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Fix hpmc potential energy calculation #1955

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merged 4 commits into from
Nov 26, 2024
Merged

Fix hpmc potential energy calculation #1955

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b824085
fix hpmc potential energy calculation
Charlottez112 Nov 26, 2024
beaf791
pre-commit
joaander Nov 26, 2024
62244d7
Unit test HPMC pair potentials with multiple r_cut.
joaander Nov 26, 2024
1102418
Document pair energy fix.
joaander Nov 26, 2024
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3 changes: 3 additions & 0 deletions CHANGELOG.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,9 @@ Change Log
(`#1944 <https://github.com/glotzerlab/hoomd-blue/pull/1944>`__).
* Read after write hazard in the GPU implementation of ``hoomd.md.mesh.conservation.Volume``
(`#1953 <https://github.com/glotzerlab/hoomd-blue/pull/1953>`__).
* ``hoomd.hpmc.pair.Pair.energy`` now computes the correct energy when there are multiple pair
potentials with different ``r_cut`` values
(`#1955 <https://github.com/glotzerlab/hoomd-blue/pull/1955>`__).

*Added*

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23 changes: 13 additions & 10 deletions hoomd/hpmc/IntegratorHPMCMono.h
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Expand Up @@ -1145,17 +1145,20 @@ double IntegratorHPMCMono<Shape>::computePairEnergy(uint64_t timestep,
if (h_tag.data[i] <= h_tag.data[j])
{
LongReal r_squared = dot(r_ij, r_ij);
if (selected_pair
&& r_squared < selected_pair->getRCutSquaredTotal(typ_i, typ_j))
if (selected_pair)
{
energy += selected_pair->energy(r_squared,
r_ij,
typ_i,
orientation_i,
h_charge.data[i],
typ_j,
orientation_j,
h_charge.data[j]);
if (r_squared
< selected_pair->getRCutSquaredTotal(typ_i, typ_j))
{
energy += selected_pair->energy(r_squared,
r_ij,
typ_i,
orientation_i,
h_charge.data[i],
typ_j,
orientation_j,
h_charge.data[j]);
}
}
else
{
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7 changes: 7 additions & 0 deletions hoomd/hpmc/pytest/test_pair_lennard_jones.py
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Expand Up @@ -205,6 +205,13 @@ def test_multiple_pair_potentials(mc_simulation_factory):
assert simulation.operations.integrator.pair_energy == pytest.approx(
expected=-3.0, rel=1e-5)

# check that individual energies are computed correctly with varying r_cut
lennard_jones_2.params[('A', 'A')] = dict(epsilon=2.0, sigma=1.0, r_cut=0)
assert simulation.operations.integrator.pair_energy == pytest.approx(
expected=-1.0, rel=1e-5)
assert lennard_jones_1.energy == pytest.approx(expected=-1.0, rel=1e-5)
assert lennard_jones_2.energy == pytest.approx(expected=0.0, abs=1e-5)


def test_logging():
hoomd.conftest.logging_check(
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