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Diagnose regression tests failing with OpenMM 8.2 #1101

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mattwthompson opened this issue Nov 12, 2024 · 0 comments · May be fixed by #1140
Open

Diagnose regression tests failing with OpenMM 8.2 #1101

mattwthompson opened this issue Nov 12, 2024 · 0 comments · May be fixed by #1140
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@mattwthompson
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Description

I'm not sure why, but 8.2 brought some failures in regression tests, showing changes with the application of the switching function. I can NOT reproduce this with a simple test case

from openff.toolkit import Molecule, ForceField, Quantity
import openmm


topology = Molecule.from_smiles("CCO").to_topology()
topology.box_vectors = Quantity([3, 3, 3], "nanometer")  # same behavior with and without this

system = ForceField("openff-2.1.0.offxml").create_openmm_system(topology)

for force in system.getForces():
    if isinstance(force, openmm.NonbondedForce):
        print(f"{openmm.__version__=}")
        print(f"{force.getUseSwitchingFunction()}")
        print(f"{force.getSwitchingDistance()}")
        print(f"{force.getNonbondedMethod()}")
        print(f"{force.getCutoffDistance()}")
        continue
$ micromamba run -n openmm-8.1.2 python get_switching_function.py && micromamba run -n openmm-8.2 python get_switching_function.py
warning  libmamba 'root_prefix' set with default value: /Users/mattthompson/micromamba
openmm.__version__='8.1.2'
True
0.8 nm
4
0.9 nm
warning  libmamba 'root_prefix' set with default value: /Users/mattthompson/micromamba
openmm.__version__='8.2'
True
0.8 nm
4
0.9 nm
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