cannot restart from restart file

C. Va'rnai cv... at cam.ac.uk
Fri Jul 18 19:25:45 CEST 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,

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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