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small typo and changes

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dstelter92
2016-11-22 12:16:00 -05:00
parent d58dd4f159
commit 237307eda2
1 changed files with 8 additions and 5 deletions
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13
examples/USER/misc/grem/README
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@ -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