[CPMD-list] Problem with Nose thermostat

[Axel Kohlmeyer]

On 7/3/06, Michele Monteferrante <m.monteferrante at caspur.it> wrote:
> Dear CPMD users,

dear michele,
can you please post (or send) your input file. without seeing all the
details of your input, it is very difficult to track down the reason
for your problem. the error you are reporting, may be a result from
some undesired side effect not necessarily a bug in the nose thermostat.

ciao,
   axel.

> 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
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.