diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index f60977f1be..3035464529 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -78,7 +78,7 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : master = (comm->me==0) ? 1 : 0; - MDI_Accept_Communicator(&driver_socket); + MDI_Accept_communicator(&driver_socket); if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); // create computes for KE and PE @@ -220,7 +220,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) int command_exists = 1; if (master) { - ierr = MDI_Check_Command_Exists(current_node, command, + ierr = MDI_Check_command_exists(current_node, command, MDI_COMM_NULL, &command_exists); } if (ierr != 0) @@ -236,7 +236,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) if (strcmp(command,"STATUS") == 0 ) { if (master) { - ierr = MDI_Send_Command("READY", mdicomm); + ierr = MDI_Send_command("READY", mdicomm); if (ierr != 0) error->all(FLERR,"MDI: Unable to return status to driver"); } @@ -415,7 +415,7 @@ char *FixMDIEngine::engine_mode(const char *node) // read the next command from the driver // all procs call this, but only proc 0 receives the command - ierr = MDI_Recv_Command(command, driver_socket); + ierr = MDI_Recv_command(command, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to receive command from driver"); @@ -452,11 +452,11 @@ void FixMDIEngine::receive_coordinates(Error* error) if (lmpunits == REAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } @@ -510,11 +510,11 @@ void FixMDIEngine::send_coordinates(Error* error) double posconv; if (lmpunits == REAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } @@ -596,17 +596,17 @@ void FixMDIEngine::send_energy(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); double potential_energy = pe->compute_scalar(); double kinetic_energy = ke->compute_scalar(); @@ -633,11 +633,11 @@ void FixMDIEngine::send_pe(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } @@ -662,11 +662,11 @@ void FixMDIEngine::send_ke(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } @@ -771,14 +771,14 @@ void FixMDIEngine::send_forces(Error* error) if (lmpunits == REAL) { double kelvin_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv = ev_to_hartree / angstrom_to_bohr; } @@ -864,14 +864,14 @@ void FixMDIEngine::receive_forces(Error* error, int mode) if (lmpunits == REAL) { double kelvin_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv = ev_to_hartree / angstrom_to_bohr; } @@ -914,7 +914,7 @@ void FixMDIEngine::receive_forces(Error* error, int mode) void FixMDIEngine::send_cell(Error* error) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double celldata[9]; @@ -958,7 +958,7 @@ void FixMDIEngine::receive_cell(Error* error) double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double unit_conv = force->angstrom * angstrom_to_bohr; for (int icell=0; icell < 9; icell++) { celldata[icell] /= unit_conv; @@ -992,7 +992,7 @@ void FixMDIEngine::receive_cell(Error* error) void FixMDIEngine::send_celldispl(Error* error) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double celldata[3]; @@ -1028,7 +1028,7 @@ void FixMDIEngine::receive_celldispl(Error* error) MPI_Bcast(&celldata[0],3,MPI_DOUBLE,0,world); double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double unit_conv = force->angstrom * angstrom_to_bohr; double old_boxlo[3]; diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 0a7c9c20fb..a310571c0e 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -49,132 +49,132 @@ void MDIEngine::command(int narg, char **arg) // default node and its commands - MDI_Register_Node("@DEFAULT"); - MDI_Register_Command("@DEFAULT", "<@"); - MDI_Register_Command("@DEFAULT", "CELL"); - MDI_Register_Command("@DEFAULT", ">CELL_DISPL"); - MDI_Register_Command("@DEFAULT", ">COORDS"); - MDI_Register_Command("@DEFAULT", "@INIT_MD"); - MDI_Register_Command("@DEFAULT", "@INIT_OPTG"); - MDI_Register_Command("@DEFAULT", "EXIT"); + MDI_Register_node("@DEFAULT"); + MDI_Register_command("@DEFAULT", "<@"); + MDI_Register_command("@DEFAULT", "CELL"); + MDI_Register_command("@DEFAULT", ">CELL_DISPL"); + MDI_Register_command("@DEFAULT", ">COORDS"); + MDI_Register_command("@DEFAULT", "@INIT_MD"); + MDI_Register_command("@DEFAULT", "@INIT_OPTG"); + MDI_Register_command("@DEFAULT", "EXIT"); // node for setting up and running a dynamics simulation - MDI_Register_Node("@INIT_MD"); - MDI_Register_Command("@INIT_MD", "<@"); - MDI_Register_Command("@INIT_MD", "CELL"); - MDI_Register_Command("@INIT_MD", ">CELL_DISPL"); - MDI_Register_Command("@INIT_MD", ">COORDS"); - MDI_Register_Command("@INIT_MD", ">FORCES"); - MDI_Register_Command("@INIT_MD", ">+FORCES"); - MDI_Register_Command("@INIT_MD", "@"); - MDI_Register_Command("@INIT_MD", "@COORDS"); - MDI_Register_Command("@INIT_MD", "@DEFAULT"); - MDI_Register_Command("@INIT_MD", "@FORCES"); - MDI_Register_Command("@INIT_MD", "EXIT"); + MDI_Register_node("@INIT_MD"); + MDI_Register_command("@INIT_MD", "<@"); + MDI_Register_command("@INIT_MD", "CELL"); + MDI_Register_command("@INIT_MD", ">CELL_DISPL"); + MDI_Register_command("@INIT_MD", ">COORDS"); + MDI_Register_command("@INIT_MD", ">FORCES"); + MDI_Register_command("@INIT_MD", ">+FORCES"); + MDI_Register_command("@INIT_MD", "@"); + MDI_Register_command("@INIT_MD", "@COORDS"); + MDI_Register_command("@INIT_MD", "@DEFAULT"); + MDI_Register_command("@INIT_MD", "@FORCES"); + 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", "CELL"); - MDI_Register_Command("@INIT_OPTG", ">CELL_DISPL"); - MDI_Register_Command("@INIT_OPTG", ">COORDS"); - MDI_Register_Command("@INIT_OPTG", ">FORCES"); - MDI_Register_Command("@INIT_OPTG", ">+FORCES"); - MDI_Register_Command("@INIT_OPTG", "@"); - MDI_Register_Command("@INIT_OPTG", "@COORDS"); - MDI_Register_Command("@INIT_OPTG", "@DEFAULT"); - MDI_Register_Command("@INIT_OPTG", "@FORCES"); - MDI_Register_Command("@INIT_OPTG", "EXIT"); + MDI_Register_node("@INIT_OPTG"); + MDI_Register_command("@INIT_OPTG", "<@"); + MDI_Register_command("@INIT_OPTG", "CELL"); + MDI_Register_command("@INIT_OPTG", ">CELL_DISPL"); + MDI_Register_command("@INIT_OPTG", ">COORDS"); + MDI_Register_command("@INIT_OPTG", ">FORCES"); + MDI_Register_command("@INIT_OPTG", ">+FORCES"); + MDI_Register_command("@INIT_OPTG", "@"); + MDI_Register_command("@INIT_OPTG", "@COORDS"); + MDI_Register_command("@INIT_OPTG", "@DEFAULT"); + MDI_Register_command("@INIT_OPTG", "@FORCES"); + MDI_Register_command("@INIT_OPTG", "EXIT"); // node at POST_FORCE location in timestep - MDI_Register_Node("@FORCES"); - MDI_Register_Callback("@FORCES", ">FORCES"); - MDI_Register_Callback("@FORCES", ">+FORCES"); - MDI_Register_Command("@FORCES", "<@"); - MDI_Register_Command("@FORCES", "CELL"); - MDI_Register_Command("@FORCES", ">CELL_DISPL"); - MDI_Register_Command("@FORCES", ">COORDS"); - MDI_Register_Command("@FORCES", ">FORCES"); - MDI_Register_Command("@FORCES", ">+FORCES"); - MDI_Register_Command("@FORCES", "@"); - MDI_Register_Command("@FORCES", "@COORDS"); - MDI_Register_Command("@FORCES", "@DEFAULT"); - MDI_Register_Command("@FORCES", "@FORCES"); - MDI_Register_Command("@FORCES", "EXIT"); + MDI_Register_node("@FORCES"); + MDI_Register_callback("@FORCES", ">FORCES"); + MDI_Register_callback("@FORCES", ">+FORCES"); + MDI_Register_command("@FORCES", "<@"); + MDI_Register_command("@FORCES", "CELL"); + MDI_Register_command("@FORCES", ">CELL_DISPL"); + MDI_Register_command("@FORCES", ">COORDS"); + MDI_Register_command("@FORCES", ">FORCES"); + MDI_Register_command("@FORCES", ">+FORCES"); + MDI_Register_command("@FORCES", "@"); + MDI_Register_command("@FORCES", "@COORDS"); + MDI_Register_command("@FORCES", "@DEFAULT"); + MDI_Register_command("@FORCES", "@FORCES"); + MDI_Register_command("@FORCES", "EXIT"); // node at POST_INTEGRATE location in timestep - MDI_Register_Node("@COORDS"); - MDI_Register_Command("@COORDS", "<@"); - MDI_Register_Command("@COORDS", "CELL"); - MDI_Register_Command("@COORDS", ">CELL_DISPL"); - MDI_Register_Command("@COORDS", ">COORDS"); - MDI_Register_Command("@COORDS", ">FORCES"); - MDI_Register_Command("@COORDS", ">+FORCES"); - MDI_Register_Command("@COORDS", "@"); - MDI_Register_Command("@COORDS", "@COORDS"); - MDI_Register_Command("@COORDS", "@DEFAULT"); - MDI_Register_Command("@COORDS", "@FORCES"); - MDI_Register_Command("@COORDS", "EXIT"); + MDI_Register_node("@COORDS"); + MDI_Register_command("@COORDS", "<@"); + MDI_Register_command("@COORDS", "CELL"); + MDI_Register_command("@COORDS", ">CELL_DISPL"); + MDI_Register_command("@COORDS", ">COORDS"); + MDI_Register_command("@COORDS", ">FORCES"); + MDI_Register_command("@COORDS", ">+FORCES"); + MDI_Register_command("@COORDS", "@"); + MDI_Register_command("@COORDS", "@COORDS"); + MDI_Register_command("@COORDS", "@DEFAULT"); + MDI_Register_command("@COORDS", "@FORCES"); + MDI_Register_command("@COORDS", "EXIT"); // if the mdi_engine fix is not already present, add it now