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VASP is a software package for atomic-scale materials modeling. It's one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. We'll give an overview on the status of porting VASP to GPUs with OpenACC. Parts of VASP were previously ported to CUDA C with good speed-ups on GPUs, but also with an increase in the maintenance workload, because VASP is otherwise written wholly in Fortran. We'll discuss OpenACC performance relative to CUDA, the impact of OpenACC on VASP code maintenance, and challenges encountered in the port related to management of aggregate data structures. Finally, we'll discuss possible future solutions for data management that would simplify both new development and the maintenance of VASP and similar large production applications on GPUs.

VASP is a software package for atomic-scale materials modeling. It's one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. We'll give an overview on the status of porting VASP to GPUs with OpenACC. Parts of VASP were previously ported to CUDA C with good speed-ups on GPUs, but also with an increase in the maintenance workload, because VASP is otherwise written wholly in Fortran. We'll discuss OpenACC performance relative to CUDA, the impact of OpenACC on VASP code maintenance, and challenges encountered in the port related to management of aggregate data structures. Finally, we'll discuss possible future solutions for data management that would simplify both new development and the maintenance of VASP and similar large production applications on GPUs.

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Topics:
HPC and Supercomputing
Type:
Talk
Event:
GTC Europe
Year:
2018
Session ID:
E8367
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Abstract:
VASP is a software package for atomic-scale materials modeling. It''s one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. We''ll give an overview and status of porting VASP to GPUs with OpenACC. Parts of VASP were previously ported to CUDA C with good speed-ups on GPUs, but also with an increase in the maintenance workload as VASP is otherwise written wholly in Fortran. We''ll discuss OpenACC performance relative to CUDA, the impact of OpenACC on VASP code maintenance, and challenges encountered in the port related to management of aggregate data structures. Finally, we''ll discuss possible future solutions for data management that would simplify both new development and maintenance of VASP and similar large production applications on GPUs.
VASP is a software package for atomic-scale materials modeling. It''s one of the most widely used codes for electronic-structure calculations and first-principles molecular dynamics. We''ll give an overview and status of porting VASP to GPUs with OpenACC. Parts of VASP were previously ported to CUDA C with good speed-ups on GPUs, but also with an increase in the maintenance workload as VASP is otherwise written wholly in Fortran. We''ll discuss OpenACC performance relative to CUDA, the impact of OpenACC on VASP code maintenance, and challenges encountered in the port related to management of aggregate data structures. Finally, we''ll discuss possible future solutions for data management that would simplify both new development and maintenance of VASP and similar large production applications on GPUs.  Back
 
Topics:
Computational Biology & Chemistry
Type:
Talk
Event:
GTC Silicon Valley
Year:
2018
Session ID:
S8750
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Abstract:
VASP 是用于原子级材料建模的软件包。 它是用于电子结构计算和第一性原理分子动力学的最广泛使用的代码之一。 我们将概述通过 OpenACC 将 VASP 移植到 GPU 的状态。 以前将 VASP 的某些部分移植到 CUDA C 时,可以在 GPU 上实现良好的加速,但是由于 VASP 完全用Fortran 编写,因此增加了维护工作量。 我们将讨论 OpenACC 相对于 CUDA 的性能,OpenACC 对 VASP 代码维护的影响以及与聚合数据结构管理相关的端口挑战。 最后,我们将讨论未来可能的数据管理解决方案,这些解决方案将简化 VASP 的新开发和维护以及 GPU 上的类似大型生产应用程序。
VASP 是用于原子级材料建模的软件包。 它是用于电子结构计算和第一性原理分子动力学的最广泛使用的代码之一。 我们将概述通过 OpenACC 将 VASP 移植到 GPU 的状态。 以前将 VASP 的某些部分移植到 CUDA C 时,可以在 GPU 上实现良好的加速,但是由于 VASP 完全用Fortran 编写,因此增加了维护工作量。 我们将讨论 OpenACC 相对于 CUDA 的性能,OpenACC 对 VASP 代码维护的影响以及与聚合数据结构管理相关的端口挑战。 最后,我们将讨论未来可能的数据管理解决方案,这些解决方案将简化 VASP 的新开发和维护以及 GPU 上的类似大型生产应用程序。  Back
 
Topics:
HPC and Supercomputing
Type:
Talk
Event:
GTC China
Year:
2019
Session ID:
CN9601
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