server mc command
mc = the protocol argument to the server command
This command starts LAMMPS running in “server” mode, where it will expect messages from a separate “client” code that match the mc protocol for format and content explained below. For each message LAMMPS receives it will send a message back to the client.
The Howto client/server doc page gives an overview of client/server coupling of LAMMPS with another code where one code is the “client” and sends request messages to a “server” code. The server responds to each request with a reply message. This enables the two codes to work in tandem to perform a simulation.
When this command is invoked, LAMMPS will run in server mode in an endless loop, waiting for messages from the client code. The client signals when it is done sending messages to LAMMPS, at which point the loop will exit, and the remainder of the LAMMPS script will be processed.
The server doc page gives other options for using LAMMPS See an example of how this command is used in examples/COUPLE/lammps_mc/in.server.
When using this command, LAMMPS (as the server code) receives instructions from a Monte Carlo (MC) driver to displace random atoms, compute the energy before and after displacement, and run dynamics to equilibrate the system.
The MC driver performs the random displacements on random atoms, accepts or rejects the move in an MC sense, and orchestrates the MD runs.
The format and content of the exchanged messages are explained here in a conceptual sense. Python-style pseudo code for the library calls to the CSlib is shown, which performs the actual message exchange between the two codes. See the CSlib website doc pages for more details on the actual library syntax. The “cs” object in this pseudo code is a pointer to an instance of the CSlib.
See the src/MESSAGE/server_mc.cpp file for details on how LAMMPS uses these messages. See the examples/COUPLE/lammmps_mc/mc.cpp file for an example of how an MC driver code can use these messages.
Define NATOMS=1, EINIT=2, DISPLACE=3, ACCEPT=4, RUN=5.
Client sends one of these kinds of message:
cs->send(NATOMS,0) # msgID = 1 with no fields cs->send(EINIT,0) # msgID = 2 with no fields cs->send(DISPLACE,2) # msgID = 3 with 2 fields cs->pack_int(1,ID) # 1st field = ID of atom to displace cs->pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom cs->send(ACCEPT,1) # msgID = 4 with 1 field cs->pack_int(1,flag) # 1st field = accept/reject flag cs->send(RUN,1) # msgID = 5 with 1 field cs->pack_int(1,nsteps) # 1st field = # of timesteps to run MD
cs->send(NATOMS,1) # msgID = 1 with 1 field cs->pack_int(1,natoms) # 1st field = number of atoms cs->send(EINIT,2) # msgID = 2 with 2 fields cs->pack_double(1,poteng) # 1st field = potential energy of system cs->pack(2,3*natoms,x) # 2nd field = 3N coords of Natoms cs->send(DISPLACE,1) # msgID = 3 with 1 field cs->pack_double(1,poteng) # 1st field = new potential energy of system cs->send(ACCEPT,0) # msgID = 4 with no fields cs->send(RUN,0) # msgID = 5 with no fields