constrained MD simulation crashes. Why ?

Manuel Corral m.corra... at gmail.com
Fri May 27 07:08:59 UTC 2016


Hi, 

I have a problem with a constrained AIMD simulation. I crushes with the 
below error message after the first SCF cycle.

The input file is attached. 

Any ideas ?

Thanks,
Manuel


 ===== Routine Calling Stack =====

            2 qs_mol_dyn_low
            1 CP2K

 **********************************************************************
 **********************************************************************
 *** 16:59:42 ERRORL3 in thermostat_utils:communication_thermo_low1 ***
 *** processor 52  :: err=-300 condition FAILED at line 2076        ***
 **********************************************************************
 **********************************************************************


 ===== Routine Calling Stack =====

            2 qs_mol_dyn_low
            1 CP2K

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