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> -- ======================================================================= 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.