Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

[Feature Request] Make fix rigid/small compatible with more than 2 billion rigid bodies #4038

Open
akohlmey opened this issue Jan 10, 2024 · 0 comments

Comments

@akohlmey
Copy link
Member

akohlmey commented Jan 10, 2024

Summary

Fix rigid/small stores the total number of rigid bodies in a signed 32-bit int and thus limits the number of rigid bodies.

Detailed Description

As supercomputers become more powerful, LAMMPS users are trying to run larger systems. This is (in part) supported by LAMMPS by compiling with -D LAMMPS_BIGBIG. When simulating large molecular systems, the situation gets more complicated. Large amounts of water molecules are often present in such simulations and those often use rigid water models. PR #4037 tries to address one of the issues for simulating such systems with SHAKE constraint, but fix shake cannot always be used.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
Status: Looking for a volunteer
Development

No branches or pull requests

1 participant