Hello LAMMPS users,
I have simulated a nano channel of argon between gold plates. i am trying to calculate the pressure across the channel. i have divided the system into bins using chunk/atom and fix ave/chunk commands. i am having trouble in calculating pressure across the channel.
Thanking you,
Nik
Hello LAMMPS users,
I have simulated a nano channel of argon between gold plates. i am trying to calculate the pressure across the channel. i have divided the system into bins using chunk/atom and fix ave/chunk commands. i am having trouble in calculating pressure across the channel.
Thanking you,
Nik
if you are looking for help, then you need to do better job in asking for it.
simply announcing to the list that you have problems, without anything tangible to explain what your problems are, and what commands you are using how, is not going to motivate anybody to provide meaningful reply.
please have a look at https://lammps.sandia.gov/guidelines.html and http://www.catb.org/~esr/faqs/smart-questions.html
for pointers about how to get better help.
axel.
Here’s an example if you’re binning in only 1D (I guess this can be easily extended to 2d/3d)
compute cc1 all chunk/atom bin/1d x lower 10 units box
compute stpa all stress/atom NULL
variable hydro atom -(c_stpa[1]+c_stpa[2]+c_stpa[3])/3 #hydrostatic pressure
…
fix 3 all ave/chunk 100 1 100 cc1 v_hydro ave one file press.profile
if you are looking for help, then you need to do better job in asking for it.
simply announcing to the list that you have problems, without anything tangible to explain what your problems are, and what commands you are using how, is not going to motivate anybody to provide meaningful reply.
please have a look at https://lammps.sandia.gov/guidelines.html and http://www.catb.org/~esr/faqs/smart-questions.html
for pointers about how to get better help.
axel.