Loading examples/USER/misc/grem/README +8 −5 Original line number Original line Diff line number Diff line Loading @@ -5,8 +5,8 @@ Examples: --------------------------------------------------- --------------------------------------------------- lj-single: lj-single: This example is the simplest case scenerio utilizing the generalized This example is the simplest case scenario utilizing the generalized ensembled defined by fix_grem. It utilizes only 1 replica and requires ensemble defined by fix_grem. It utilizes only 1 replica and requires the LAMMPS executable to be run as usual: the LAMMPS executable to be run as usual: mpirun -np 4 lmp_mpi -in in.gREM-npt mpirun -np 4 lmp_mpi -in in.gREM-npt Loading @@ -18,8 +18,11 @@ Examples: lj-6rep: lj-6rep: This example utilizes an external python script to handle swaps between This example utilizes an external python script to handle swaps between replicas. Included is run.sh, which requires the path to the LAMMPS replicas. Included is run.sh, which requires the path to your LAMMPS executable. If complied with mpi, multiple processors can be used as: 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 ./run.sh $NUM_PROCS Loading @@ -43,7 +46,7 @@ Examples: This is an example using the internal replica exchange module. While fast This is an example using the internal replica exchange module. While fast in comparison to the python version, it requires substantial resources in comparison to the python version, it requires substantial resources (at least 1 proc per replica). Instead of stopping LAMMPS every exchange (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 internally. This requires use of LAMMPS partition mode, via the command line using the -p flag. Input files require world type variables defining line using the -p flag. Input files require world type variables defining the parameters of each replica. The included example with 4 replicas must the parameters of each replica. The included example with 4 replicas must Loading Loading
examples/USER/misc/grem/README +8 −5 Original line number Original line Diff line number Diff line Loading @@ -5,8 +5,8 @@ Examples: --------------------------------------------------- --------------------------------------------------- lj-single: lj-single: This example is the simplest case scenerio utilizing the generalized This example is the simplest case scenario utilizing the generalized ensembled defined by fix_grem. It utilizes only 1 replica and requires ensemble defined by fix_grem. It utilizes only 1 replica and requires the LAMMPS executable to be run as usual: the LAMMPS executable to be run as usual: mpirun -np 4 lmp_mpi -in in.gREM-npt mpirun -np 4 lmp_mpi -in in.gREM-npt Loading @@ -18,8 +18,11 @@ Examples: lj-6rep: lj-6rep: This example utilizes an external python script to handle swaps between This example utilizes an external python script to handle swaps between replicas. Included is run.sh, which requires the path to the LAMMPS replicas. Included is run.sh, which requires the path to your LAMMPS executable. If complied with mpi, multiple processors can be used as: 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 ./run.sh $NUM_PROCS Loading @@ -43,7 +46,7 @@ Examples: This is an example using the internal replica exchange module. While fast This is an example using the internal replica exchange module. While fast in comparison to the python version, it requires substantial resources in comparison to the python version, it requires substantial resources (at least 1 proc per replica). Instead of stopping LAMMPS every exchange (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 internally. This requires use of LAMMPS partition mode, via the command line using the -p flag. Input files require world type variables defining line using the -p flag. Input files require world type variables defining the parameters of each replica. The included example with 4 replicas must the parameters of each replica. The included example with 4 replicas must Loading
