Parallelization of a Code for the Simulation of Self-gravitating Systems in Astrophysics. Preliminary Speed-up Results

We have preliminary results on the parallelization of a Tree-Code for evaluating gravitational forces in N-body astrophysical systems. For our Cray T3D/CRAFT implementation, we have obtained an encouraging speed-up behavior, which reaches a value of 37 with 64 processor elements (PEs). According to the Amdahl'law, this means that about 99% of the code is actually parallelized. The speed-up tests regarded the evaluation of the forces among N = 130,369 particles distributed scaling the actual distribution of a sample of galaxies seen in the Northern sky hemisphere. Parallelization of the time integration of the trajectories, which has not yet been taken into account, is both easier to implement and not as fundamental.Comment: 14 pages LaTeX + 1 EPS figure + 2 EPS colour figures, epsf.sty and aasms4.sty included; to be published in Science & Supercomputing at CINECA, Report 1997 (Bologna, Italy

AlSub: Fully Parallel and Modular Subdivision

In recent years, mesh subdivision---the process of forging smooth free-form surfaces from coarse polygonal meshes---has become an indispensable production instrument. Although subdivision performance is crucial during simulation, animation and rendering, state-of-the-art approaches still rely on serial implementations for complex parts of the subdivision process. Therefore, they often fail to harness the power of modern parallel devices, like the graphics processing unit (GPU), for large parts of the algorithm and must resort to time-consuming serial preprocessing. In this paper, we show that a complete parallelization of the subdivision process for modern architectures is possible. Building on sparse matrix linear algebra, we show how to structure the complete subdivision process into a sequence of algebra operations. By restructuring and grouping these operations, we adapt the process for different use cases, such as regular subdivision of dynamic meshes, uniform subdivision for immutable topology, and feature-adaptive subdivision for efficient rendering of animated models. As the same machinery is used for all use cases, identical subdivision results are achieved in all parts of the production pipeline. As a second contribution, we show how these linear algebra formulations can effectively be translated into efficient GPU kernels. Applying our strategies to $\sqrt{3}$, Loop and Catmull-Clark subdivision shows significant speedups of our approach compared to state-of-the-art solutions, while we completely avoid serial preprocessing.Comment: Changed structure Added content Improved description

Conformational Dynamics of Supramolecular Protein Assemblies in the EMDB

The Electron Microscopy Data Bank (EMDB) is a rapidly growing repository for the dissemination of structural data from single-particle reconstructions of supramolecular protein assemblies including motors, chaperones, cytoskeletal assemblies, and viral capsids. While the static structure of these assemblies provides essential insight into their biological function, their conformational dynamics and mechanics provide additional important information regarding the mechanism of their biological function. Here, we present an unsupervised computational framework to analyze and store for public access the conformational dynamics of supramolecular protein assemblies deposited in the EMDB. Conformational dynamics are analyzed using normal mode analysis in the finite element framework, which is used to compute equilibrium thermal fluctuations, cross-correlations in molecular motions, and strain energy distributions for 452 of the 681 entries stored in the EMDB at present. Results for the viral capsid of hepatitis B, ribosome-bound termination factor RF2, and GroEL are presented in detail and validated with all-atom based models. The conformational dynamics of protein assemblies in the EMDB may be useful in the interpretation of their biological function, as well as in the classification and refinement of EM-based structures.Comment: Associated online data bank available at: http://lcbb.mit.edu/~em-nmdb

A real-time proximity querying algorithm for haptic-based molecular docking

Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow us to study the binding process. Haptic-based docking provides an immersive virtual docking environment where the user can interact with and guide the molecules to their binding pose. Moreover, it allows human perception, intuition and knowledge to assist and accelerate the docking process, and reduces incorrect binding poses. Crucial for interactive docking is the real-time calculation of interaction forces. For smooth and accurate haptic exploration and manipulation, force-feedback cues have to be updated at a rate of 1 kHz. Hence, force calculations must be performed within 1ms. To achieve this, modern haptic-based docking approaches often utilize pre-computed force grids and linear interpolation. However, such grids are time-consuming to pre-compute (especially for large molecules), memory hungry, can induce rough force transitions at cell boundaries and cannot be applied to flexible docking. Here we propose an efficient proximity querying method for computing intermolecular forces in real time. Our motivation is the eventual development of a haptic-based docking solution that can model molecular flexibility. Uniquely in a haptics application we use octrees to decompose the 3D search space in order to identify the set of interacting atoms within a cut-off distance. Force calculations are then performed on this set in real time. The implementation constructs the trees dynamically, and computes the interaction forces of large molecular structures (i.e. consisting of thousands of atoms) within haptic refresh rates. We have implemented this method in an immersive, haptic-based, rigid-body, molecular docking application called Haptimol_RD. The user can use the haptic device to orientate the molecules in space, sense the interaction forces on the device, and guide the molecules to their binding pose. Haptimol_RD is designed to run on consumer level hardware, i.e. there is no need for specialized/proprietary hardware