ciao Csilla,

I downloaded your input file.. and as you said I run it for 5 steps  
and everything was ok.
I restarted it and everything was ok for other  5 steps (didn't check  
further.. but if I understood
properly it was enough just 1 restart.. right?) both using the  
&EXT_RESTART section and
using the restart file directly as an input file.

I attach a .tgz as a body of evidence ;-)..

I suspect your cp2k is miscompiled.
Ciao,
Teo

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On 18 Jul 2008, at 18:46, Csilla Varnai wrote:

> Dear All,
>
> Unfortunately it's happened recently quite often that my jobs are
> killed due to last minute-announced updates etc. I'm trying to restart
> it from the saved restart files, but I can't, because during the MD
> simulation some atoms move too close to one another, and CP2K aborts
> during the neighbour list building.
>
> Here's a file I used to test if I could restart the calculation. I
> performed 5 steps and then I tried to run the restart files to see if
> I could get the same trajectory.
> When I try to run any of the saved restart files, the program aborts
> immediately (see error message below). I checked the geometry, and the
> atoms are closer than the threshold. If I increase the EMAX_SPLINE,
> the temperature goes up to > 100 000 K and aborts with basically the
> same error message.
> However, running the original input file (please find attached), I
> don't even get warning messages, although the atoms get closer than
> the threshold for the spline construction.
> What's the difference in the 2 cases and why can't I obtain the same
> trajectory? I would expect to be able to. Am I wrong?
> I would really appreciate if anyone could help me!
>
> Thanks very much,
>
> Csilla
>
> KINETIC ENERGY[hartree]      =          0.522663555689E+02
> 0.541626244398E+02
>   TEMPERATURE[K]               =                  115820.281
> 120022.341
>
> ********************************************************************** 
> *********
>
> WARNING| Particles:      58     30 at distance [au]:     1.20668842
> less than:      1.36797301; increase EMAX_SPLINE.
>
>   *
>   *** ERROR in build_neighbor_lists  ***
>   *
>
>   *** GEOMETRY wrong or EMAX_SPLINE too small!  ***
>
>   ===== Routine Calling Stack =====
>
>              7 build_neighbor_lists
>              6 build_fist_neighbor_lists
>              5 list_control
>              4 fist_force_control
>              3 velocity_verlet
>              2 qs_mol_dyn_low
>              1 CP2K
>
>
>
> Csilla Varnai
> cv... at cam.ac.uk
> Engineering Department
> University of Cambridge
> Trumpington Street, CB2 1PZ
> United Kingdom
>
>
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> <restart-test.inp>