Rapid Computation of Thermodynamic Properties Over Multidimensional Nonbonded Parameter Spaces using Adaptive Multistate Reweighting

We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the computational cost to estimate thermodynamic properties from molecular simulations for over 130,000 tested parameter combinations from over a thousand CPU years to tens of CPU days. This speed increase is achieved primarily by computing the potential energy as a linear combination of basis functions, computed from either modified simulation code or as the difference of energy between two reference states, which can be done without any simulation code modification. The thermodynamic properties are then estimated with the Multistate Bennett Acceptance Ratio (MBAR) as a function of multiple model parameters without the need to define a priori how the states are connected by a pathway. Instead, we adaptively sample a set of points in parameter space to create mutual configuration space overlap. The existence of regions of poor configuration space overlap are detected by analyzing the eigenvalues of the sampled states' overlap matrix. The configuration space overlap to sampled states is monitored alongside the mean and maximum uncertainty to determine convergence, as neither the uncertainty or the configuration space overlap alone is a sufficient metric of convergence. This adaptive sampling scheme is demonstrated by estimating with high precision the solvation free energies of charged particles of Lennard-Jones plus Coulomb functional form. We also compute entropy, enthalpy, and radial distribution functions of unsampled parameter combinations using only the data from these sampled states and use the free energies estimates to examine the deviation of simulations from the Born approximation to the solvation free energy

PaPaS: A Portable, Lightweight, and Generic Framework for Parallel Parameter Studies

The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward since they may need multiple processing tasks and iterations. Furthermore, parameter and performance studies are common approaches used to characterize a simulation, often requiring traversal of a large parameter space. High-performance computers offer practical resources at the expense of users handling the setup, submission, and management of jobs. This work presents the design of PaPaS, a portable, lightweight, and generic workflow framework for conducting parallel parameter and performance studies. Workflows are defined using parameter files based on keyword-value pairs syntax, thus removing from the user the overhead of creating complex scripts to manage the workflow. A parameter set consists of any combination of environment variables, files, partial file contents, and command line arguments. PaPaS is being developed in Python 3 with support for distributed parallelization using SSH, batch systems, and C++ MPI. The PaPaS framework will run as user processes, and can be used in single/multi-node and multi-tenant computing systems. An example simulation using the BehaviorSpace tool from NetLogo and a matrix multiply using OpenMP are presented as parameter and performance studies, respectively. The results demonstrate that the PaPaS framework offers a simple method for defining and managing parameter studies, while increasing resource utilization.Comment: 8 pages, 6 figures, PEARC '18: Practice and Experience in Advanced Research Computing, July 22--26, 2018, Pittsburgh, PA, US

Quantum Mechanics with Trajectories: Quantum Trajectories and Adaptive Grids

Although the foundations of the hydrodynamical formulation of quantum mechanics were laid over 50 years ago, it has only been within the past few years that viable computational implementations have been developed. One approach to solving the hydrodynamic equations uses quantum trajectories as the computational tool. The trajectory equations of motion are described and methods for implementation are discussed, including fitting of the fields to gaussian clusters.Comment: Prepared for CiSE, Computing in Science and Engineering IEEE/AIP special issue on computational chemistr

Metric for attractor overlap

We present the first general metric for attractor overlap (MAO) facilitating an unsupervised comparison of flow data sets. The starting point is two or more attractors, i.e., ensembles of states representing different operating conditions. The proposed metric generalizes the standard Hilbert-space distance between two snapshots to snapshot ensembles of two attractors. A reduced-order analysis for big data and many attractors is enabled by coarse-graining the snapshots into representative clusters with corresponding centroids and population probabilities. For a large number of attractors, MAO is augmented by proximity maps for the snapshots, the centroids, and the attractors, giving scientifically interpretable visual access to the closeness of the states. The coherent structures belonging to the overlap and disjoint states between these attractors are distilled by few representative centroids. We employ MAO for two quite different actuated flow configurations: (1) a two-dimensional wake of the fluidic pinball with vortices in a narrow frequency range and (2) three-dimensional wall turbulence with broadband frequency spectrum manipulated by spanwise traveling transversal surface waves. MAO compares and classifies these actuated flows in agreement with physical intuition. For instance, the first feature coordinate of the attractor proximity map correlates with drag for the fluidic pinball and for the turbulent boundary layer. MAO has a large spectrum of potential applications ranging from a quantitative comparison between numerical simulations and experimental particle-image velocimetry data to the analysis of simulations representing a myriad of different operating conditions.Comment: 33 pages, 20 figure

High-speed detection of emergent market clustering via an unsupervised parallel genetic algorithm

We implement a master-slave parallel genetic algorithm (PGA) with a bespoke log-likelihood fitness function to identify emergent clusters within price evolutions. We use graphics processing units (GPUs) to implement a PGA and visualise the results using disjoint minimal spanning trees (MSTs). We demonstrate that our GPU PGA, implemented on a commercially available general purpose GPU, is able to recover stock clusters in sub-second speed, based on a subset of stocks in the South African market. This represents a pragmatic choice for low-cost, scalable parallel computing and is significantly faster than a prototype serial implementation in an optimised C-based fourth-generation programming language, although the results are not directly comparable due to compiler differences. Combined with fast online intraday correlation matrix estimation from high frequency data for cluster identification, the proposed implementation offers cost-effective, near-real-time risk assessment for financial practitioners.Comment: 10 pages, 5 figures, 4 tables, More thorough discussion of implementatio

Atomistic studies of thin film growth

We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes of the environment of the diffusing entity allows the development of a closed data base of 49 single atom diffusion processes for periphery motion. The activation energy barriers and diffusion paths are calculated using reliable manybody interatomic potentials. The application of the technique to the diffusion of 2-dimensional Cu clusters on Cu(111) shows interesting trends in the diffusion rate and in the frequencies of the microscopic mechanisms which are responsible for the motion of the clusters, as a function of cluster size and temperature. The results are compared with those obtained from yet another novel kinetic Monte Carlo technique in which an open data base of the energetics and diffusion paths of microscopic processes is continuously updated as needed. Comparisons are made with experimental data where available

Towards a lightweight generic computational grid framework for biological research

Background: An increasing number of scientific research projects require access to large-scale computational resources. This is particularly true in the biological field, whether to facilitate the analysis of large high-throughput data sets, or to perform large numbers of complex simulations – a characteristic of the emerging field of systems biology. Results: In this paper we present a lightweight generic framework for combining disparate computational resources at multiple sites (ranging from local computers and clusters to established national Grid services). A detailed guide describing how to set up the framework is available from the following URL: http://igrid-ext.cryst.bbk.ac.uk/portal_guide/. Conclusion: This approach is particularly (but not exclusively) appropriate for large-scale biology projects with multiple collaborators working at different national or international sites. The framework is relatively easy to set up, hides the complexity of Grid middleware from the user, and provides access to resources through a single, uniform interface. It has been developed as part of the European ImmunoGrid project