cannot restart from restart file

Axel akoh... at gmail.com
Wed Jul 23 02:36:11 CEST 2008



On Jul 18, 1:25 pm, "C. Va'rnai" <cv... at cam.ac.uk> wrote:
> Dear All,

dear csilla,


> 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!

it works fine for me (cvs code updated this morning). compiled with
different compielers (g95, intel 9, intel10, parallel and serial).

i remember having these kind of problems using a PGI compiled
cp2k executable which seemed to have miscompiled parts of the
input parser.

HTH,
   axel.

>
> 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
>
>  restart-test.inp
> 18KDownload


More information about the CP2K-user mailing list