forked from lijiext/lammps
more tweaks to client/server doc pages
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@ -61,7 +61,7 @@ client or server.
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"message"_message.html
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"fix client md"_fix_client_md.html = LAMMPS is a client for running MD
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"server md"_server_md.html = LAMMPS is a server for computing MD forces
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"server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy
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"server mc"_server_mc.html = LAMMPS is a server for computing a Monte Carlo energy :ul
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The server doc files give details of the message protocols
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for data that is exchanged bewteen the client and server.
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@ -119,7 +119,7 @@ For message exchange in {mpi/one} mode:
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Launch both codes in a single mpirun command:
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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
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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
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The two -np values determine how many procs the client and the server
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run on.
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@ -63,7 +63,7 @@ See the src/MESSAGE/server_mc.cpp file for details on how LAMMPS uses
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these messages. See the examples/COUPLE/lammmps_mc/mc.cpp file for an
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example of how an MC driver code can use these messages.
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Let NATOMS=1, EINIT=2, DISPLACE=3, ACCEPT=4, RUN=5.
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Define NATOMS=1, EINIT=2, DISPLACE=3, ACCEPT=4, RUN=5.
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[Client sends one of these kinds of message]:
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@ -93,9 +93,9 @@ cs->pack(2,3*natoms,x) # 2nd field = 3N coords of Natoms :pre
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cs->send(DISPLACE,1) # msgID = 3 with 1 field
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cs->pack_double(1,poteng) # 1st field = new potential energy of system :pre
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cs->send(ACCEPT,0) # msgID = 4 with no fields
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cs->send(ACCEPT,0) # msgID = 4 with no fields :pre
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cs->send(RUN,0) # msgID = 5 with no fields
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cs->send(RUN,0) # msgID = 5 with no fields :pre
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:line
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@ -51,9 +51,9 @@ can complete the timestep. This command could also be used with a
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client code that performs energy minimization, using the server to
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compute forces and energy each iteration of its minimizer.
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When using the "fix client/md" command, LAMMPS (as the client code)
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does the timestepping and receives needed energy, forces, and pressure
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values from the server code.
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When using the "fix client/md"_fix_client_md.html command, LAMMPS (as
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the client code) does the timestepping and receives needed energy,
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forces, and pressure values from the server code.
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The format and content of the exchanged messages are explained here in
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a conceptual sense. Python-style pseudo code for the library calls to
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@ -69,9 +69,11 @@ a quantum code (VASP) can use use these messages.
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The following pseudo-code uses these values, defined as enums.
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enum{SETUP=1,STEP};
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enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
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enum{FORCES=1,ENERGY,PRESSURE,ERROR}; :pre
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Define:
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SETUP=1, STEP=2
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DIM=1, PERIODICITY=2, ORIGIN=3, BOX=4, NATOMS=5, NTYPES=6, TYPES=7, COORDS=8, UNITS-9, CHARGE=10
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FORCES=1, ENERGY=2, PRESSURE=3, ERROR=4 :pre
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[Client sends 2 kinds of messages]:
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@ -98,7 +100,7 @@ cs->send(STEP,nfields) # msgID with nfields :pre
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cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords
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cs->pack(ORIGIN,3,origin) # lower-left corner of simulation box
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cs->pack(BOX,9,box) # 3 edge vectors of simulation box
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cs->pack(BOX,9,box) # 3 edge vectors of simulation box :pre
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[Server replies to either kind of message]:
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