[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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