[bug] RustBCA simulations crashing above threshold energies

[sonatav2]

[bug] RustBCA simulations crashing above threshold energies

[drobnyjt]

Hi @sonatav2 - thanks for bringing this to my attention. I'll try to reproduce it on my end, but since you're looking at high energy heavy ion sputtering simulations, I agree with your assessment that this is an issue with RustBCA using too much memory.

Can you try increasing num_chunks (looks like it's on line 294 of the attached version of the python script) from 10 to 100, or even 1000? That will reduce the number of particles held in memory at one time and let the code print more often to the output files.

[drobnyjt]

@dcurreli Hi Davide - yep, it's using the older input file version before I switched to the getdp-style version. The quickest way to convert it to the most recent version of RustBCA is to use 0D mode instead by changing densities to [n] from [[n, n]], adding electronic_stopping_factor = 1.0, and running with cargo run --release 0D neon_tungsten_.toml. It'll ignore the extra options in the input file.

[dcurreli]

When I try to run the .toml here attached I get a mismatch on the data types for triangles. In the geometry block, triangles is expecting a list of int (three vertices from points that make up each triangle), but here the .toml file has a list of float. Points are also missing.

[sonatav2]

Thanks @drobnyjt ! I increased num_chunks to 1000 and started running simulations at 2.0264e+4 eV, where they were crashing before. The simulations are completing and printing non-zero sputtering yields.