[Pw_forum] (no subject)

[Axel Kohlmeyer]

On Thu, 12 Jan 2006, Alain Allouche wrote:

AA> Dear all,

dear alain,

AA> I am trying to perform a temperature rescaling MD with PWscf
AA> 
AA> &IONS
AA>     ion_dynamics = 'verlet'
AA>     ion_temperature = 'rescaling'
AA>     tempw = 500.0
AA>     nraise = 1
AA>     tolp = 1.d-8
AA>     wfc_extrapolation = 'first_order'
AA> /
AA> 
AA> The starting temperature is correct but it decreases very rapidly
AA> 
AA> 358:     Starting temperature  =   500.00 K
AA> 405:     temperature           =   496.70493449 K
AA> 693:     temperature           =     0.24166052 K


i've seen the same. going from the 3.0 release version
to the current CVS seems to 'fix' the rapid decay,
however, the rescaling at each nraise still does not
occur. my suspicion so far was, that there was a 
problem distributing the values across all nodes 
(in my case this was a pretty large system with
several k-points run across ~750 processors with
one pool per k-point), but i could not find the
time to look into this yet.

regards,
    axel.

AA> 
AA> The question is: what is the printed values ? the real scaled 
AA> temperature, the temperature "before" scaling, the difference between 
AA> the the calculated and the wanted temperature ?
AA> Thanks for your help
AA> 
AA> 

-- 
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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
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