forked from lijiext/lammps
50 lines
1.8 KiB
ReStructuredText
50 lines
1.8 KiB
ReStructuredText
i-PI V1.0 -- LAMMPS
|
|
-------------------
|
|
|
|
A Python interface for ab initio path integral molecular dynamics simulations.
|
|
i-PI is composed of a Python server (i-pi itself, that does not need to be
|
|
compiled but only requires a relatively recent version of Python and Numpy)
|
|
that propagates the (path integral) dynamics of the nuclei, and of an external
|
|
code that acts as client and computes the electronic energy and forces.
|
|
|
|
This is typically a patched version of an electronic structure code, but a
|
|
simple self-contained Fortran driver that implements Lennard-Jones and
|
|
Silveira-Goldman potentials is included for test purposes.
|
|
|
|
This folder contains a stripped-down version to be used with LAMMPS, and might
|
|
not contain all the features of the latest version. Please see
|
|
[http://epfl-cosmo.github.io/gle4md/index.html?page=ipi] or
|
|
[http://github.com/i-pi/i-pi] to obtain an up-to-date version.
|
|
|
|
|
|
Quick Installation and Test
|
|
---------------------------
|
|
|
|
Follow these instruction to test i-PI. These assume to be run from a Linux
|
|
environment, with a recent version of Python, Numpy and gfortran, and that
|
|
the terminal is initially in the i-pi package directory (the directory
|
|
containing this file).
|
|
|
|
* Generate the driver code
|
|
|
|
::
|
|
|
|
$ cd driver
|
|
$ make
|
|
$ cd ..
|
|
|
|
* Run one of the examples
|
|
|
|
This will first start the wrapper in the background, redirecting the output on
|
|
a log file, then run a couple of instances of the driver code and then follow
|
|
the progress of the wrapper by monitoring the log file::
|
|
|
|
$ cd examples/tutorial/tutorial-1/
|
|
$ ../../../i-pi tutorial-1.xml > log &
|
|
$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 &
|
|
$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 &
|
|
$ tail -f log
|
|
|
|
The monitoring can be interrupted with ``CTRL+C`` when the run has finished (5000 steps)
|
|
|