Gromacs Parallelization Example

Gromacs is a package used to simulate molecular dynamics, predominantly for biochemical molecules. It is also very proficient in calculating non-bonded interactions in non-biological systems, such as polymers.

This is an example showcasing the parallelization capabilities of Gromacs on Rescale.

Simulation CodeGromacs 2018 (Single Precision)
Analysis TypeMolecular dynamics
DescriptionGromacs example using MPI
Suggested HardwareEmerald / 4 cores
cd d.dppc; gmx_mpi grompp -v; mpirun -np $RESCALE_CORES_PER_SLOT gmx_mpi mdrun
Estimated Run Time7 minutes
Previous versionsImport Job Setup v2016