GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP

2021 ◽  
pp. 109434202110082
Author(s):  
Nikolay Kondratyuk ◽  
Vsevolod Nikolskiy ◽  
Daniil Pavlov ◽  
Vladimir Stegailov
Keyword(s):  
Molecular Dynamics ◽  
High Performance ◽  
Software Performance ◽  
Computing Systems ◽  
Accelerated Molecular Dynamics ◽  
Nvidia Cuda ◽  
Software And Hardware ◽  
Management Capabilities ◽  
Utilization Time ◽  
Performance Computing

Classical molecular dynamics (MD) calculations represent a significant part of the utilization time of high-performance computing systems. As usual, the efficiency of such calculations is based on an interplay of software and hardware that are nowadays moving to hybrid GPU-based technologies. Several well-developed open-source MD codes focused on GPUs differ both in their data management capabilities and in performance. In this work, we analyze the performance of LAMMPS, GROMACS and OpenMM MD packages with different GPU backends on Nvidia Volta and AMD Vega20 GPUs. We consider the efficiency of solving two identical MD models (generic for material science and biomolecular studies) using different software and hardware combinations. We describe our experience in porting the CUDA backend of LAMMPS to ROCm HIP that shows considerable benefits for AMD GPUs comparatively to the OpenCL backend.

scholarly journals Application-based fault tolerance techniques for sparse matrix solvers

2017 ◽  
Vol 32 (5) ◽  
pp. 627-640
Author(s):  
Simon McIntosh–Smith ◽  
Rob Hunt ◽  
James Price ◽  
Alex Warwick Vesztrocy
Keyword(s):  
Fault Tolerance ◽  
High Performance Computing ◽  
High Performance ◽  
Sparse Matrix ◽  
Sparse Matrices ◽  
Error Correcting Codes ◽  
Computing Systems ◽  
Hardware Costs ◽  
Extreme Scale ◽  
Performance Computing

High-performance computing systems continue to increase in size in the quest for ever higher performance. The resulting increased electronic component count, coupled with the decrease in feature sizes of the silicon manufacturing processes used to build these components, may result in future exascale systems being more susceptible to soft errors caused by cosmic radiation than in current high-performance computing systems. Through the use of techniques such as hardware-based error-correcting codes and checkpoint-restart, many of these faults can be mitigated at the cost of increased hardware overhead, run-time, and energy consumption that can be as much as 10–20%. Some predictions expect these overheads to continue to grow over time. For extreme scale systems, these overheads will represent megawatts of power consumption and millions of dollars of additional hardware costs, which could potentially be avoided with more sophisticated fault-tolerance techniques. In this paper we present new software-based fault tolerance techniques that can be applied to one of the most important classes of software in high-performance computing: iterative sparse matrix solvers. Our new techniques enables us to exploit knowledge of the structure of sparse matrices in such a way as to improve the performance, energy efficiency, and fault tolerance of the overall solution.

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