Dear users, we have installed a new software: GROMACS 2020 for CUDA.
[sagon@login2 GROMACS][master] $ ml spider GROMACS/2020
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GROMACS: GROMACS/2020
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Description:
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. This is a GPU enabled build,
containing both MPI and threadMPI binaries.
You will need to load all module(s) on any one of the lines below before the "GROMACS/2020" module is available to load.
GCC/8.3.0 CUDA/10.1.243 OpenMPI/3.1.4
Help:
Description
===========
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.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
More information
================
- Homepage: http://www.gromacs.org
Here is an example to use it on Baobab.