Run a simple benchmark

To download an example benchmark:

  1. Make a new directory within GROMACS called tests and change into it:

    cd $gromacs_root/tests
  2. Download a test package, for example:

    wget -N http://www.prace-ri.eu/UEABS/GROMACS/1.2/GROMACS_TestCaseA.tar.gz
  3. Unzip the package:

    tar -zxvf GROMACS_TestCaseA.tar.gz
  4. Run the benchmark using 40 cores, single-threaded:

    $gromacs_install/bin/GMXRC.bash 
    OMP_NUM_THREADS=1 mpirun -np 40 ${gromacs_install}/bin/gmx_mpi mdrun -s ion_channel.tpr -maxh 0.50 -resethway -noconfout -nsteps 10000 -pin on -npme 0 -g logfile

    Note: the benchmark will take in the region of 10s of minutes, but this will vary from system to system.

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