Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Scalable Metropolis Monte Carlo for simulation of hard shapes   We design and implement HPMC, a scalable hard particle Monte Carlo simulation
toolkit, and release it open source as part of HOOMD-blue. HPMC runs in
parallel on many CPUs and many GPUs using domain decomposition. We employ BVH
trees instead of cell lists on the CPU for fast performance, especially with
large particle size disparity, and optimize inner loops with SIMD vector
intrinsics on the CPU. Our GPU kernel proposes many trial moves in parallel on
a checkerboard and uses a block-level queue to redistribute work among threads
and avoid divergence. HPMC supports a wide variety of shape classes, including
spheres / disks, unions of spheres, convex polygons, convex spheropolygons,
concave polygons, ellipsoids / ellipses, convex polyhedra, convex
spheropolyhedra, spheres cut by planes, and concave polyhedra. NVT and NPT
ensembles can be run in 2D or 3D triclinic boxes. Additional integration
schemes permit Frenkel-Ladd free energy computations and implicit depletant
simulations. In a benchmark system of a fluid of 4096 pentagons, HPMC performs
10 million sweeps in 10 minutes on 96 CPU cores on XSEDE Comet. The same
simulation would take 7.6 hours in serial. HPMC also scales to large system
sizes, and the same benchmark with 16.8 million particles runs in 1.4 hours on
2048 GPUs on OLCF Titan.

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The categories of this paper are: alg-geom
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The categories of this paper are: chem-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: atom-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: patt-sol
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The categories of this paper are: q-fin
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The categories of this paper are: stat
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The categories of this paper are: quant-ph
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The categories of this paper are: solv-int
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The categories of this paper are: q-alg
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The categories of this paper are: hep-ex
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The categories of this paper are: nucl-ex
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The categories of this paper are: econ
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The categories of this paper are: adap-org
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The categories of this paper are: plasm-ph