Impact of NVLink and Multi-GPU Scaling on Efficiency for Various Job Sizes in VASP GPU Edition.
Posted: Sat May 04, 2024 1:14 pm
Hello VASP Community,
I am currently exploring the GPU-accelerated version of VASP and have a couple of questions regarding its performance and configuration:
1. NVLink Connectivity: Does establishing NVLink connections between multiple GPUs affect the overall efficiency of calculations? If so, how significant is this impact for larger simulations?
2. Job Scaling Across Multiple GPUs: What are the efficiency differences between running multiple small system jobs on several GPUs vs. a single large system job across the same number of GPUs? Does the nature of the system size influence the computational efficiency or resource utilization in a notable way?
Any insights or experiences regarding these aspects would be greatly appreciated.
Thank you!
Zhao
I am currently exploring the GPU-accelerated version of VASP and have a couple of questions regarding its performance and configuration:
1. NVLink Connectivity: Does establishing NVLink connections between multiple GPUs affect the overall efficiency of calculations? If so, how significant is this impact for larger simulations?
2. Job Scaling Across Multiple GPUs: What are the efficiency differences between running multiple small system jobs on several GPUs vs. a single large system job across the same number of GPUs? Does the nature of the system size influence the computational efficiency or resource utilization in a notable way?
Any insights or experiences regarding these aspects would be greatly appreciated.
Thank you!
Zhao