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.


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Simulation Code Gromacs 2018 (Single Precision)
Analysis Type Molecular dynamics
Description Gromacs example using MPI
Suggested Hardware Onyx / 4 cores
Command
cd d.dppc; gmx_mpi grompp -v; mpirun -np $RESCALE_CORES_PER_SLOT gmx_mpi mdrun
Estimated Run Time 7 minutes
Previous versions Import Job Setup v2016