The i-PI universal force engine performs advanced Molecular Dynamics (MD) (such as Path Integral Molecular Dynamics, Thermodynamic Integration, Suzuki-Chin path integral, Multiple Time Step molecular dynamics) and other force related computations (see ipi-code.orgfor more information about i-PI).
PWscf users wishing to learn how to use i-PI should refer to the i-PI website.
The file containing the interface is run_driver.f90
. The files
socket.c
and fsocket.f90
provide the necessary
infrastructure to the socket interface.
--ipi
(or
-ipi
) followed by the address of the computer running i-PI and
the port number where i-PI is listening, e.g.
pw.x --ipi localhost:3142 -in pw.input > pw.outIf i-PI and PWscf are running on the same machine, a UNIX socket is preferable since allows faster communications, e.g.
pw.x --ipi socketname:UNIX -in pw.input > pw.outIn the last case,
UNIX
is a keyword that tells to PWscf to
look for an UNIX socket connection instead of an INET one. More
extensive examples and tutorials can be found at ipi-code.org.
The PWscf input file must contain all the information to
perform a single point calculation (calculation = "scf"
) which
are also used to initialize the PWscf run. Thus, it is important
that the PWscf input contains atomic positions and cell parameters
which are as close as possible to those specified in the i-PI input.