heat flux calculation

Hi Tolga,

please keep the list in the email loop. I haven’t compiled lammps on a windows machine, so I really don’t know what changes (if any) would be needed to files I posted. if your goal is only to drop the kinetic contribution, its probably easier to take Axel’s suggestion and use an atom vector with all zeros for the kinetic energy. according ot the ke/atom doc page, “The value of the kinetic energy will be 0.0 for atoms not in the specified compute group.” so, you could try using a group with no atoms in compute ke/atom.



you have to face the fact, that you cannot have your cake and eat it.

if you want a custom executable (regardless of windows, linux or other
OS), you have to learn how to compile it yourself. if you don't know
how to do this on your OS of choice, then you have to either drop this
desire or find a way to compel somebody to do it for you. if you bring
your car to a mechanic to have it repaired, because you cannot do that
yourself, you are effectively in the same situation (i.e. compel the
mechanic to do what you want or get rid of the car).

there are different opinions, whether compiling on windows is easy or
complicated. it mostly depends on your level of experience and your
determination to teach yourself skills that you don't have. LAMMPS has
not been specifically written with windows in mind (on the contrary),
but it can be compiled for windows. i am doing it, however, on a linux
machine using a cross-compiler, since i am *much* much comfortable and
productive using the tools that a linux machine offers (and for free,
others have compiled LAMMPS on windows using different toolkits and
having to invest a different amount of effort into it.

in the end, you have the choice, but you will also have to live with
the consequences of your choices.

in short: there ain't no escape from the blues.



Tim, I can make 0 compute trick for this specific problem but having a
knowledge about changing something within lammps will be extremely useful
for me in the long run. I will try to learn to how to do it, thank you very
much for your care and modified code. By the way, I didnt keep the mail list
as I think this is a more particular problem about me but I will do it in
the following as you wish.

Axel, since the beginning of my graduate studies(which is about 9 months) I
have learned everything about lammps own my own and the only hand that I can
get is this mail list which I appreciate, I mean there is no mechanic
helping me. I didn't care about what is going on in the lammps and how to
control it at the beginning as I was interested in modeling a problem and
the results from the engineering point of view; however, I started to
realize that I can't escape from the blues, as you said, in order to deal
with more complicated and innovative problems.
As a result, I can guarantee you that I have a desire to learn more and more
but the problem is my level of experience and I dont know where to start for
example for this compiling issue. I used ubuntu for a while by taking
suggestions like yours(being comfortable) but suprisingly I had several
problems like installing lammps(eventhough I did exactly what is written in
manual) and freezing of command prompt in to the middle of the run etc... So
I dont have plan to drop that desire as there will be even no consequence to
live with for the other option=) May be you can give me a couple of advice
about where to start for gaining this kind of skills like compiling or
related stuff. Thank you very much for your suggestions.