Run i-pi calculation

[Hervé Tajouo Tela]

Hello everyone,

I am a beginner with i-pi. I installed i-pi and i am trying to run the oline tuturial for CECAM. I started run tutorial-1 with exercice1 but i got this error message:

Here is the code: infile = 'ex-3/n.01/simulation.out'
if not (os.path.isfile(infile)): print('You are missing the file: '+infile+
                                      '\nHave you run i-pi in the correct directory (n.01)?')
mean,error = autoCorr('ex-3/n.01/simulation.out', nbead=1, columns=[5], mlag=10, nequi=99, dt=1.0, verbosity = 2, ncol=6)

Errorr: You are missing the file: ex-3/n.01/simulation.out Have you run i-pi in the correct directory (n.01)?

OSError: ex-3/n.01/simulation.out not found.

Please can someone help me?

[Michele Ceriotti]

Dear Hervé, 

    it looks like you haven't run the calculations in that folder. Before you run the post-processing you should first execute i-PI and the driver in each simulation folder. However, that tutorial is kind of out-dated so I recommend that instead you follow the MOOC that we released last year, that you can register for free at https://tinyurl.com/pimd-mooc 

Best

Michele