[lammps-users] lammps-users Digest, Vol 38, Issue 36

Hi German, Tuomo & folks,

From where did you get 5*8.67e-5?

Javier

Hi Javier,

8.6173e-05 is Boltzmann constant in metal units eV/K. According to statistical analysis average kinetic energy E=3/2boltzmanntemperature. We calculate temperature per atom with this.

Tuomo Hyvönen

Oh, i see its wrong in germans code.

Tuomo Hyvönen

2009/7/10 Tuomo Hyvönen <[email protected]…24…>

Hi Tuomo,
That was wrong in my code?
I do not have 5*8.6173e-05
I have 1.5*8.6173e-05 so it's exactly 3/2*k*T.
Thank you,
German Samolyuk

2009/7/10 Tuomo Hyvönen <[email protected]>:

Hi,

I see here’s some paraller conversation problems… In your SiC system shown here, there is “variable temp atom c_ke[]/(1.5*8.67e-5)”, of course that might be minor problem. Javier commented that and I noticed that just later, after i commented about boltzmann stuff. I think he ment about the decimals, not the factor.

This might be allready said or useless, but Udayagiri sai babu’s problem in his script, that i see here ,seems to be a mpi-problem.

Keep on computin’ folks!

Tuomo Hyvönen

2009/7/22 German Samolyuk <[email protected]…24…>