Hi, new here. I am trying to multiple simulations at variable temps, masses, charges, etc… I’d like to use iteration in the input file, so that it will run one system at the different variables I choose. Right now, just trying to get a simple water molecule to run at three different temps and recieving the following error: illegal variable loop command: too much arguments (src/lammps/src/variable.cpp:218) Last command: variable temp loop 270 280 290
Here is the input file:
units real
boundary p p p
atom_style full
timestep 1
read_data water.init
#read_restart water.restart
#replicate 2 2 2
kspace_style pppm 1.0e-5
pair_style lj/cut/coul/long 12.0
include SPCFNaCl.PARM
Loop over different temperatures
variable temp loop 270 280 290
label loop_temp
Set the current temperature
variable T equal ${temp}
Check if we’ve reached the end of the loop
if “${temp} == 290” then “jump SELF end”
Set the temperature using fix npt
fix 1 all npt temp {T} {T} 100.0 iso 1 1 100
Output file names
variable file_suffix index ${T}
dump dumpout all atom 1 water_{file_suffix}.lammpstrj restart 1 water_{file_suffix}.restart
Run the simulation
run 1000
End of loop
end:
next temp
jump SELF loop_temp
Thank You
Nic