README.rst
1i-PI V1.0 -- LAMMPS
2-------------------
3
4A Python interface for ab initio path integral molecular dynamics simulations.
5i-PI is composed of a Python server (i-pi itself, that does not need to be
6compiled but only requires a relatively recent version of Python and Numpy)
7that propagates the (path integral) dynamics of the nuclei, and of an external
8code that acts as client and computes the electronic energy and forces.
9
10This is typically a patched version of an electronic structure code, but a
11simple self-contained Fortran driver that implements Lennard-Jones and
12Silveira-Goldman potentials is included for test purposes.
13
14This folder contains a stripped-down version to be used with LAMMPS, and might
15not contain all the features of the latest version. Please see
16[http://epfl-cosmo.github.io/gle4md/index.html?page=ipi] or
17[http://github.com/i-pi/i-pi] to obtain an up-to-date version.
18
19
20Quick Installation and Test
21---------------------------
22
23Follow these instruction to test i-PI. These assume to be run from a Linux
24environment, with a recent version of Python, Numpy and gfortran, and that
25the terminal is initially in the i-pi package directory (the directory
26containing this file).
27
28* Generate the driver code
29
30::
31
32$ cd driver
33$ make
34$ cd ..
35
36* Run one of the examples
37
38This will first start the wrapper in the background, redirecting the output on
39a log file, then run a couple of instances of the driver code and then follow
40the progress of the wrapper by monitoring the log file::
41
42$ cd examples/tutorial/tutorial-1/
43$ ../../../i-pi tutorial-1.xml > log &
44$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 &
45$ ../../../drivers/driver.x -h localhost -p 31415 -m sg -o 15 &
46$ tail -f log
47
48The monitoring can be interrupted with ``CTRL+C`` when the run has finished (5000 steps)
49
50