ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add support for >+FORCES command

Browse Source
This commit is contained in:
Steve Plimpton
2022-03-29 14:20:44 -06:00
parent 82d0a55862
commit faacf575b5
2 changed files with 97 additions and 86 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
doc/src/mdi.rst
View File

@ -82,7 +82,9 @@ the driver for LAMMPS to send it information. Command that start with
* - <ENERGY
- Request total energy (potential + kinetic) of the system (1 value)
* - >FORCES or <FORCES
- Sends/request forces on each atom (3N values)
- Send/request forces on each atom (3N values)
* - >+FORCES
- Send forces to add to each atom (3N values)
* - <LABELS
- Request string label of each atom (N values)
* - <MASSES
@ -199,9 +201,6 @@ commands are supported, as documented above: <COORDS, <ENERGY, >FORCES
or >+FORCES or <FORCES, <KE, <PE, <STRESS, @COORDS, @FORCES, @ENDSTEP,
@DEFAULT, EXIT.
The >+FORCES command sends per-atom forces from the driver to LAMMPS
which it adds to current forces (instead of replacing them).
While LAMMPS is at its @ENDSTEP node, the following standard MDI
commands are supported, as documented above: <ENERGY, <FORCES, <KE,
<PE, <STRESS, @COORDS, @FORCES, @ENDSTEP, @DEFAULT, EXIT.

176
src/MDI/mdi_engine.cpp
View File

@ -50,7 +50,7 @@ enum{DEFAULT,MD,OPT}; // top-level MDI engine modes
// per-atom data which engine commands access
enum{TYPE,CHARGE,MASS,COORD,VELOCITY,FORCE};
enum{TYPE,CHARGE,MASS,COORD,VELOCITY,FORCE,ADDFORCE};
/* ----------------------------------------------------------------------
mdi command: engine
@ -315,6 +315,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
} else if (strcmp(command,">FORCES") == 0) {
receive_double3(FORCE);
} else if (strcmp(command,">+FORCES") == 0) {
receive_double3(ADDFORCE);
} else if (strcmp(command,">NATOMS") == 0) {
receive_natoms();
@ -456,113 +459,114 @@ void MDIEngine::mdi_commands()
// default node, MDI standard commands
MDI_Register_node("@DEFAULT");
MDI_Register_command("@DEFAULT", "<@");
MDI_Register_command("@DEFAULT", "<CELL");
MDI_Register_command("@DEFAULT", "<CELL_DISPL");
MDI_Register_command("@DEFAULT", "<CHARGES");
MDI_Register_command("@DEFAULT", "<COORDS");
MDI_Register_command("@DEFAULT", "<ENERGY");
MDI_Register_command("@DEFAULT", "<FORCES");
MDI_Register_command("@DEFAULT", "<LABELS");
MDI_Register_command("@DEFAULT", "<MASSES");
MDI_Register_command("@DEFAULT", "<NATOMS");
MDI_Register_command("@DEFAULT", "<PE");
MDI_Register_command("@DEFAULT", "<STRESS");
MDI_Register_command("@DEFAULT", "<TYPES");
MDI_Register_command("@DEFAULT", "<VELOCITIES");
MDI_Register_command("@DEFAULT", ">CELL");
MDI_Register_command("@DEFAULT", ">CELL_DISPL");
MDI_Register_command("@DEFAULT", ">CHARGES");
MDI_Register_command("@DEFAULT", ">COORDS");
MDI_Register_command("@DEFAULT", ">NATOMS");
MDI_Register_command("@DEFAULT", ">TYPES");
MDI_Register_command("@DEFAULT", ">VELOCITIES");
MDI_Register_command("@DEFAULT", "@INIT_MD");
MDI_Register_command("@DEFAULT", "@INIT_OPTG");
MDI_Register_command("@DEFAULT", "EXIT");
MDI_Register_command("@DEFAULT","<@");
MDI_Register_command("@DEFAULT","<CELL");
MDI_Register_command("@DEFAULT","<CELL_DISPL");
MDI_Register_command("@DEFAULT","<CHARGES");
MDI_Register_command("@DEFAULT","<COORDS");
MDI_Register_command("@DEFAULT","<ENERGY");
MDI_Register_command("@DEFAULT","<FORCES");
MDI_Register_command("@DEFAULT","<LABELS");
MDI_Register_command("@DEFAULT","<MASSES");
MDI_Register_command("@DEFAULT","<NATOMS");
MDI_Register_command("@DEFAULT","<PE");
MDI_Register_command("@DEFAULT","<STRESS");
MDI_Register_command("@DEFAULT","<TYPES");
MDI_Register_command("@DEFAULT","<VELOCITIES");
MDI_Register_command("@DEFAULT",">CELL");
MDI_Register_command("@DEFAULT",">CELL_DISPL");
MDI_Register_command("@DEFAULT",">CHARGES");
MDI_Register_command("@DEFAULT",">COORDS");
MDI_Register_command("@DEFAULT",">NATOMS");
MDI_Register_command("@DEFAULT",">TYPES");
MDI_Register_command("@DEFAULT",">VELOCITIES");
MDI_Register_command("@DEFAULT","@INIT_MD");
MDI_Register_command("@DEFAULT","@INIT_OPTG");
MDI_Register_command("@DEFAULT","EXIT");
// default node, custom commands added by LAMMPS
MDI_Register_command("@DEFAULT", "NBYTES");
MDI_Register_command("@DEFAULT", "COMMAND");
MDI_Register_command("@DEFAULT", "COMMANDS");
MDI_Register_command("@DEFAULT", "INFILE");
MDI_Register_command("@DEFAULT", "<KE");
MDI_Register_command("@DEFAULT","NBYTES");
MDI_Register_command("@DEFAULT","COMMAND");
MDI_Register_command("@DEFAULT","COMMANDS");
MDI_Register_command("@DEFAULT","INFILE");
MDI_Register_command("@DEFAULT","<KE");
// node for setting up and running a dynamics simulation
MDI_Register_node("@INIT_MD");
MDI_Register_command("@INIT_MD", "<@");
MDI_Register_command("@INIT_MD", ">NITERATE");
MDI_Register_command("@INIT_MD", "@");
MDI_Register_command("@INIT_MD", "@DEFAULT");
MDI_Register_command("@INIT_MD", "@COORDS");
MDI_Register_command("@INIT_MD", "@FORCES");
MDI_Register_command("@INIT_MD", "@ENDSTEP");
MDI_Register_command("@INIT_MD", "EXIT");
MDI_Register_command("@INIT_MD","<@");
MDI_Register_command("@INIT_MD",">NITERATE");
MDI_Register_command("@INIT_MD","@");
MDI_Register_command("@INIT_MD","@DEFAULT");
MDI_Register_command("@INIT_MD","@COORDS");
MDI_Register_command("@INIT_MD","@FORCES");
MDI_Register_command("@INIT_MD","@ENDSTEP");
MDI_Register_command("@INIT_MD","EXIT");
// node for setting up and running a minimization
MDI_Register_node("@INIT_OPTG");
MDI_Register_command("@INIT_OPTG", "<@");
MDI_Register_command("@INIT_OPTG", ">TOLERANCE");
MDI_Register_command("@INIT_OPTG", "@");
MDI_Register_command("@INIT_OPTG", "@DEFAULT");
MDI_Register_command("@INIT_OPTG", "@COORDS");
MDI_Register_command("@INIT_OPTG", "@FORCES");
MDI_Register_command("@INIT_OPTG", "EXIT");
MDI_Register_command("@INIT_OPTG","<@");
MDI_Register_command("@INIT_OPTG",">TOLERANCE");
MDI_Register_command("@INIT_OPTG","@");
MDI_Register_command("@INIT_OPTG","@DEFAULT");
MDI_Register_command("@INIT_OPTG","@COORDS");
MDI_Register_command("@INIT_OPTG","@FORCES");
MDI_Register_command("@INIT_OPTG","EXIT");
// node at POST_INTEGRATE location in timestep
// only used if fix MDI/ENGINE is instantiated
MDI_Register_node("@COORDS");
MDI_Register_command("@COORDS", "<@");
MDI_Register_command("@COORDS", "<COORDS");
MDI_Register_command("@COORDS", ">COORDS");
MDI_Register_command("@COORDS", "@");
MDI_Register_command("@COORDS", "@DEFAULT");
MDI_Register_command("@COORDS", "@COORDS");
MDI_Register_command("@COORDS", "@FORCES");
MDI_Register_command("@COORDS", "@ENDSTEP");
MDI_Register_command("@COORDS", "EXIT");
MDI_Register_command("@COORDS","<@");
MDI_Register_command("@COORDS","<COORDS");
MDI_Register_command("@COORDS",">COORDS");
MDI_Register_command("@COORDS","@");
MDI_Register_command("@COORDS","@DEFAULT");
MDI_Register_command("@COORDS","@COORDS");
MDI_Register_command("@COORDS","@FORCES");
MDI_Register_command("@COORDS","@ENDSTEP");
MDI_Register_command("@COORDS","EXIT");
// node at POST_FORCE location in timestep
// only used if fix MDI/ENGINE is instantiated
MDI_Register_node("@FORCES");
MDI_Register_callback("@FORCES", ">FORCES");
MDI_Register_callback("@FORCES", ">+FORCES");
MDI_Register_command("@FORCES", "<@");
MDI_Register_command("@FORCES", "<COORDS");
MDI_Register_command("@FORCES", "<ENERGY");
MDI_Register_command("@FORCES", "<FORCES");
MDI_Register_command("@FORCES", "<KE");
MDI_Register_command("@FORCES", "<PE");
MDI_Register_command("@FORCES", "<STRESS");
MDI_Register_command("@FORCES", ">FORCES");
MDI_Register_command("@FORCES", "@");
MDI_Register_command("@FORCES", "@DEFAULT");
MDI_Register_command("@FORCES", "@COORDS");
MDI_Register_command("@FORCES", "@FORCES");
MDI_Register_command("@FORCES", "@ENDSTEP");
MDI_Register_command("@FORCES", "EXIT");
MDI_Register_callback("@FORCES",">FORCES");
MDI_Register_callback("@FORCES",">+FORCES");
MDI_Register_command("@FORCES","<@");
MDI_Register_command("@FORCES","<COORDS");
MDI_Register_command("@FORCES","<ENERGY");
MDI_Register_command("@FORCES","<FORCES");
MDI_Register_command("@FORCES","<KE");
MDI_Register_command("@FORCES","<PE");
MDI_Register_command("@FORCES","<STRESS");
MDI_Register_command("@FORCES",">FORCES");
MDI_Register_command("@FORCES",">+FORCES");
MDI_Register_command("@FORCES","@");
MDI_Register_command("@FORCES","@DEFAULT");
MDI_Register_command("@FORCES","@COORDS");
MDI_Register_command("@FORCES","@FORCES");
MDI_Register_command("@FORCES","@ENDSTEP");
MDI_Register_command("@FORCES","EXIT");
// node at END_OF_STEP location in timestep
// only used if fix MDI/ENGINE is instantiated
MDI_Register_node("@ENDSTEP");
MDI_Register_command("@ENDSTEP", "<@");
MDI_Register_command("@ENDSTEP", "<ENERGY");
MDI_Register_command("@ENDSTEP", "<FORCES");
MDI_Register_command("@ENDSTEP", "<KE");
MDI_Register_command("@ENDSTEP", "<PE");
MDI_Register_command("@ENDSTEP", "<STRESS");
MDI_Register_command("@ENDSTEP", "@");
MDI_Register_command("@ENDSTEP", "@DEFAULT");
MDI_Register_command("@ENDSTEP", "@COORDS");
MDI_Register_command("@ENDSTEP", "@FORCES");
MDI_Register_command("@ENDSTEP", "@ENDSTEP");
MDI_Register_command("@ENDSTEP", "EXIT");
MDI_Register_command("@ENDSTEP","<@");
MDI_Register_command("@ENDSTEP","<ENERGY");
MDI_Register_command("@ENDSTEP","<FORCES");
MDI_Register_command("@ENDSTEP","<KE");
MDI_Register_command("@ENDSTEP","<PE");
MDI_Register_command("@ENDSTEP","<STRESS");
MDI_Register_command("@ENDSTEP","@");
MDI_Register_command("@ENDSTEP","@DEFAULT");
MDI_Register_command("@ENDSTEP","@COORDS");
MDI_Register_command("@ENDSTEP","@FORCES");
MDI_Register_command("@ENDSTEP","@ENDSTEP");
MDI_Register_command("@ENDSTEP","EXIT");
}
/* ----------------------------------------------------------------------
@ -1137,6 +1141,14 @@ void MDIEngine::receive_double3(int which)
f[i][1] = buf3[3*ilocal+1] * mdi2lmp_force;
f[i][2] = buf3[3*ilocal+2] * mdi2lmp_force;
}
} else if (which == ADDFORCE) {
double **f = atom->f;
for (int i = 0; i < nlocal; i++) {
ilocal = static_cast<int> (tag[i]) - 1;
f[i][0] += buf3[3*ilocal+0] * mdi2lmp_force;
f[i][1] += buf3[3*ilocal+1] * mdi2lmp_force;
f[i][2] += buf3[3*ilocal+2] * mdi2lmp_force;
}
}
}