cannot restart from restart file

Csilla Varnai cv... at
Fri Jul 18 16:46:09 UTC 2008

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,


KINETIC ENERGY[hartree]      =          0.522663555689E+02    
  TEMPERATURE[K]               =                  115820.281            

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
Engineering Department
University of Cambridge
Trumpington Street, CB2 1PZ
United Kingdom

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