`povme detect` gets killed during "Adding points" for CNR1 (472 residues)

[rohan-nath-compbio]

I'm encountering an issue when running povme detect on a full-length cannabinoid receptor 1 (CNR1) structure (472 residues). The process consistently gets terminated at the "Adding points..." step, with a Killed message and no output files generated.

Command run:

povme detect -c tests/files/cnr1/detect.yaml -i tests/files/cnr1/cnr1.pdb -o tests/files/cnr1/

Console output:

Removing hydrogen atoms...
Calculating the convex hull of the PDB file...
Adding points...
Killed

System Info:

• OS: Ubuntu 22.04
• RAM: 256 GB (246 GB free at time of execution)
• Python environment: conda, with POVME installed in a dedicated environment
• CPU: 80-core workstation
• Ray: Not used in this run (set to use_ray: false)

YAML configuration:

pocket_detection_resolution: 4.0
pocket_measuring_resolution: 1.0
clashing_cutoff: 3.0
n_neighbors: 4
n_spheres: 5
sphere_padding: 5.0
use_ray: false
n_cores: 4

PDB Info:

1. Input structure: Full-length CNR1 (472 residues)
2. File format: Clean PDB, no alternate conformations or missing chains

What I tried:

1. Verified plenty of free RAM (246 GB available)
2. Reduced n_cores, disabled Ray
3. Reduced sphere_padding and n_spheres (in a separate test)
4. Confirmed no structural anomalies in the PDB file

Expected behavior:
The process should complete pocket detection or throw a clear error message if resource limits are hit.

Actual behavior:
POVME is abruptly killed with no traceback or logs. Seems likely related to memory allocation or an uncaught exception in the "Adding points" phase.