Is there any way to minimize the dump files on the fly?
I am granted a certain amount of computational recourses using Slurm and I’d like to use them to simultaneously minimize the produced dump files without disturbing the on-going MD simulation. Of course it is possible to execute a separate minimizing script after the first one, but I’m looking for a solution in one script.
I thank you for your help in advance
There is no such thing as “minimizing a dump file”. So this must be some “slang” term for some specific procedure that you are doing as part of your simulations.
In my experience such solutions are rarely a good idea. It is usually much better to break down large LAMMPS inputs into multiple stages with restarts and then use some bash shell scripting to organize and run those. Having the “one-big-script-for-everything” solution is very risky since every typo in a later part with cause the script to crash and then you have to repeat everything up to that point, or break down your scripting in a way that I already suggested and continue form where it crashed. Thus it is just logical to do this right away.