. Author manuscript; available in PMC: 2024 Feb 27.

Published in final edited form as: Proc Int Conf High Perform Comput Asia Pac Reg HPC Asia 2023 Workshops (2023). 2023 Feb 27;2023:35–49. doi: 10.1145/3581576.3581621

Table 8.

NAMD single-GPU performance for 1M-atom STMV simulation, NVE ensemble with 12Å cutoff, rigid bond constraints, multiple time stepping with 2fs fast time step, and 4fs for PME. Green rows indicate development kit hardware.

CPU : Cores:SMT:Threads	GPU	Comp.	(ns/day)

ThunderX2 : 32:4:8	V100-PCIe	GCC	9.43
2xPower9 : 42:4:7	V100-NVLINK	XLC	10.26
2xXeon 6134 : 16:2:8	A100-PCIe	ICC	14.52
Ampere Altra : 80:1:40	A100-PCIe	GCC	15.09
DGX-A100 : 128:2:8	A100-SXM4	GCC	15.87