lammps: how to add fix

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1

Dear all,

I am trying to compute radial temperature distribution around nanoparticle. For this purpose, I need to create spherical bins around the nanoparticle. In order to to do so, I am trying to add the ave/sph fix as indicated in the http://lammps.sandia.gov/threads/msg18209.html but I am encountering problems.

I need help in making the fix ave/sph command. Thanks in advance

Regards,

Fateme,
2

You can use fix ave/spatial with spherical regions (using region
keyword) to achieve this.

Ray

3

If you use the region keyword with a sphere, you will
still have box-like bins, just inside the sphere.

Re: the original Q about fix ave/sph. There is no

such fix in LAMMPS, so I don’t know what file
or fix you are talking about.

Steve

4

fix ave/sph is a user modified fix (like fix ave/spatial) that described in the link below:
http://lammps.sandia.gov/threads/msg18209.html

I need help to add this fix to my lammps directory, if it is not possible how can I have spherical bins around a nanoparticle?

Thanks for your time and consideration,
regards,
Fateme,

5

It was attached to the linked mailing list entry, but I guess never forwarded to you for inclusion, Steve. It's from 2011- I've just had a quick go at compiling it, and it looks like there have been changes to the memory and error reporting functions that prevent it from working.

Fateme, if you can wait a couple of days, I'm actually working on implementing this for somebody in our group. I'd be happy to pass you the code (and post it here) when it's done.

6

fix ave/sph is a user modified fix (like fix ave/spatial) that described in
the link below:
http://lammps.sandia.gov/threads/msg18209.html
I need help to add this fix to my lammps directory, if it is not possible

what help? what did you try and didn't work? and didn't work how?
you just add and compile it like any other code.

how can I have spherical bins around a nanoparticle?

you will have to program it, of course.

axel.

7

Dear Niall,

I will appreciate if you could send me the code, as you said, sure I can wait for couple of days, it will be of great help.

Thank you in advance for your kind help and looking forward to hearing from you.

Regards,
Fateme,