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GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. - Homepage:


Loading the Module

There are a variety of GROMACS modules supported on Terra and Grace. For more information, see our modules page.
Grace Instructions:
To purge unnecessary modules before getting started:

[NetID@grace2]ml purge

List the versions of GROMACS installed (as of 06/21/2021):

[NetID@grace2]mla gromacs

List the required module dependencies for GROMACSversion:

ml spiderGROMACSversion

Finally, load GROMACSversion with the dependencies listed first to setup your environment to run GROMACS:


For example, to use the cpu version:

ml  GCC/7.3.0-2.30  OpenMPI/3.1.1 GROMACS/2018.4-PLUMED-2.5.0

To use the GPU version:

ml GCC/7.3.0-2.30  CUDA/9.2.88  OpenMPI/3.1.1 GROMACS/2018.4-PLUMED-2.5.0

Terra Instructions:
To purge unnecessary modules before getting started:

[ NetID@cluster ~]$module purge

To see all versions of GROMACS available Terra:

[ NetID@cluster ~]$module spider GROMACS

To load a particular version of GROMACS on Terra:

[ NetID@cluster ~]$module load GROMACS/2020-foss-2019b

NOTE: Pay close attention to the information following the version number of the module. This is called the toolchain. This information describes what other modules will be loaded with GROMACS. These modules will be disrupted by use of extraneous modules of different toolchains, so please purge all unnecessary modules prior to using GROMACS.

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 violation of these limits will result in account suspension. Note: Your login session will disconnect after one hour of inactivity.

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