[CP2K-user] [CP2K:21167] CP2K-NEWTONX interface

[Anna Hehn]

Dear Pavel,

I can add you to me gitlab account and then all necessary files are
available for the CP2K-NewtonX interface.
Please just forward me your email corresponding to your gitlab account.

Kind regards,
Anna


Am Mo., 17. Feb. 2025 um 13:17 Uhr schrieb Pavel Rukin <
pavel.rukin at gmail.com>:

> Hello,
>
> I am trying to work through CP2K-NEWTONX interface.
>
> There is still no any manual at the NEWTONX page and only what I found is
> this in the cp2k manual:
>
> https://manual.cp2k.org/trunk/methods/sampling/newton-x.html
>
> The problem appears when I try to create initial conditions
>
> I meet the next message:
>
> NEWTON-X/newtonx-cs/bin/run_cp2k_initcond.pl: No such file or directory
>
>
> I checked the bin folder of Newton-X (nx-v2.6-b01) and didn't find this
> file.
>
> Only for running dynamics:
>  run-cp2k.pl
> and 3 conversion scripts
> cp2k2nx
>
> nx2cp2k
>
> md2cp2k
>
>
> Does run_cp2k_initcond.pl file exist somewhere?
>
> Best regards,
> Pavel Rukin
>
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