ipi.md

Run path-integral MD with i-PI

The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named dp_ipi that computes the interactions (including energy, forces and virials). The server and client communicate via the Unix domain socket or the Internet socket. Installation instructions for i-PI can be found here. The client can be started by

i-pi input.xml &
dp_ipi water.json

It is noted that multiple instances of the client allow for computing, in parallel, the interactions of multiple replicas of the path-integral MD.

water.json is the parameter file for the client dp_ipi, and an example is provided:

{
    "verbose":		false,
    "use_unix":		true,
    "port":		31415,
    "host":		"localhost",
    "graph_file":	"graph.pb",
    "coord_file":	"conf.xyz",
    "atom_type" : {
	"OW":		0,
	"HW1":		1,
	"HW2":		1
    }
}

The option use_unix is set to true to activate the Unix domain socket, otherwise, the Internet socket is used.

The option port should be the same as that in input.xml:

<port>31415</port>

The option graph_file provides the file name of the frozen model. The model can have either double or single float precision interface.

The dp_ipi gets the atom names from an XYZ file provided by coord_file (meanwhile ignores all coordinates in it) and translates the names to atom types by rules provided by atom_type.