More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018

We identify hardware that is optimal to produce molecular dynamics trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the costs of the nodes, which may include their lifetime costs for energy and cooling. In agreement with our earlier investigation using GROMACS 4.6 on hardware of 2014, the performance to price ratio of consumer GPU nodes is considerably higher than that of CPU nodes. However, with GROMACS 2018, the optimal CPU to GPU processing power balance has shifted even more towards the GPU. Hence, nodes optimized for GROMACS 2018 and later versions enable a significantly higher performance to price ratio than nodes optimized for older GROMACS versions. Moreover, the shift towards GPU processing allows to cheaply upgrade old nodes with recent GPUs, yielding essentially the same performance as comparable brand-new hardware.Comment: 41 pages, 13 figures, 4 tables. This updated version includes the following improvements: - most notably, added benchmarks for two coarse grain MARTINI systems VES and BIG, resulting in a new Figure 13 - fixed typos - made text clearer in some places - added two more benchmarks for MEM and RIB systems (E3-1240v6 + RTX 2080 / 2080Ti

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well exploited with a combination of SIMD, multi-threading, and MPI-based SPMD/MPMD parallelism, while GPUs can be used as accelerators to compute interactions offloaded from the CPU. Here we evaluate which hardware produces trajectories with GROMACS 4.6 or 5.0 in the most economical way. We have assembled and benchmarked compute nodes with various CPU/GPU combinations to identify optimal compositions in terms of raw trajectory production rate, performance-to-price ratio, energy efficiency, and several other criteria. Though hardware prices are naturally subject to trends and fluctuations, general tendencies are clearly visible. Adding any type of GPU significantly boosts a node's simulation performance. For inexpensive consumer-class GPUs this improvement equally reflects in the performance-to-price ratio. Although memory issues in consumer-class GPUs could pass unnoticed since these cards do not support ECC memory, unreliable GPUs can be sorted out with memory checking tools. Apart from the obvious determinants for cost-efficiency like hardware expenses and raw performance, the energy consumption of a node is a major cost factor. Over the typical hardware lifetime until replacement of a few years, the costs for electrical power and cooling can become larger than the costs of the hardware itself. Taking that into account, nodes with a well-balanced ratio of CPU and consumer-class GPU resources produce the maximum amount of GROMACS trajectory over their lifetime

Radio-Astronomical Imaging on Accelerators

Imaging is considered the most compute-intensive and therefore most challenging part of a radio-astronomical data-processing pipeline. To reach the high dynamic ranges imposed by the high sensitivity and large field of view of the new generation of radio telescopes such as the Square Kilometre Array (SKA), we need to be able to correct for direction-independent effects (DIEs) such as the curvature of the earth as well as for direction-dependent time-varying effects (DDEs) such as those caused by the ionosphere during imaging. The novel Image-Domain gridding (IDG) algorithm was designed to avoid the performance bottlenecks of traditional imaging algorithms. We implement, optimize, and analyze the performance and energy efficiency of IDG on a variety of hardware platforms to find which platform is the best for IDG. We analyze traditional CPUs, as well as several accelerators architectures. IDG alleviates the limitations of traditional imaging algorithms while it enables the advantages of GPU acceleration: better performance at lower power consumption. The hardware-software co-design has resulted in a highly efficient imager. This makes IDG on GPUs an ideal candidate for meeting the computational and energy efficiency constraints of the SKA. IDG has been integrated with a widely-used astronomical imager (WSClean) and is now being used in production by a variety of different radio observatories such as LOFAR and the MWA. It is not only faster and more energy-efficient than its competitors, but it also produces better quality images

Reviewing GPU architectures to build efficient back projection for parallel geometries

Back-Projection is the major algorithm in Computed Tomography to reconstruct images from a set of recorded projections. It is used for both fast analytical methods and high-quality iterative techniques. X-ray imaging facilities rely on Back-Projection to reconstruct internal structures in material samples and living organisms with high spatial and temporal resolution. Fast image reconstruction is also essential to track and control processes under study in real-time. In this article, we present efficient implementations of the Back-Projection algorithm for parallel hardware. We survey a range of parallel architectures presented by the major hardware vendors during the last 10 years. Similarities and differences between these architectures are analyzed and we highlight how specific features can be used to enhance the reconstruction performance. In particular, we build a performance model to find hardware hotspots and propose several optimizations to balance the load between texture engine, computational and special function units, as well as different types of memory maximizing the utilization of all GPU subsystems in parallel. We further show that targeting architecture-specific features allows one to boost the performance 2–7 times compared to the current state-of-the-art algorithms used in standard reconstructions codes. The suggested load-balancing approach is not limited to the back-projection but can be used as a general optimization strategy for implementing parallel algorithms