[CPMD-list] Problem with Nose thermostat

[Juerg Hutter]

> 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
>>> 
>>> 
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>