more tweaks to client/server doc pages (0384ef89) · Commits · 郑智淋 / lammps

doc/src/Howto_client_server.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -61,7 +61,7 @@ client or server.
		"message"_message.html
		"fix client md"_fix_client_md.html = LAMMPS is a client for running MD
		"server md"_server_md.html = LAMMPS is a server for computing MD forces
		"server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy
		"server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy :ul

		The server doc files give details of the message protocols
		for data that is exchanged bewteen the client and server.
		@@ -119,7 +119,7 @@ For message exchange in {mpi/one} mode:

		Launch both codes in a single mpirun command:

		mpirun -np 2 lmp_mpi -mpicolor 0 -in in.message.client -log log.client : -np 4 lmp_mpi -mpicolor 1 -in in.message.server -log log.server
		mpirun -np 2 lmp_mpi -mpicolor 0 -in in.message.client -log log.client : -np 4 lmp_mpi -mpicolor 1 -in in.message.server -log log.server :pre

		The two -np values determine how many procs the client and the server
		run on.

doc/src/server_mc.txt

+3 −3

Original line number	Diff line number	Diff line
		@@ -63,7 +63,7 @@ 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.

		Let NATOMS=1, EINIT=2, DISPLACE=3, ACCEPT=4, RUN=5.
		Define NATOMS=1, EINIT=2, DISPLACE=3, ACCEPT=4, RUN=5.

		[Client sends one of these kinds of message]:

		@@ -93,9 +93,9 @@ cs->pack(2,3*natoms,x) # 2nd field = 3N coords of Natoms :pre
		cs->send(DISPLACE,1) # msgID = 3 with 1 field
		cs->pack_double(1,poteng) # 1st field = new potential energy of system :pre

		cs->send(ACCEPT,0) # msgID = 4 with no fields
		cs->send(ACCEPT,0) # msgID = 4 with no fields :pre

		cs->send(RUN,0) # msgID = 5 with no fields
		cs->send(RUN,0) # msgID = 5 with no fields :pre

		:line

doc/src/server_md.txt

+9 −7

Original line number	Diff line number	Diff line
		@@ -51,9 +51,9 @@ can complete the timestep. This command could also be used with a
		client code that performs energy minimization, using the server to
		compute forces and energy each iteration of its minimizer.

		When using the "fix client/md" command, LAMMPS (as the client code)
		does the timestepping and receives needed energy, forces, and pressure
		values from the server code.
		When using the "fix client/md"_fix_client_md.html command, LAMMPS (as
		the client code) does the timestepping and receives needed energy,
		forces, and pressure values from the server code.

		The format and content of the exchanged messages are explained here in
		a conceptual sense. Python-style pseudo code for the library calls to
		@@ -69,9 +69,11 @@ a quantum code (VASP) can use use these messages.

		The following pseudo-code uses these values, defined as enums.

		enum{SETUP=1,STEP};
		enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
		enum{FORCES=1,ENERGY,PRESSURE,ERROR}; :pre
		Define:

		SETUP=1, STEP=2
		DIM=1, PERIODICITY=2, ORIGIN=3, BOX=4, NATOMS=5, NTYPES=6, TYPES=7, COORDS=8, UNITS-9, CHARGE=10
		FORCES=1, ENERGY=2, PRESSURE=3, ERROR=4 :pre

		[Client sends 2 kinds of messages]:

		@@ -98,7 +100,7 @@ cs->send(STEP,nfields) # msgID with nfields :pre

		cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords
		cs->pack(ORIGIN,3,origin) # lower-left corner of simulation box
		cs->pack(BOX,9,box) # 3 edge vectors of simulation box
		cs->pack(BOX,9,box) # 3 edge vectors of simulation box :pre

		[Server replies to either kind of message]:

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