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Michele Ceriotti
2024-05-28 08:40:19 +02:00
parent aa8cd7a4b9
commit 33351704a5
1 changed files with 11 additions and 11 deletions
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doc/src/fix_ipi.rst
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@ -35,23 +35,23 @@ Description
"""""""""""
This fix enables LAMMPS to be run as a client for the i-PI Python
wrapper :ref:`(IPI) <ipihome>`. i-PI is a universal force engine,
wrapper :ref:`(IPI) <ipihome>`. i-PI is a universal force engine,
designed to perform advanced molecular simulations, with a special
focus on path integral molecular dynamics (PIMD) simulation.
The philosophy behind i-PI is to separate the evaluation of the
focus on path integral molecular dynamics (PIMD) simulation.
The philosophy behind i-PI is to separate the evaluation of the
energy and forces, which is delegated to the client, and the evolution
of the dynamics, that is the responsibility of i-PI. This approach also
simplifies combining energies computed from different codes, which
can for instance be useful to mix first-principles calculations,
empirical force fields or machine-learning potentials.
The following publication :ref:`(IPI-CPC-2014) <IPICPC>` discusses the
can for instance be useful to mix first-principles calculations,
empirical force fields or machine-learning potentials.
The following publication :ref:`(IPI-CPC-2014) <IPICPC>` discusses the
overall implementation of i-PI, and focuses on path-integral techniques,
while a later release :ref:`(IPI-CPC-2019) <IPICPC2>` introduces several
additional features and simulation schemes.
additional features and simulation schemes.
The communication between i-PI and LAMMPS takes place using sockets,
and is reduced to the bare minimum. All the parameters of the dynamics
are specified in the input of i-PI, and all the parameters of the force
The communication between i-PI and LAMMPS takes place using sockets,
and is reduced to the bare minimum. All the parameters of the dynamics
are specified in the input of i-PI, and all the parameters of the force
field must be specified as LAMMPS inputs, preceding the *fix ipi* command.
The server address must be specified by the *address* argument, and
@ -81,7 +81,7 @@ Obtaining i-PI
A simple version of the i-PI package, containing only files needed for use
with LAMMPS, is provided in the tools/i-pi directory. We recommend you
obtain the latest stable version from the github repository of i-PI,
obtain the latest stable version from the github repository of i-PI,
or from the python package index.
Restart, fix_modify, output, run start/stop, minimize info