GROMACS-Sapelo2

Category

Chemistry

Program On

Sapelo2

Version

4.5.6-gompi-2019b, 2019.4-fosscuda-2019b-PLUMED-2.5.3, 2020-fosscuda-2019b, 2020.3-fosscuda-2019b, 2021.2-fosscuda-2020b, 2021.3-fosscuda-2020b, 2021.4-fosscuda-2020b

Author / Distributor

First developed in Herman Berendsens group at Groningen University.

Current head authors and project leaders:

Erik Lindahl (Stockholm Center for Biomembrane Research, Stockholm, SE) David van der Spoel (Biomedical Centre, Uppsala, SE) Berk Hess (Max Planck Institute for Polymer Research, Mainz, DE) .

Description

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

Running Program

Also refer to Running Jobs on Sapelo2.

For more information on Environment Modules on Sapelo2 please see the Lmod page.

Version 2019.4

This version was compiled with fosscuda-2019b. It was patched with PLUMED. It is installed in /apps/eb/GROMACS/2019.4-fosscuda-2019b-PLUMED-2.5.3. To use this version of Gromacs, please first load its module with

module load GROMACS/2019.4-fosscuda-2019b-PLUMED-2.5.3

Version 2020

This version was compiled with fosscuda-2019b. It is installed in apps/eb/GROMACS/2020-foss-2019b. To use this version of Gromacs, please first load its module with

module load GROMACS/2020-foss-2019b

Version 2020.3

This version was compiled with fosscuda-2019b. It is installed in apps/eb/GROMACS/2020.3-foss-2019b. To use this version of Gromacs, please first load its module with

module load GROMACS/2020.3-foss-2019b

Version 2021.2

This version was compiled with fosscuda-2020b. It is installed in apps/eb/GROMACS/2021.2-foss-2020b. To use this version of Gromacs, please first load its module with

module load GROMACS/2021.2-foss-2020b

Version 2021.3

This version was compiled with fosscuda-2020b. It is installed in apps/eb/GROMACS/2021.3-foss-2020b. To use this version of Gromacs, please first load its module with

module load GROMACS/2021.3-foss-2020b

Note that this version of Gromacs works on nodes with K20Xm, K40, K80, P100, and V100 GPU cards.

Version 2021.4

This version was compiled with fosscuda-2020b. It is installed in apps/eb/GROMACS/2021.4-foss-2020b. To use this version of Gromacs, please first load its module with

module load GROMACS/2021.4-foss-2020b

Sample job submission script sub.sh to run v. 2021.3 and use 10 CPU cores and 1 GPU K40 card:

#PBS -S /bin/bash
#PBS -q gpu_q
#PBS -N testjob
#PBS -l nodes=1:ppn=10:gpus=1:K40
#PBS -l walltime=4:00:00:00
#PBS -l mem=20gb

cd $PBS_O_WORKDIR

module load GROMACS/2021.3-foss-2020b

source $EBROOTGROMACS/bin/GMXRC

gmx mdrun -nt $PBS_NP [options]

where [options] need to be replaced by the arguments you wish to use. The job name testjob should be replaced by a name that is appropriate for your job. Also, choose an appropriate number of cores per node (ppn), a suitable wall time (the example above specifies 4 days), and a suitable amount of memory.

Documentation

Please see http://www.gromacs.org/

System

64-bit Linux