[lammps-users] doing an ensemble average inside lammps

You are correct that the clear command will wipe out everything.
I can't think of a simple way to average some quantity across mulitple
independent runs like this. But you can always create separate log
files for each run, then do the averaging you want as a post-processing


Hi Steve
my main problem is that i need per atom info , i am running pretty small systems (give or take 1024 atoms)
but the fact that i need per atom info will not let me use the log file since there the info is on the entire system
i think that ill simply write some sort of post processing tool that will let me do so ,is there anything in particular you recopmand to do it in ? (i think matlab will be really slow for the amount of runs i need which is something like 10^6 runs) also is there an easy way to do the multiple runs i.e i want to run the same simulation 100 times and always with the same data.file ?
thanks a lot for all your help !!
Steve Plimpton wrote:

You can use the dump command to dump any per-atom info
you want to a dump file. Then post-process the dump file. You
can write one file per snapshot (see the dump command doc page),
so as long as you can store a million files, you should be OK.

You can use the loop and next and variable commands in an input
script to loop over (and change paramsfor ) a simulation and run
something as many times as you want.