Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Data Mining - Concepts and Techniques.

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Using Mpi Portable Parallel Programming With The Message Passing Interface

Data analysis often entails a multitude of heterogeneous steps, from the application of various command line tools to the usage of scripting languages like R or Python for the generation of plots and tables. It is widely recognized that data analyses should ideally be conducted in a reproducible way. Reproducibility enables technical validation and regeneration of results on the original or even new data. However, reproducibility alone is by no means sufficient to deliver an analysis that is of lasting impact (i.e., sustainable) for the field, or even just one research group. We postulate that it is equally important to ensure adaptability and transparency. The former describes the ability to modify the analysis to answer extended or slightly different research questions. The latter describes the ability to understand the analysis in order to judge whether it is not only technically, but methodologically valid. Here, we analyze the properties needed for a data analysis to become reproducible, adaptable, and transparent. We show how the popular workflow management system Snakemake can be used to guarantee this, and how it enables an ergonomic, combined, unified representation of all steps involved in data analysis, ranging from raw data processing, to quality control and fine-grained, interactive exploration and plotting of final results.

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Sustainable data analysis with Snakemake.

High-performance computing (HPC) systems are growing more powerful by utilizing more hardware components. As the system mean-time-before-failure correspondingly drops, applications must checkpoint more frequently to make progress. However, as the system memory sizes grow faster than the bandwidth to the parallel file system, the cost of checkpointing begins to dominate application run times. Multi-level checkpointing potentially solves this problem through multiple types of checkpoints with different costs and different levels of resiliency in a single run. This solution employs lightweight checkpoints to handle the most common failure modes and relies on more expensive checkpoints for less common, but more severe failures. This theoretically promising approach has not been fully evaluated in a large- scale, production system context. We have designed the Scalable Checkpoint/Restart (SCR) library, a multi-level checkpoint system that writes checkpoints to RAM, Flash, or disk on the compute nodes in addition to the parallel file system. We present the performance and reliability properties of SCR as well as a probabilistic Markov model that predicts its performance on current and future systems. We show that multi-level checkpointing improves efficiency on existing large-scale systems and that this benefit increases as the system size grows. In particular, we developed low-cost checkpoint schemes that are 100x-1000x faster than the parallel file system and effective against 85% of our system failures. This leads to a gain in machine efficiency of up to 35%, and it reduces the the load on the parallel file system by a factor of two on current and future systems.

Design, Modeling, and Evaluation of a Scalable Multi-level Checkpointing System

Predictable performance is important for understanding and alleviating application performance issues; quantifying the effects of source code, compiler, or system software changes; estimating the time required for batch jobs; and determining the allocation requests for proposals. Our experiments show that on a Cray XE system, the execution time of a communication-heavy parallel application ranges from 28% faster to 41% slower than the average observed performance. Blue Gene systems, on the other hand, demonstrate no noticeable run-to-run variability. In this paper, we focus on Cray machines and investigate potential causes for performance variability such as OS jitter, shape of the allocated partition, and interference from other jobs sharing the same network links. Reducing such variability could improve overall throughput at a computer center and save energy costs.

/pdf/there-goes-the-neighborhood-performance-degradation-due-to-2bd516y4mz.pdf

There goes the neighborhood: performance degradation due to nearby jobs

As the capability and component count of systems increase, the MTBF decreases. Typically, applications tolerate failures with checkpoint/restart to a parallel file system (PFS). While simple, this approach can suffer from contention for PFS resources. Multi-level checkpointing is a promising solution. However, while multi-level checkpointing is successful on today's machines, it is not expected to be sufficient for exascale class machines, which are predicted to have orders of magnitude larger memory sizes and failure rates. Our solution combines the benefits of non-blocking and multi-level checkpointing. In this paper, we present the design of our system and model its performance. Our experiments show that our system can improve efficiency by 1.1 to 2.0x on future machines. Additionally, applications using our checkpointing system can achieve high efficiency even when using a PFS with lower bandwidth.

Design and modeling of a non-blocking checkpointing system

High-performance computing (HPC) systems are growing more powerful by utilizing more hardware components. As the system mean-time-before-failure correspondingly drops, applications must checkpoint more frequently to make progress. However, as the system memory sizes grow faster than the bandwidth to the parallel file system, the cost of checkpointing begins to dominate application run times. A potential solution to this problem is to use multi-level checkpointing, which employs multiple types of checkpoints with different costs and different levels of resiliency in a single run. The goal is to design light-weight checkpoints to handle the most common failure modes and rely on more expensive checkpoints for less common, but more severe failures. While this approach is theoretically promising, it has not been fully evaluated in a large-scale, production system context. To this end we have designed a system, called the Scalable Checkpoint/Restart (SCR) library, that writes checkpoints to storage on the compute nodes utilizing RAM, Flash, or disk, in addition to the parallel file system. We present the performance and reliability properties of SCR as well as a probabilistic Markov model that predicts its performance on current and future systems. We show that multi-level checkpointing improves efficiency on existing large-scale systems and thatmore » this benefit increases as the system size grows. In particular, we developed low-cost checkpoint schemes that are 100x-1000x faster than the parallel file system and effective against 85% of our system failures. This leads to a gain in machine efficiency of up to 35%, and it reduces the the load on the parallel file system by a factor of two on current and future systems.« less

/pdf/detailed-modeling-design-and-evaluation-of-a-scalable-multi-5gc15nfsz8.pdf

Detailed Modeling, Design, and Evaluation of a Scalable Multi-level Checkpointing System

Burst buffers are becoming an indispensable hardware resource on large-scale supercomputers to buffer the bursty I/O from scientific applications. However, there is a lack of software support for burst buffers to be efficiently shared by applications within a batch-submitted job and recycled across different batch jobs. In addition, burst buffers need to cope with a variety of challenging I/O patterns from data-intensive scientific applications. In this study, we have designed an ephemeral Burst Buffer File System (BurstFS) that supports scalable and efficient aggregation of I/O bandwidth from burst buffers while having the same life cycle as a batch-submitted job. BurstFS features several techniques including scalable metadata indexing, co-located I/O delegation, and server-side read clustering and pipelining. Through extensive tuning and analysis, we have validated that BurstFS has accomplished our design objectives, with linear scalability in terms of aggregated I/O bandwidth for parallel writes and reads.

Kathryn Mohror

Papers

Design, Modeling, and Evaluation of a Scalable Multi-level Checkpointing System

There goes the neighborhood: performance degradation due to nearby jobs

Design and modeling of a non-blocking checkpointing system

Detailed Modeling, Design, and Evaluation of a Scalable Multi-level Checkpointing System

An ephemeral burst-buffer file system for scientific applications