MD run error

marci marc... at pci.uzh.ch
Fri Oct 19 09:02:02 CEST 2012


Dear ..

as the error message clearly states
*** Zero degrees of freedom. Nothing to thermalize! ***

your structure has 288 atoms, and you want 287 of them to be fixed. 
Then you are left with 3 coordinates, by subtracting the three degrees of 
freedom for translational motion, 
you are left with zero DoF..... the thermostat has nothing to thermalize

best
Marcella

On Friday, October 19, 2012 8:34:11 AM UTC+2, satya wrote:
>
> Hi all,
>    I am running MD on BN system containing F atom. I came through this 
> error. Can please suggest me what type of error this is and how to get rid 
> of it..
> *************************************************************************
>  *** ERROR in nhc_to_particle_mapping (MODULE extended_system_mapping) ***
>  *************************************************************************
>
>  *** Zero degrees of freedom. Nothing to thermalize! ***
>
>  *** Program stopped at line number 192 of MODULE extended_system_mapping 
> ***
>
>  ===== Routine Calling Stack ===== 
>
>             4 nhc_to_particle_mapping
>             3 initialize_nhc_part
>             2 qs_mol_dyn_low
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
>
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