[CPMD-list] Problem with Nose thermostat

[Michele Monteferrante]

Reducing the system size resolves the problem.
Thank you.

Ciao
Michele

On 04/lug/06, at 10:42, Juerg Hutter wrote:

>
>> I have tried to modify default values of the Nose thermostat
>> in the way you suggest:
>> 4 4 4 2 125 4
>> I have also tried the following values:
>> 4 4 4 2 625 10
>> but the problem doesn't disappear.
>> Thanks.
>
> In this case you should send us the input file. It would be nice if
> you could reduce the system as much as possible.
>
> regards
>
> Juerg Hutter
>
>
>>
>> Michele
>>
>>
>> On 03/lug/06, at 18:35, Juerg Hutter wrote:
>>
>>> Hi
>>> this error message points to a problem in the integrator.
>>> You should play with the NOSE PARAMETERS.
>>> You can reduce parameter 4 (NEDOF0) from 6 to 4 or 2
>>> You can crank up the integrators (parameter 5) from 7 to 125
>>> You can use a higher decomposition ratio (parameter 6) e.g. 4
>>> regards
>>> Juerg Hutter
>>> ----------------------------------------------------------
>>> Juerg Hutter                   Phone : ++41 44 635 4491
>>> Physical Chemistry Institute   FAX   : ++41 44 635 6838
>>> University of Zurich           E-mail: hutter at pci.unizh.ch
>>> Winterthurerstrasse 190
>>> CH-8057 Zurich, Switzerland
>>> ----------------------------------------------------------
>>> On Mon, 3 Jul 2006, Michele Monteferrante wrote:
>>>> Dear CPMD users,
>>>> I'm having problems using the Nosè thermostat with the option  
>>>> massive.
>>>> Even with a simple graphite plane with periodic boundary  
>>>> conditions and
>>>> not constraints applied to the system, the program stops and in  
>>>> the error file appear
>>>> the message:
>>>> * 253 Invalid operation PROG=pnosmove ELN=117(400661e24)
>>>> * 253 Invalid operation PROG=pnosmove ELN=168(400661540)
>>>> If I disable the option massive all works well.
>>>> Thanks
>>>> Michele
>>>> _______________________________________________
>>>> CPMD-list mailing list
>>>> CPMD-list at cpmd.org
>>>> http://cpmd.org/mailman/listinfo/cpmd-list