Compress box by fix box/relax until reaching target pressure

Submitted by nci.root.infor@... on Tue, 09/26/2023 - 05:27

Hi friends & colleagues.
In my simulation: boundaries are periodic. I want to (isotropic) compress the box until reaches 100,000 Pa using fix box/relax.
However, when I ran the code, there was no warning or error, but the box volume and pressure did not change. I have read the documentation LIGGGHTS but I can not fix it.
I am not sure whether I missed something. So, do you have any comments and advice to fix this point? Thanks

#The part of my script is:
fix integr nve_group nve/sphere

compute pperatom all stress/atom
compute p all reduce update_on_run_end yes sum c_pperatom[1] c_pperatom[2] c_pperatom[3] c_pperatom[4] c_pperatom[5] c_pperatom[6]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*$(vol))

thermo_style custom step atoms ke vol v_press
thermo ${nstep}
thermo_modify lost warn norm no

#This part is trying to compress the box until reaching isotropic pressure = 100,000 Pa

fix preBoxcompr all box/relax iso 100000 vmax 0.0025

run 1000000

小刚杀了小红 | Sun, 01/21/2024 - 10:51

I'm having the same problem and I was wondering if you've found a solution.
If so, can you tell me how?
Thanks.

nci.root.infor@... | Sat, 02/03/2024 - 10:18

Hi,
After checking, I guess that we need a feature called "energy minimization" to perform fix box/relax. LIGGGHTS®-PUBLIC, however, seems not to support that feature.
If I misunderstand some point, please correct me.
So, this is still open for discussion. Thanks