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Versionmodulenotes
2020.4gromacs/2020.4
2020.4gromacs/2020.4-plumedwith plumed support

Required modules

  1. CPU version
    1. intel/20.0.3
    2. mvapich2/2.3.4 OR mpich/3.3.2
  2. GPU version
    1. intel/19.0.3
    2. cuda/10.2.89
    3. mvapich2/2.3.4 OR mpich/3.3.2


Code Block
languagebash
srun $(which gmx_mpi) (gromacs programs)

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