CU-86ad1nbm0 Fix instability in multi-worker Wepy setups by replacing omm.State with custom State class - #2
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CU-86ad1nbm0 Fix instability in multi-worker Wepy setups by replacing omm.State with custom State class#2edeustua wants to merge 5 commits into
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Previously, both TaskMapper and WorkerMapper relied on omm.State objects from OpenMM to manage simulation state. This caused issues when spawning multiple processes, each initializing its own omm.Context, leading to conflicts and unstable behavior in multi-worker Wepy runs.
To address this, a custom State class has been implemented. This new class reproduces the functionality of omm.State—tracking positions, velocities, energies, and other simulation data—without depending on the underlying C++ object that is tightly coupled to a single OpenMM context.