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lines changed Original file line number Diff line number Diff line change 365
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n_steps= 10 ,
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dist_cutoff= 2.0 u " 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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)
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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= 2.0 u " 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))) == 0.0 u " 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))) == 0.0 u " 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-4 u " nm"
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