Dumping kinetic and potential energy

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1

Hi,

Following the manual I am able to calculate kinetic and potential energy per atom and make a custom dump of those values in “real” energy units which is kcal/mole.

compute ke all ke/atom
compute pe all pe/atom

output data

dump 1 all custom 100 filename element x y z vx vy vz fx fy fz q c_ke c_pe

However what I would like to achieve is to make a dump where kinetic and potential energies per atom will be expressed in eV (eletron Volts) instead of kcal/mole.

How can I make such unit recalculation?

I tried to use:

variable keeV atom ke*0.043364102

but it doesn’t work.

Regards,
Bartlomiej

2

“but it doesn’t work.” is not a very helpful description of the problem…
What exactly does not work? What did you expect to see and what do you see?

3

Also, referencing “ke” will not do you any good as that is the total kinetic energy of the system (Or the average, I always forget). If you want to multiply the per-atom kinetic energy, you should reference your compute instead, like this:
compute K all ke/atom

variable keeV atom “c_K * 0.043364102”

Putting that in a dump custom statement works for me.