26 lines
953 B
Plaintext
26 lines
953 B
Plaintext
This dir contains scripts that demonstrate how to use LAMMPS as an
|
|
MDI engine. LAMMPS as an engine performs the MD timestepping.
|
|
The driver is a simple Python script. Every timestep the driver
|
|
sends one or more commands to LAMMPS.
|
|
|
|
--------------
|
|
|
|
NOTE: the Script.sh file has comands to perform all the
|
|
runs listed below.
|
|
|
|
--------------
|
|
|
|
File or ZMQ or mpi/two modes of messaging:
|
|
|
|
% mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client &
|
|
% mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server
|
|
|
|
% mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client &
|
|
% mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server
|
|
|
|
% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client &
|
|
% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server
|
|
|
|
Or run with in.message.tilt.client/server.
|
|
Don't run the tilt files with the "file" mode; they run too slow.
|