Replica Exchange (RE) simulations have emerged as an important algorithmic tool for the molecular sciences. RE simulations involve the concurrent execution of independent simulations which infrequently interact and exchange information. The next set of simulation parameters are based upon the outcome of the exchanges. Typically RE functionality is integrated into the molecular simulation software package. A primary motivation of the tight integration of RE functionality with simulation codes has been performance. This is limiting at multiple levels. First, advances in the RE methodology are tied to the molecular simulation code. Consequently these advances remain confined to the molecular simulation code for which they were developed. Second, it is difficult to extend or experiment with novel RE algorithms, since expertise in the molecular simulation code is typically required. In this paper, we propose the RepEx framework which address these aforementioned shortcomings of existing approaches, while striking the balance between flexibility (any RE scheme) and scalability (tens of thousands of replicas) over a diverse range of platforms. RepEx is designed to use a pilot-job based runtime system and support diverse RE Patterns and Execution Modes. RE Patterns are concerned with synchronization mechanisms in RE simulation, and Execution Modes with spatial and temporal mapping of workload to the CPU cores. We discuss how the design and implementation yield the following primary contributions of the RepEx framework: (i) its ability to support different RE schemes independent of molecular simulation codes, (ii) provide the ability to execute different exchange schemes and replica counts independent of the specific availability of resources, (iii) provide a runtime system that has first-class support for task-level parallelism, and (iv) required scalability along multiple dimensions.
REPDSTR module of the CHARMM: Ref. @cite_16 presents an implementation of a 2D US H-REMD method, implemented in REPDSTR module of the CHARMM @cite_25 . REPDSTR uses an MPI level parallel parallel mode where to each replica are assigned multiple MPI processes and dedicated I O routines. To improve sampling efficiency, exchange attempts are performed alternatively along the two dimensions.
@cite_16 @cite_25
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An extremely scalable computational strategy is described for calculations of the potential of mean force (PMF) in multidimensions on massively distributed supercomputers. The approach involves coupling thousands of umbrella sampling (US) simulation windows distributed to cover the space of order parameters with a Hamiltonian molecular dynamics replica-exchange (H-REMD) algorithm to enhance the sampling of each simulation. In the present application, US H-REMD is carried out in a two-dimensional (2D) space and exchanges are attempted alternatively along the two axes corresponding to the two order parameters. The US H-REMD strategy is implemented on the basis of parallel parallel multiple copy protocol at the MPI level, and therefore can fully exploit computing power of large-scale supercomputers. Here the novel technique is illustrated using the leadership supercomputer IBM Blue Gene P with an application to a typical biomolecular calculation of general interest, namely the binding of calcium ions to the ... We describe methods to perform replica exchange molecular dynamics (REMD) simulations asynchronously (ASyncRE). The methods are designed to facilitate large scale REMD simulations on grid computing networks consisting of heterogeneous and distributed computing environments as well as on homogeneous high-performance clusters. We have implemented these methods on NSF (National Science Foundation) XSEDE (Extreme Science and Engineering Discovery Environment) clusters and BOINC (Berkeley Open Infrastructure for Network Computing) distributed computing networks at Temple University and Brooklyn College at CUNY (the City University of New York). They are also being implemented on the IBM World Community Grid. To illustrate the methods, we have performed extensive (more than 60 ms in aggregate) simulations for the beta-cyclodextrin-heptanoate host-guest system in the context of one- and two-dimensional ASyncRE, and we used the results to estimate absolute binding free energies using the binding energy distribution analysis method. We propose ways to improve the efficiency of REMD simulations: these include increasing the number of exchanges attempted after a specified molecular dynamics (MD) period up to the fast exchange limit and or adjusting the MD period to allow sufficient internal relaxation within each thermodynamic state. Although ASyncRE simulations generally require long MD periods (>picoseconds) per replica exchange cycle to minimize the overhead imposed by heterogeneous computing networks, we found that it is possible to reach an efficiency similar to conventional synchronous REMD, by optimizing the combination of the MD period and the number of exchanges attempted per cycle. © 2015 Wiley Periodicals, Inc. Abstract This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop s on gpu hardware using single precision. The simulations use a vortex particle method to solve the Navier–Stokes equations, with a highly parallel fast multipole method ( fmm ) as numerical engine, and match the current record in mesh size for this application, a cube of 4096 3 computational points solved with a spectral method. The standard numerical approach used in this field is the pseudo-spectral method, relying on the fft algorithm as the numerical engine. The particle-based simulations presented in this paper quantitatively match the kinetic energy spectrum obtained with a pseudo-spectral method, using a trusted code. In terms of parallel performance, weak scaling results show the fmm -based vortex method achieving 74 parallel efficiency on 4096 processes (one gpu per mpi process, 3 gpu s per node of the tsubame -2.0 system). The fft -based spectral method is able to achieve just 14 parallel efficiency on the same number of mpi processes (using only cpu cores), due to the all-to-all communication pattern of the fft algorithm. The calculation time for one time step was 108 s for the vortex method and 154 s for the spectral method, under these conditions. Computing with 69 billion particles, this work exceeds by an order of magnitude the largest vortex-method calculations to date. Most high-performance, scientific libraries have adopted hybrid parallelization schemes - such as the popular MPI+OpenMP hybridization - to benefit from the capacities of modern distributed-memory machines. While these approaches have shown to achieve high performance, they require a lot of effort to design and maintain sophisticated synchronization communication strategies. On the other hand, task-based programming paradigms aim at delegating this burden to a runtime system for maximizing productivity. In this article, we assess the potential of task-based fast multipole methods (FMM) on clusters of multicore processors. We propose both a hybrid MPI+task FMM parallelization and a pure task-based parallelization where the MPI communications are implicitly handled by the runtime system. The latter approach yields a very compact code following a sequential task-based programming model. We show that task-based approaches can compete with a hybrid MPI+OpenMP highly optimized code and that furthermore the compact task-based scheme fully matches the performance of the sophisticated, hybrid MPI+task version, ensuring performance while maximizing productivity. We illustrate our discussion with the ScalFMM FMM library and the StarPU runtime system.