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m3g / packmol

Packmol - Initial configurations for molecular dynamics simulations
http://m3g.github.io/packmol
MIT License
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"FORCED" output overwrites standard output #56

Closed SSchott closed 10 months ago

SSchott commented 10 months ago

Hi Leandro,

Noticed some of my packings have been failing lately, and that the FORCED output seemed to be missing. At some point, it seems like the forced output file name was renamed xyzout_forced, but this is not used by the output function (see https://github.com/m3g/packmol/blob/42c8805c160cfe78ab6819e44f66fe40f5cb3bc1/src/checkpoint.f90#L84C51-L84C51).

In my own code I just replaced xyzout_forced with xyzout and removed the definition in the header, but I am hesitant to just pass a pull request, as I guess there was an intention in the implementation of the variable name?

lmiq commented 10 months ago

Thanks for reporting. I'm fixing it now and the fix will be available in the 20.14.3 version.

lmiq commented 10 months ago

Should be ready now, and fixed in 20.14.3. Let me know if you continue to experience the issue.