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.
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)