Question about thermo output frequency

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1

Hello all

I’m trying to calculate the thermal conductivity using M-P method with lammps reax/c. I followed the KAPPA example, like

variable kb equal 1.3806504e-23
variable avogadro equal 6.02214e23
variable kCal2J equal 4186.0/${avogadro}

pair_style reax/c NULL
pair_coeff * * ffield O Si

2

You don't have tdiff calculated at step 0.

Oleg

29.10.2014, 00:58, "JeJoon Yeon" <[email protected]...>:

3

At step 10000, to be more correct.

29.10.2014, 18:04, "Oleg Sergeev" <[email protected]...>:

4

Thank you. Could you give me brief explanation regarding this? How can I escape from this situation?

5

The brief explanation is that your f2 fix accumulates values for 1000 steps before calculating average (that you then use to find tdiff). So, don’t print tdiff before step 11000.

Oleg

JeJoon Yeon <sonicturbulent@…24…> 31 октября 2014 г. 0:00:19 написал: