Posts by Szilárd Páll
Simulation / Modeling / Design
Apr 14, 2023
A Guide to CUDA Graphs in GROMACS 2023
GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very...
13 MIN READ
Simulation / Modeling / Design
Feb 09, 2023
Massively Improved Multi-node NVIDIA GPU Scalability with GROMACS
GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes...
8 MIN READ
Simulation / Modeling / Design
Oct 08, 2021
Maximizing GROMACS Throughput with Multiple Simulations per GPU Using MPS and MIG
GROMACS, a simulation package for biomolecular systems, is one of the most highly used scientific software applications worldwide, and a key tool in...
19 MIN READ