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taylor-a-barnes
2021-05-12 18:28:26 -04:00
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examples/USER/mdi/README
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@ -5,21 +5,20 @@ sends one or more commands to LAMMPS.
--------------
NOTE: the Script.sh file has comands to perform all the
runs listed below.
The Script.sh file has comands to perform some very simple example
runs.
--------------
File or ZMQ or mpi/two modes of messaging:
More complex calculations using LAMMPS as an MDI engine will
typically require the use of an MDI driver. Several MDI drivers
support calculations with LAMMPS, and include:
% 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
Ab Initio Molecular Dynamics (AIMD) Driver:
https://github.com/MolSSI-MDI/MDI_AIMD_Driver
% 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
Nudged Elastic Band (NEB) Driver:
https://github.com/MolSSI-MDI/MDI_NEB_Driver
% 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.
Metadynamics Driver:
https://github.com/MolSSI-MDI/MDI_Metadynamics