Restart from i-Pi 2.0 version

[Yury Vishnevskiy]

Hi All,

is it possible to continue calculation with i-Pi 3.0 using a restart file from i-Pi 2.0?

I've tried, but got an error:

  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/bin/i-pi", line 115, in <module>
    main(args[0], options)
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/bin/i-pi", line 61, in main
    simulation = Simulation.load_from_xml(fn_input, request_banner=True, custom_verbosity=options.verbosity, sockets_prefix=options.sockets_prefix)
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/ipi/engine/simulation.py", line 86, in load_from_xml
    input_simulation.parse(xmlrestart.fields[0][1])
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/ipi/utils/inputvalue.py", line 352, in parse
    self.__dict__[f].parse(xml=v)
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/ipi/utils/inputvalue.py", line 352, in parse
    self.__dict__[f].parse(xml=v)
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/ipi/utils/inputvalue.py", line 1159, in parse
    Input.parse(self, xml=xml, text=text)
  File "/pc2/groups/hpc-prf-newged/Apps/i-PI/i-pi-3.0/ipi/utils/inputvalue.py", line 342, in parse
    raise NameError(
NameError: Attribute name 'shape' is not a recognized property of 'state' objects

[Michele Ceriotti]

Yes, it's certainly possible - the RESTART is a text file that you can edit to fix the small inconsistencies.

I suspect this is due to the PRNG state, which has changed since the previous version. Given that the

PRNG streams would be incompatible anyway, you should be able to just delete the whole PRNG block

and substitute it with a <prng><seed> 12345 </seed></prng> "fresh" initialization. 

Cheers

M

[Yury Vishnevskiy]

Dear Michele,

thank you very much, now it works and the fix was indeed very simple!

Best regards,

Yury