The HECToR Service is now closed and has been superceded by ARCHER.


Details on the GROMACS package. How to access, compile and run the program.

Useful Links


GROMACS is open source software.


As it is open source software, the GROMACS source and binaries are available to all users.


To run GROMACS you need to add the correct module to your environment. You can load the default GROMACS module with:

module add gromacs

The default version of GROMACS on HECToR is 4.6.0.

Once you have added the module you will have access to the GROMACS executables in your path. The executables are classified according to the suffix. The available suffices on HECToR are:

  • _mpi_d - parallel, double-precision executables.
  • _mpi - parallel, single-precision executables.
  • _d - serial, double-precision executables.
  • *no suffix* - serial, single-precision executables.

Example Job Submission Script

An example GROMACS job submission script is shown below.

#!/bin/bash --login
#PBS -N gromacs_job
#PBS -l mppwidth=4096
#PBS -l mppnppn=32
#PBS -l walltime=00:05:00
# Replace this with your budget
#PBS -A z01

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.

# Load the GROMACS module 
module add gromacs

# Run NWChem using the input my_file.nw
aprun -n 4096 -N 32 mdrun_mpi