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 Code | Gromacs 2018 (Single Precision) |
| Analysis Type | Molecular dynamics |
| Description | Gromacs example using MPI |
| Suggested Hardware | Emerald / 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 |