Dear everyone,
I faced one problem recently when I am trying to use fix dt/reset in my input file. I am trying to simulate radiation damage of material using LAMMPS. According the papers I have read, usually I should run the simulation many times, like at the same initial condition and same PKA energy but with different PKA velocities.
The problem is when fix dt/reset is used. The simulation time is different at the same timestep. Maybe it is 1ps in one simulation at timesteps 10000, but 0.9ps in another one at the same timestep. Then it is very hard to get the mean value of a certain property at the same simulation time.
I am trying to solve this by adding ‘if then’ command in my input file in order to let LAMMPS write dump file at the given simulation time. But unfortunately, my code failed to do this. The codes are shown in the following.
labal loopa
variable a loop 1000
run 100
if “${mytime} > 0.01” then &
“dump 1 all custom 1 dump.filename id type x y z” &
“run 0”
“jump SELF breaka”
next a
jump SELF loopa
label breaka
undump 1
Because I want to write data to a dump file at each given time, like at 0.01ps 0.05ps, 0.1ps, 0.2ps, … …, 1ps. I think I need to use these lines of codes as many times as the number of simulation time points I chose. But it seems the data will overwrite the former data. And also it is very hard to control the precise time when the data is written to the dump file.
Could anybody give me some help on this issue? How I can get the mean value of a certain property when fix dt/reset is used? Could you please give me a better solutions to solve my problem?
Any suggestions would be much appreciated!
With My Best Regards
Liu