Loading doc/src/server_mc.txt +19 −20 Original line number Diff line number Diff line Loading @@ -56,8 +56,7 @@ 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"_http://cslib.sandia.gov doc pages for more details on the actual library syntax. The "cs" object in this pseudo code is an instance of the CSlib that both the client and server codes store. 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 Loading @@ -67,35 +66,35 @@ Let 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 :pre cs->send(NATOMS,0) # msgID = 1 with no fields :pre cs.send(EINIT,0) # msgID = 2 with no fields :pre cs->send(EINIT,0) # msgID = 2 with no fields :pre cs.send(DISPLACE,2) # msgID = 3 with 2 fields cs.pack(1,1,ID) # 1st field = ID of atom to displace cs.pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom :pre cs->send(DISPLACE,2) # msgID = 3 with 2 fields cs->pack(1,1,ID) # 1st field = ID of atom to displace cs->pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom :pre cs.send(ACCEPT,1) # msgID = 4 with 1 field cs.pack(1,1,flag) # 1st field = accept/reject flag :pre cs->send(ACCEPT,1) # msgID = 4 with 1 field cs->pack(1,1,flag) # 1st field = accept/reject flag :pre cs.send(RUN,1) # msgID = 5 with 1 field cs.pack(1,1,nsteps) # 1st field = # of timesteps to run MD :pre cs->send(RUN,1) # msgID = 5 with 1 field cs->pack(1,1,nsteps) # 1st field = # of timesteps to run MD :pre [Server replies]: cs.send(NATOMS,1) # msgID = 1 with 1 field cs.pack(1,1,Natoms) # 1st field = number of atoms :pre cs->send(NATOMS,1) # msgID = 1 with 1 field cs->pack(1,1,Natoms) # 1st field = number of atoms :pre cs.send(EINIT,2) # msgID = 2 with 2 fields cs.pack(1,1,poteng) # 1st field = potential energy of system cs.pack(2,3*Natoms,x) # 2nd field = 3N coords of Natoms :pre cs->send(EINIT,2) # msgID = 2 with 2 fields cs->pack(1,1,poteng) # 1st field = potential energy of system cs->pack(2,3*Natoms,x) # 2nd field = 3N coords of Natoms :pre cs.send(DISPLACE,1) # msgID = 3 with 1 field cs.pack(1,1,poteng) # 1st field = new potential energy of system :pre cs->send(DISPLACE,1) # msgID = 3 with 1 field cs->pack(1,1,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 cs.send(RUN,0) # msgID = 5 with no fields cs->send(RUN,0) # msgID = 5 with no fields :line Loading doc/src/server_md.txt +20 −21 Original line number Diff line number Diff line Loading @@ -59,8 +59,7 @@ 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"_http://cslib.sandia.gov doc pages for more details on the actual library syntax. The "cs" object in this pseudo code is an instance of the CSlib that both the client and server codes store. in this pseudo code is a pointer to an instance of the CSlib. See the src/MESSAGE/server_md.cpp and src/MESSAGE/fix_client_md.cpp files for details on how LAMMPS uses these messages. See the Loading @@ -78,34 +77,34 @@ enum{FORCES=1,ENERGY,VIRIAL}; :pre # required fields: NATOMS, NTYPES, BOXLO, BOXHI, TYPES, COORDS # optional fields: others in 2nd enum above :pre cs.send(SETUP,nfields) # msgID with nfields :pre cs->send(SETUP,nfields) # msgID with nfields :pre cs.pack_string(UNITS,units) # units = "lj", "real", "metal", etc cs.pack_int(NATOMS,natoms) # total numer of atoms cs.pack_int(NTYPES,ntypes) # number of atom types cs.pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs.pack(BOXHI,3,boxhi) # 3-vector of upper box bounds cs.pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes cs.pack(TYPES,natoms,type) # vector of per-atom types cs.pack(COORDS,3*natoms,x) # vector of 3N atom coords cs.pack(CHARGE,natoms,q) # vector of per-atom charge :pre cs->pack_string(UNITS,units) # units = "lj", "real", "metal", etc cs->pack_int(NATOMS,natoms) # total numer of atoms cs->pack_int(NTYPES,ntypes) # number of atom types cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs->pack(BOXHI,3,boxhi) # 3-vector of upper box bounds cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes cs->pack(TYPES,natoms,type) # vector of per-atom types cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords cs->pack(CHARGE,natoms,q) # vector of per-atom charge :pre # required fields: COORDS # optional fields: BOXLO, BOXHI, BOXTILT :pre cs.send(STEP,nfields) # msgID with nfields :pre cs->send(STEP,nfields) # msgID with nfields :pre cs.pack_int(NATOMS,natoms) # total numer of atoms cs.pack_int(NTYPES,ntypes) # number of atom types cs.pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs.pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes :pre cs->pack_int(NATOMS,natoms) # total numer of atoms cs->pack_int(NTYPES,ntypes) # number of atom types cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes :pre [Server replies to either kind of message]: cs.send(msgID,3) # msgID = 1 with 3 fields 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) :pre cs->send(msgID,3) # msgID = 1 with 3 fields 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) :pre :line Loading lib/message/README +2 −2 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ in a LAMMPS input script. The CSlib libary is included in the LAMMPS distribution. A fuller version including documentation and test programs is available at http:cslib.sandia.gov and was developed by Steve Plimpton at Sandia http://cslib.sandia.gov. It was developed by Steve Plimpton at Sandia National Laboratories. You can type "make lib-message" from the src directory to see help on Loading @@ -16,7 +16,7 @@ The CSlib can be optionally built with support for sockets using the open-source ZeroMQ (ZMQ) library. If it is not installed on your system, it is easy to download and install. Go to this website: http://zeromq.org Go to the ZMQ website for details: http://zeromq.org ----------------- Loading Loading
doc/src/server_mc.txt +19 −20 Original line number Diff line number Diff line Loading @@ -56,8 +56,7 @@ 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"_http://cslib.sandia.gov doc pages for more details on the actual library syntax. The "cs" object in this pseudo code is an instance of the CSlib that both the client and server codes store. 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 Loading @@ -67,35 +66,35 @@ Let 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 :pre cs->send(NATOMS,0) # msgID = 1 with no fields :pre cs.send(EINIT,0) # msgID = 2 with no fields :pre cs->send(EINIT,0) # msgID = 2 with no fields :pre cs.send(DISPLACE,2) # msgID = 3 with 2 fields cs.pack(1,1,ID) # 1st field = ID of atom to displace cs.pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom :pre cs->send(DISPLACE,2) # msgID = 3 with 2 fields cs->pack(1,1,ID) # 1st field = ID of atom to displace cs->pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom :pre cs.send(ACCEPT,1) # msgID = 4 with 1 field cs.pack(1,1,flag) # 1st field = accept/reject flag :pre cs->send(ACCEPT,1) # msgID = 4 with 1 field cs->pack(1,1,flag) # 1st field = accept/reject flag :pre cs.send(RUN,1) # msgID = 5 with 1 field cs.pack(1,1,nsteps) # 1st field = # of timesteps to run MD :pre cs->send(RUN,1) # msgID = 5 with 1 field cs->pack(1,1,nsteps) # 1st field = # of timesteps to run MD :pre [Server replies]: cs.send(NATOMS,1) # msgID = 1 with 1 field cs.pack(1,1,Natoms) # 1st field = number of atoms :pre cs->send(NATOMS,1) # msgID = 1 with 1 field cs->pack(1,1,Natoms) # 1st field = number of atoms :pre cs.send(EINIT,2) # msgID = 2 with 2 fields cs.pack(1,1,poteng) # 1st field = potential energy of system cs.pack(2,3*Natoms,x) # 2nd field = 3N coords of Natoms :pre cs->send(EINIT,2) # msgID = 2 with 2 fields cs->pack(1,1,poteng) # 1st field = potential energy of system cs->pack(2,3*Natoms,x) # 2nd field = 3N coords of Natoms :pre cs.send(DISPLACE,1) # msgID = 3 with 1 field cs.pack(1,1,poteng) # 1st field = new potential energy of system :pre cs->send(DISPLACE,1) # msgID = 3 with 1 field cs->pack(1,1,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 cs.send(RUN,0) # msgID = 5 with no fields cs->send(RUN,0) # msgID = 5 with no fields :line Loading
doc/src/server_md.txt +20 −21 Original line number Diff line number Diff line Loading @@ -59,8 +59,7 @@ 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"_http://cslib.sandia.gov doc pages for more details on the actual library syntax. The "cs" object in this pseudo code is an instance of the CSlib that both the client and server codes store. in this pseudo code is a pointer to an instance of the CSlib. See the src/MESSAGE/server_md.cpp and src/MESSAGE/fix_client_md.cpp files for details on how LAMMPS uses these messages. See the Loading @@ -78,34 +77,34 @@ enum{FORCES=1,ENERGY,VIRIAL}; :pre # required fields: NATOMS, NTYPES, BOXLO, BOXHI, TYPES, COORDS # optional fields: others in 2nd enum above :pre cs.send(SETUP,nfields) # msgID with nfields :pre cs->send(SETUP,nfields) # msgID with nfields :pre cs.pack_string(UNITS,units) # units = "lj", "real", "metal", etc cs.pack_int(NATOMS,natoms) # total numer of atoms cs.pack_int(NTYPES,ntypes) # number of atom types cs.pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs.pack(BOXHI,3,boxhi) # 3-vector of upper box bounds cs.pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes cs.pack(TYPES,natoms,type) # vector of per-atom types cs.pack(COORDS,3*natoms,x) # vector of 3N atom coords cs.pack(CHARGE,natoms,q) # vector of per-atom charge :pre cs->pack_string(UNITS,units) # units = "lj", "real", "metal", etc cs->pack_int(NATOMS,natoms) # total numer of atoms cs->pack_int(NTYPES,ntypes) # number of atom types cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs->pack(BOXHI,3,boxhi) # 3-vector of upper box bounds cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes cs->pack(TYPES,natoms,type) # vector of per-atom types cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords cs->pack(CHARGE,natoms,q) # vector of per-atom charge :pre # required fields: COORDS # optional fields: BOXLO, BOXHI, BOXTILT :pre cs.send(STEP,nfields) # msgID with nfields :pre cs->send(STEP,nfields) # msgID with nfields :pre cs.pack_int(NATOMS,natoms) # total numer of atoms cs.pack_int(NTYPES,ntypes) # number of atom types cs.pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs.pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes :pre cs->pack_int(NATOMS,natoms) # total numer of atoms cs->pack_int(NTYPES,ntypes) # number of atom types cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes :pre [Server replies to either kind of message]: cs.send(msgID,3) # msgID = 1 with 3 fields 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) :pre cs->send(msgID,3) # msgID = 1 with 3 fields 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) :pre :line Loading
lib/message/README +2 −2 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ in a LAMMPS input script. The CSlib libary is included in the LAMMPS distribution. A fuller version including documentation and test programs is available at http:cslib.sandia.gov and was developed by Steve Plimpton at Sandia http://cslib.sandia.gov. It was developed by Steve Plimpton at Sandia National Laboratories. You can type "make lib-message" from the src directory to see help on Loading @@ -16,7 +16,7 @@ The CSlib can be optionally built with support for sockets using the open-source ZeroMQ (ZMQ) library. If it is not installed on your system, it is easy to download and install. Go to this website: http://zeromq.org Go to the ZMQ website for details: http://zeromq.org ----------------- Loading
