GROMACS
Description
GROMACS is a versatile package that can perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. - Homepage: http://www.gromacs.org
Access
There are a variety of GROMACS modules supported on Grace and ACES. For more information, see our modules page.
Loading the Module
To find what GROMACS versions are available, use module spider:
module spider GROMACS
To learn how to load a specific module version, use module spider:
module spider GROMACS/2023.3-CUDA-11.8.0
You will need to load all module(s) on any one of the lines below before the "GROMACS/2023.3-CUDA-11.8.0" module is available to load.
GCC/12.3.0 OpenMPI/4.1.5
Read more about toolchains.
Finally, to load GROMACS:
module load GCC/12.3.0 OpenMPI/4.1.5 GROMACS/2023.3-CUDA-11.8.0
To find what GROMACS versions are available, use module spider:
module spider GROMACS
To learn how to load a specific module version, use module spider:
module spider GROMACS/2023.3-CUDA-11.8.0
You will need to load all module(s) on any one of the lines below before the "GROMACS/2023.3-CUDA-11.8.0" module is available to load.
GCC/12.3.0 OpenMPI/4.1.5
Read more about toolchains.
Finally, to load GROMACS:
module load GCC/12.3.0 OpenMPI/4.1.5 GROMACS/2023.3-CUDA-11.8.0
To find what GROMACS versions are available, use module spider:
module spider GROMACS
To learn how to load a specific module version, use module spider:
module spider GROMACS/2024.1
You will need to load all module(s) on any one of the lines below before the "GROMACS/2024.1" module is available to load.
GCC/13.2.0 OpenMPI/4.1.6
Read more about toolchains.
Finally, to load GROMACS:
module load GCC/13.2.0 OpenMPI/4.1.6 GROMACS/2024.1
To find what GROMACS versions are available, use module spider:
module spider GROMACS
To learn how to load a specific module version, use module spider:
module spider GROMACS/2024.1
You will need to load all module(s) on any one of the lines below before the "GROMACS/2024.1" module is available to load.
GCC/13.2.0 OpenMPI/4.1.6
Read more about toolchains.
Finally, to load GROMACS:
module load GCC/13.2.0 OpenMPI/4.1.6 GROMACS/2024.1
Usage on the Login Nodes
Please limit interactive processing to short, non-intensive usage. Use non-interactive batch jobs for resource-intensive and/or multiple-core processing. Users are requested to be responsible and courteous to other users when using software on the login nodes.
The most important processing limits here are:
- ONE HOUR of PROCESSING TIME per login session.
- EIGHT CORES per login session on the same node or (cumulatively) across all login nodes.
Anyone found violating the processing limits will have their processes killed without warning. Repeated violations of these limits will result in account suspension.
Note: Your login session will disconnect after one hour of inactivity.