Loading doc/src/fix_client_md.txt +4 −3 Original line number Diff line number Diff line Loading @@ -44,10 +44,11 @@ running {ab initio} MD with quantum forces. The group associated with this fix is ignored. The protocol for message format and content that LAMMPS exchanges with the server code is defined on the "server md"_server_md.html doc page. The protocol and "units"_units.html for message format and content that LAMMPS exchanges with the server code is defined on the "server md"_server_md.html doc page. Note that when using LAMMPS in this mode, your LAMMPS input script Note that when using LAMMPS as an MD client, your LAMMPS input script should not normally contain force field commands, like a "pair_style"_doc/pair_style.html, "bond_style"_doc/bond_style.html, or "kspace_style"_kspace_style.html commmand. However it is possible for Loading doc/src/server_mc.txt +1 −0 Original line number Diff line number Diff line Loading @@ -37,6 +37,7 @@ 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"_server.html doc page gives other options for using LAMMPS See an example of how this command is used in examples/COUPLE/lammps_mc/in.server. Loading doc/src/server_md.txt +34 −9 Original line number Diff line number Diff line Loading @@ -37,7 +37,8 @@ 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. See an example of how this command is used in The "server"_server.html doc page gives other options for using LAMMPS in server mode. See an example of how this command is used in examples/message/in.message.server. :line Loading @@ -45,13 +46,13 @@ examples/message/in.message.server. When using this command, LAMMPS (as the server code) receives the current coordinates of all particles from the client code each timestep, computes their interaction, and returns the energy, forces, and virial for the interacting particles to the client code, so it 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. and pressure for the interacting particles to the client code, so it 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 virial 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 Loading @@ -70,7 +71,7 @@ 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,VIRIAL,ERROR}; :pre enum{FORCES=1,ENERGY,PRESSURE,ERROR}; :pre [Client sends 2 kinds of messages]: Loading Loading @@ -101,11 +102,35 @@ cs->pack(BOX,9,box) # 3 edge vectors of simulation box [Server replies to either kind of message]: # required fields: FORCES, ENERGY, PRESSURE # optional fields: ERROR :pre cs->send(msgID,nfields) # msgID with nfields cs->pack(FORCES,3*Natoms,f) # vector of 3N forces on atoms cs->pack(ENERGY,1,poteng) # total potential energy of system cs->pack(VIRIAL,6,virial) # global virial tensor (6-vector) cs->pack(ERROR,6,virial) # server had an error (e.g. DFT non-convergence) :pre cs->pack(PRESSURE,6,press) # global pressure tensor (6-vector) cs->pack_int(ERROR,flag) # server had an error (e.g. DFT non-convergence) :pre :line The units for various quantities that are sent and received iva messages are defined for atomic-scale simulations in the table below. The client and server codes (including LAMMPS) can use internal units different than these (e.g. "real units"_units.html in LAMMPS), so long as they convert to these units for meesaging. COORDS, ORIGIN, BOX = Angstroms CHARGE = multiple of electron charge (1.0 is a proton) ENERGY = eV FORCES = eV/Angstrom PRESSURE = bars :ul Note that these are "metal units"_units.html in LAMMPS. If you wish to run LAMMPS in another its non-atomic units, e.g. "lj units"_units.html, then the client and server should exchange a UNITS message as indicated above, and both the client and server should agree on the units for the data they exchange. :line Loading examples/COUPLE/README +4 −2 Original line number Diff line number Diff line Loading @@ -34,11 +34,13 @@ These are the sub-directories included in this directory: simple simple example of driver code calling LAMMPS as a lib multiple example of driver code calling multiple instances of LAMMPS lammps_mc client/server coupling Monte Carlo with LAMMPS MD lammps_mc client/server coupling of Monte Carlo client with LAMMPS server for energy evaluation lammps_quest MD with quantum forces, coupling to Quest DFT code lammps_spparks grain-growth Monte Carlo with strain via MD, coupling to SPPARKS kinetic MC code lammps_vasp client/server coupling LAMMPS MD with VASP quantum DFT lammps_vasp client/server coupling of LAMMPS client with VASP quantum DFT as server for quantum forces library collection of useful inter-code communication routines fortran a simple wrapper on the LAMMPS library API that can be called from Fortran Loading examples/COUPLE/lammps_mc/Makefile +2 −3 Original line number Diff line number Diff line Loading @@ -19,10 +19,9 @@ LINKFLAGS = -g -O -L$(CSLIB) # targets mc: $(OBJ) # this line if built the CSlib within lib/message with ZMQ support # note this is using the serial (no-mpi) version of the CSlib # first line if built the CSlib within lib/message with ZMQ support # second line if built the CSlib without ZMQ support $(LINK) $(LINKFLAGS) $(OBJ) -lcsnompi -lzmq -o mc # this line if built the CSlib without ZMQ support # $(LINK) $(LINKFLAGS) $(OBJ) -lcsnompi -o mc clean: Loading Loading
doc/src/fix_client_md.txt +4 −3 Original line number Diff line number Diff line Loading @@ -44,10 +44,11 @@ running {ab initio} MD with quantum forces. The group associated with this fix is ignored. The protocol for message format and content that LAMMPS exchanges with the server code is defined on the "server md"_server_md.html doc page. The protocol and "units"_units.html for message format and content that LAMMPS exchanges with the server code is defined on the "server md"_server_md.html doc page. Note that when using LAMMPS in this mode, your LAMMPS input script Note that when using LAMMPS as an MD client, your LAMMPS input script should not normally contain force field commands, like a "pair_style"_doc/pair_style.html, "bond_style"_doc/bond_style.html, or "kspace_style"_kspace_style.html commmand. However it is possible for Loading
doc/src/server_mc.txt +1 −0 Original line number Diff line number Diff line Loading @@ -37,6 +37,7 @@ 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"_server.html doc page gives other options for using LAMMPS See an example of how this command is used in examples/COUPLE/lammps_mc/in.server. Loading
doc/src/server_md.txt +34 −9 Original line number Diff line number Diff line Loading @@ -37,7 +37,8 @@ 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. See an example of how this command is used in The "server"_server.html doc page gives other options for using LAMMPS in server mode. See an example of how this command is used in examples/message/in.message.server. :line Loading @@ -45,13 +46,13 @@ examples/message/in.message.server. When using this command, LAMMPS (as the server code) receives the current coordinates of all particles from the client code each timestep, computes their interaction, and returns the energy, forces, and virial for the interacting particles to the client code, so it 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. and pressure for the interacting particles to the client code, so it 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 virial 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 Loading @@ -70,7 +71,7 @@ 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,VIRIAL,ERROR}; :pre enum{FORCES=1,ENERGY,PRESSURE,ERROR}; :pre [Client sends 2 kinds of messages]: Loading Loading @@ -101,11 +102,35 @@ cs->pack(BOX,9,box) # 3 edge vectors of simulation box [Server replies to either kind of message]: # required fields: FORCES, ENERGY, PRESSURE # optional fields: ERROR :pre cs->send(msgID,nfields) # msgID with nfields cs->pack(FORCES,3*Natoms,f) # vector of 3N forces on atoms cs->pack(ENERGY,1,poteng) # total potential energy of system cs->pack(VIRIAL,6,virial) # global virial tensor (6-vector) cs->pack(ERROR,6,virial) # server had an error (e.g. DFT non-convergence) :pre cs->pack(PRESSURE,6,press) # global pressure tensor (6-vector) cs->pack_int(ERROR,flag) # server had an error (e.g. DFT non-convergence) :pre :line The units for various quantities that are sent and received iva messages are defined for atomic-scale simulations in the table below. The client and server codes (including LAMMPS) can use internal units different than these (e.g. "real units"_units.html in LAMMPS), so long as they convert to these units for meesaging. COORDS, ORIGIN, BOX = Angstroms CHARGE = multiple of electron charge (1.0 is a proton) ENERGY = eV FORCES = eV/Angstrom PRESSURE = bars :ul Note that these are "metal units"_units.html in LAMMPS. If you wish to run LAMMPS in another its non-atomic units, e.g. "lj units"_units.html, then the client and server should exchange a UNITS message as indicated above, and both the client and server should agree on the units for the data they exchange. :line Loading
examples/COUPLE/README +4 −2 Original line number Diff line number Diff line Loading @@ -34,11 +34,13 @@ These are the sub-directories included in this directory: simple simple example of driver code calling LAMMPS as a lib multiple example of driver code calling multiple instances of LAMMPS lammps_mc client/server coupling Monte Carlo with LAMMPS MD lammps_mc client/server coupling of Monte Carlo client with LAMMPS server for energy evaluation lammps_quest MD with quantum forces, coupling to Quest DFT code lammps_spparks grain-growth Monte Carlo with strain via MD, coupling to SPPARKS kinetic MC code lammps_vasp client/server coupling LAMMPS MD with VASP quantum DFT lammps_vasp client/server coupling of LAMMPS client with VASP quantum DFT as server for quantum forces library collection of useful inter-code communication routines fortran a simple wrapper on the LAMMPS library API that can be called from Fortran Loading
examples/COUPLE/lammps_mc/Makefile +2 −3 Original line number Diff line number Diff line Loading @@ -19,10 +19,9 @@ LINKFLAGS = -g -O -L$(CSLIB) # targets mc: $(OBJ) # this line if built the CSlib within lib/message with ZMQ support # note this is using the serial (no-mpi) version of the CSlib # first line if built the CSlib within lib/message with ZMQ support # second line if built the CSlib without ZMQ support $(LINK) $(LINKFLAGS) $(OBJ) -lcsnompi -lzmq -o mc # this line if built the CSlib without ZMQ support # $(LINK) $(LINKFLAGS) $(OBJ) -lcsnompi -o mc clean: Loading
