CP2K-NEWTONX interface

Pavel Rukin

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Feb 17, 2025, 7:16:59 AM2/17/25

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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 exists somewhere?

Best regards,

Pavel Rukin

Message has been deleted

Anna Hehn

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Feb 18, 2025, 4:54:12 AM2/18/25

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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...@gmail.com>:

Hello,

cp2k2nx
nx2cp2k
md2cp2k

Does run_cp2k_initcond.pl file exist somewhere?

Best regards,
Pavel Rukin

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Pavel Rukin

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Feb 19, 2025, 10:07:48 AM2/19/25

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Dear Anna,

I think I have already sent a few messages to your email directly,
with GitLab account information. Hope you have received them.
If it is necessary, I can repeat it here again.

All the best,
Pavel

Rukin Pavel

CNR-Istituto Nanoscienze
Centro di Ricerca S3
Via G. Campi, 213/A - 41125 Modena

e-mail: pavel.rukin@gmail.com

Pavel Rukin

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Feb 19, 2025, 10:08:01 AM2/19/25

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Dear Anna,

I think I have already sent a few messages to your email directly,
with GitLab account information. Hope you have received them.
If it is necessary, I can repeat it here again.

All the best,
Pavel

Anna Hehn

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Feb 21, 2025, 10:20:02 AM2/21/25

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Dear Pavel,

please excuse the delay - I send you an invite. Everything else I will summarize in a second email.

Thank you for your interest in the CP2K-NewtonX interface,

kind regards,

Anna

To view this discussion visit https://groups.google.com/d/msgid/cp2k/c89eb77d-16aa-40a7-a797-1c69abebdd54n%40googlegroups.com.

Zhou Panwang

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Feb 22, 2025, 1:14:59 AM2/22/25

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Dear Anna,

I'm so glad to see your reply. I'm also interested in the cp2k-newtonx interface and had asked about it on Google Groups before (CP2K combined with Newton-X runs non-adiabatic dynamics) but got no response. Could you please also add me to the Gitlab account so that I can check other missing files, such as run_cioverlap_cp2k.pl. I have sent my Gitlab account information to your Email. Thanks.

Best Regrads!

Anna Hehn

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Feb 25, 2025, 6:34:57 PM2/25/25

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Dear Zhou,

I added you and answered you (via your gitlab account email address) yesterday.

Kind regards,

Anna

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