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Running GROMACS on GPU instances

Comparing the performance of real applications across different Amazon Elastic Compute Cloud (Amazon EC2) instance types is the best way we’ve found for finding optimal configurations for HPC applications here at AWS. Previously, we wrote …

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New: Introducing AWS ParallelCluster 3

Running HPC workloads, like computational fluid dynamics (CFD), molecular dynamics, or weather forecasting typically involves a lot of moving parts. You need a hundreds or thousands of compute cores, a job scheduler for keeping them fed, a …

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GROMACS price-performance optimizations on AWS

Molecular dynamics (MD) is a simulation method for analyzing the movement and tracing trajectories of atoms and molecules where the dynamics of a system evolve over time. MD simulations are used across various domains such as material …

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