[Pw_forum] question on slow rescaling of velocities

Eduardo Ariel Menendez P emenendez at macul.ciencias.uchile.cl
Mon Feb 5 14:15:27 CET 2007


Hi,
I am changing the temperature of a sample from 3000 to 1360 K. I thought
that with the setting below the temperature would rescale in 200 steps,
but it goes much more slowly.

 &IONS
                ion_dynamics = 'verlet' ,
                     upscale = 10.D0 ,
             ion_temperature = 'rescaling' ,
                       tempw = 3000.D0 ,
                        tolp = 1.D-3 ,
                        nraise = 1,
                        delta_t = -8.2D0,

1) IS there somthing wrong in this setting?
2) Is the net temperature rescaling equal to delta_t*nstep/nraise, or this
is only an estimate?
3) It seems that I must either scale longer time or increase delta_t. Is
there any other option?

Thanks
Eduardo



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