if-else statement

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1

I am not sure why but I think my if statement isn’t executing. Here is the structure of my script:

molecule nitrogen nitrogen.dat

fix ensemble all nve
fix 4 n2 deposit 1 1 1 122354 mol nitrogen region addatoms near 3 attempt 500 vx -0.00261 -0.00261 vz -0.0148 -0.0148 units box

various computes
compute prop4 n2 property/atom z
compute Zcoord n2 reduce ave c_prop4

thermo 200
thermo_style custom step c_nitrogentemp etotal c_Zcoord spcpu
thermo_modify lost warn

label loopstart
run 500
if “c_Zcoord > 20.0” then quit
next i
jump SELF loopstart

I want to run the simulation for a maximum of 36000 time steps.
I saw this post [http://lammps.sandia.gov/threads/msg35144.html] and chose to check every 500 time steps if the z coordinate of the molecule being deposited is above 20 Å in which case I want the simulation to stop.
I wrote the if loop with a label to run this 72 times in order to get 36000 time steps in total, as mentioned the linked post.

However, I can see from my ‘thermo’ output that the z coordinate exceeds 20 but the script continues till it finishes 36000 time steps. I hope someone would be able to explain this to me.

Thanks

2

B/c you cannot “evaluate” c_Zcoord in your if statement.

Note that every example on the if doc page is of the form

if “${varname} > 20.0” then …

See the section on the if doc page that explains

what kind of Boolean expressions LAMMPS recognizes.

Steve