How to use Plumed with ipi

[Valentín Vassilev Galindo]

Hi,

I would like to know how one can use Plumed with ipi. When I try to run a simulation, this message appear:

ImportError: Cannot find plumed libraries to link to a FFPlumed object/

It is supposed that I am loading all modules and libraries of plumed before executing I-pi. But it is clear that there is a problem when the routine "forcefields.py" tries to import plumed.

I will be really thankful for any help you can provide.

Best regards,

Valentin

[Michele Ceriotti]

Did you run (and/or include in your .bashrc) the sourceme.sh scripts in the PLUMED2 folder? You need to set environment variables so that i-PI can find the Python bindings and libraries for plumed.

Michele

[Barak Hirshberg]

Hello,

First time trying to use i-PI. I downloaded v2 and installed using the 'setup.py install' command.
i-PI seems to be working, as I am able to run the LAMMPS examples, going to the /examples/lammps folder and typing 'make h2o-pimd.1' or 'h2o-piglet.8', for example.

I am interested in using the PLUMED interface.

I have PLUMED (v2.4.2) installed and working (I am able to use it with LAMMPS) and I have added the 'source /<path>/sourceme.sh' command to my .bashrc.

However, trying to run the example in /examples/plumed/zundel/ I still get the following error as in this thread:

ImportError: Cannot find plumed libraries to link to a FFPlumed object/

Is there anything I need to change/edit in the input.xml file that I am not aware of and might be causing this error message? Probably I am so new to this I am making some terribly naive mistake, but I thought there shouldn't be much harm in asking.

Thank you for your help,

Barak

[Michele Ceriotti]

when you make plumed, ./configure --enable-python.

Also make sure that in the Makefile.conf python_bin picks up a python executable that corresponds to python2 as i-pi v.2, regrettfully, is still python2.

michele