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[lammps-users] compute stress/atom command
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[lammps-users] compute stress/atom command


From: ruiyan <r-yan14@...61...>
Date: Sat, 11 Nov 2017 02:36:40 +0800 (GMT+08:00)

Hi all, 

I try to use the compute stress/atom command. Its syntax is:

compute ID group-ID stress/atom temp-ID keyword  ...

In the manual, it's said that the temp-ID argument can be used to affect the per-atom velocities used in the kinetic energy contribution to the total stress. If the kinetic energy is *not included* in the stress, than the temperature compute is not used and can be specified as *NULL*. If the kinetic energy *is included* and you wish to use atom velocities as-is, then temp-ID can also be specified as *NULL*. 

I'm confused by this paragraph. From this paragraph, I don't know whether per-atom velocities are used when I set temp-ID to be NULL in this command.

In my simulation, group-ID is not 'all', and I want to include the kinetic energy in the compute, i.e. use the per-atom velocities in the specified group, should I use NULL or thermo_temp as temp-ID in this command? 

Thanks.

Rui