This announcement is to inform users that we have upgraded some GPU applications provided on SQUID and reviewed and optimized their build settings to improve performance.

In particular, GROMACS now achieves significantly improved execution performance by utilizing GPUs for the fast Fourier transform used in long-range interaction calculations. In the STMV (Satellite Tobacco Mosaic Virus) benchmark calculation, as shown in the graph below, the updated modules achieved a speedup of 2.3 to 2.9 times compared with the previously provided modules.

Please note that some execution procedures have also changed. For details, please refer to the GROMACS usage page.

 

To use the latest GPU applications, load the BaseApp module first, and then load the following modules.

GROMACS
- gromacs/2025.4mpi.GPU (for multi-node use)
- gromacs/2025.4.GPU (for single-node use)

LAMMPS
- lammps/22Jul2025_update2.GPU

Quantum ESPRESSO
- QuantumESPRESSO/7.4.GPU