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add small test
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test/simulation.jl

Lines changed: 11 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -365,7 +365,11 @@ end
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n_steps=10,
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dist_cutoff=2.0u"nm",
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),
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loggers=(coords=CoordinatesLogger(100),),
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loggers=(
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coords=CoordinatesLogger(100),
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disp=DisplacementLogger(100)
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),
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)
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if run_cuda_tests
@@ -380,14 +384,19 @@ end
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n_steps_reorder=10,
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dist_cutoff=2.0u"nm",
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),
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loggers=(coords=CoordinatesLogger(100),),
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loggers=(
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coords=CoordinatesLogger(100),
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disp=DisplacementLogger(100)
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),
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)
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end
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for simulator in simulators
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@time simulate!(s, simulator, n_steps; n_threads=1)
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@test sum(first(values(s.loggers.disp))) == 0.0u"nm"
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if run_cuda_tests
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@time simulate!(s_gpu, simulator, n_steps; n_threads=1)
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@test sum(first(values(s_gpu.loggers.disp))) == 0.0u"nm"
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coord_diff = sum(sum(map(x -> abs.(x), s.coords .- Array(s_gpu.coords)))) / (3 * n_atoms)
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E_diff = abs(potential_energy(s) - potential_energy(s_gpu))
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@test coord_diff < 1e-4u"nm"

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