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.

Import Job Setup Get Job Results

Simulation Code Gromacs 2016.1
Analysis Type Molecular dynamics
Description Gromacs example using MPI
Suggested Hardware Onyx / 4 cores
cd d.dppc; gmx grompp -v; mpirun -np $RESCALE_CORES_PER_SLOT gmx_mpi mdrun
Estimated Run Time 7 minutes