Hello, I am using velocity command to generate the atoms’ initial velocity, and curious if I can know the minimum and the maximum value for the uniform distribution as keyword default as dist = uniform. If yes, what is the relationship between these two values and requested temperature.
Also, I am wondering whether the minimum value here is zero or not.
Please note that the temperature for individual atoms is not a well defined property, especially when those atoms are part of constraints or rigid bodies.
That said, it is well defined to look at the kinetic energy per atom (from 1/2*m*v^2) via compute ke/atom. You can get the min or max of that using the compute reduce command.
The relation between the distribution and the desired temperature is established for either distribution the same way: LAMMPS first assigns to all atoms’ vx, vy, and vz properties a random number between -0.5 and 0.5, then computes the resulting temperature from that and then computes the scale factor to apply to achieve the desired temperature. This uses internally the scalar output of compute temp for that.
Thank you for your clear explanation!