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lab-cosmo
[WIP] Add PIMD choice of dynamical masses
I am looking at some issues with propagation accuracy and this is useful to have. The same can be achieved by using PA-CMD and manually putting in omega_n as the target frequency, but this is more convenient.
I would like to to move the printing of the "normal mode report" somewhere nicer so that it is not printed twice - accepting suggestions.
One problem that I notice is that in test runs with 32 beads (but not with 8 or 16), LAMMPS clients crash with ERROR: Out of range atoms - cannot compute PPPM (../pppm_tip4p.cpp:107). This also happens in the master and with <normal_modes mode="pa-cmd">[0.0301987497472]</normal_modes>. I will show a test case if I can't figure it out.
@ceriottm, are you interested in having this option for easy comparison to other programs, or shall we drop it? I have no strong preference either way.
OK I see this would be just a shortcut so you don'y have to specify any parameter, right? like mode="omegan" and then no frequency indicated. Boh why not, as long as it is documented somehow. In general (too ambitious for v2, but something to think about) we are in need of better docs.
On 24 April 2017 at 05:18, Ondrej Marsalek [email protected] wrote:
@ceriottm https://github.com/ceriottm, are you interested in having this option for easy comparison to other programs, or shall we drop it? I have no strong preference either way.
— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/cosmo-epfl/i-pi-dev/pull/42#issuecomment-296515586, or mute the thread https://github.com/notifications/unsubscribe-auth/ABESZ1h7ZtJuIVbG47Z-FqmaUiTnGmBeks5rzBRxgaJpZM4DQBqT .
Yes, something like that, with no frequency specified.
I still think that Sphinx is the best solution for documentation, both written and automatically generated (input file and the code itself). I can spend some time on it in the summer and I think we really should have it for 2.0.
Hey @OndrejMarsalek should we resurrect this, test, wrap up and merge or is this functionality outdated?
