Input file structure

[jnap...@gmail.com]

Dear all,

I am trying to run an NVT simulation, with the following 'system' section (I have omitted the 'initialize' and 'forces' sections):

"""

<system>

    ...

    <ensemble>

      <temperature units='kelvin'>300.0</temperature>

    </ensemble>

    <motion mode='dynamics'>

      <dynamics mode='nvt'>

        <thermostat mode='svr'>

          <tau units='picosecond'>1.0</tau>

        </thermostat>

        <timestep units='femtosecond'>0.5</timestep>

      </dynamics>

    </motion>

  </system>

"""

When I run i-Pi, it crashes with the following message: "NameError: Attribute name 'mode' is not a recognized property of 'ensemble' objects"

As far as I can tell from the examples provided here and in the manual, I have specified the 'ensemble' and 'motion' sections correctly. Am I missing something?

Thank you so much,

Joe

[Michele Ceriotti]

I see no reason it should give you that error. Please post full input, including the driver code, so that we can test it. 

Looks like what you'd get if you were running an old i-PI v1.0 input.