@DEFAULT

Operations related to the @DEFAULT node. The @DEFAULT node is the node that the engine goes to when launched.

@DEFAULT

This is the node that the engine goes to when launched. Typically @DEFAULT is called if the engine has been sent to a different node and the driver wants to return to the default node. If not already at the @DEFAULT node, the engine exits whatever simulation (i.e. MD, OPTG, etc.) it is performing (possibly after completing an unfinished time step or geometry optimization step) and returns to the @DEFAULT node.

Examples

Python

import mdi

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# initialize a Monte Carlo simulation
mdi.MDI_Send_Command("@DEFAULT", mdi_engine)

C++

#include "mdi.h"

// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();

// initialize a Monte Carlo simulation
MDI_Send_Command(">@DEFAULT", mdi_engine);