diff --git a/examples/USER/misc/grem/README b/examples/USER/misc/grem/README index e064c7443e..a9d37ea869 100644 --- a/examples/USER/misc/grem/README +++ b/examples/USER/misc/grem/README @@ -5,8 +5,8 @@ Examples: --------------------------------------------------- lj-single: - This example is the simplest case scenerio utilizing the generalized - ensembled defined by fix_grem. It utilizes only 1 replica and requires + This example is the simplest case scenario utilizing the generalized + ensemble defined by fix_grem. It utilizes only 1 replica and requires the LAMMPS executable to be run as usual: mpirun -np 4 lmp_mpi -in in.gREM-npt @@ -18,8 +18,11 @@ Examples: lj-6rep: This example utilizes an external python script to handle swaps between - replicas. Included is run.sh, which requires the path to the LAMMPS - executable. If complied with mpi, multiple processors can be used as: + replicas. Included is run.sh, which requires the path to your LAMMPS + executable. The python script is fragile as it relies on parsing output files + from the LAMMPS run and moving LAMMPS data files between directories. Use + caution if modifying this example further. If complied with mpi, multiple + processors can be used as: ./run.sh $NUM_PROCS @@ -43,7 +46,7 @@ Examples: This is an example using the internal replica exchange module. While fast in comparison to the python version, it requires substantial resources (at least 1 proc per replica). Instead of stopping LAMMPS every exchange - attempt, all replicas are run concurrantly, and exchanges take place + attempt, all replicas are run concurrently, and exchanges take place internally. This requires use of LAMMPS partition mode, via the command line using the -p flag. Input files require world type variables defining the parameters of each replica. The included example with 4 replicas must