[CP2K-user] [CP2K:18328] Re: DFTB NPT_I AIMD Error CPASSERT failed

[Dobromir A Kalchevski]

NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical 
results in the geometry (atoms clumping together, too close for realistic 
bonding)

I'm sorry if I'm overlooking general things about MD and this is not the 
place to ask, but what is going on ?

On Saturday, January 14, 2023 at 1:38:38 PM UTC+2 Dobromir A Kalchevski 
wrote:

> @ 10.0K the program exits with the same error as before. @100.0K with and 
> without TEMP_TOL 10 or 100 the system still explodes and the program runs 
> at 1 core.
>
> On Saturday, January 14, 2023 at 1:28:50 PM UTC+2 Dobromir A Kalchevski 
> wrote:
>
>> I guess I had forgotten to include a BAROSTAT (this is my first MD) ... 
>> now there is no error. After all an NPT_I must have a barostat. Still, now 
>> the system runs on only 1 core after about 50 steps (I think when the 
>> temperature starts going up) and the calculation is extremely slow. cp2k 
>> never needed OMP_NUM_THREADS before and even after I set it it still runs 
>> on 1 core. What settings should I change.
>>
>> Also, the system exploded (the atoms are all over the place) - wasn't NPT 
>> supposed to NOT do that ?
>>
>> This is what I included:
>>      &BAROSTAT
>>        PRESSURE     1.0000000000000000E+00
>>        TIMECON    100 
>>     &THERMOSTAT
>>       &NOSE
>>         LENGTH 3
>>         YOSHIDA 3
>>         TIMECON 100.0
>>         MTS 2
>>       &END NOSE
>>     &END
>>      &END BAROSTAT
>>
>> Best Regards,
>> Dobromir
>>
>> On Saturday, January 14, 2023 at 12:29:20 AM UTC+2 Dobromir A Kalchevski 
>> wrote:
>>
>>> Hello,
>>>
>>> I'm trying a DFTB NPT_I calculation and I used the tutorial (
>>> https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) to set it up. 
>>> I get the following error after the 0-th step in the .ener file:
>>>
>>> Writing TRAJECTORY 1_0 to QD-pos-1.xyz
>>>
>>>
>>>  *******************************************************************************
>>>  *   ___                                                                 
>>>       *
>>>  *  /   \                                                               
>>>        *
>>>  * [ABORT]                                                               
>>>       *
>>>  *  \___/                             CPASSERT failed                   
>>>        *
>>>  *    |                                                                 
>>>        *
>>>  *  O/|                                                                 
>>>        *
>>>  * /| |                                                                 
>>>        *
>>>  * / \                                                   
>>> pw/pw_grid_info.F:195 *
>>>
>>>  *******************************************************************************
>>>
>>>
>>>  ===== Routine Calling Stack ===== 
>>>
>>>             7 pw_grid_setup
>>>             6 pw_env_rebuild
>>>             5 qs_env_rebuild_pw_env
>>>             4 qs_forces
>>>             3 velocity_verlet
>>>             2 qs_mol_dyn_low
>>>             1 CP2K
>>>
>>> Can you please help me out ?
>>>
>>> I am attaching the input and the geometry
>>>
>>> Thanx in advance,
>>> Dobromir
>>>
>>

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