[CP2K-user] [CP2K:19496] Re: Ehrenfest + Field problem for version 2023.2

[Natalia K]

Dear Guillaume,

thank you for your instructions. After applying the patch, and making sure 
the test files are correct, I ran calculations comparing the latest version 
2023.2 (with the patch) with the version 9.1, that I was previously using, 
for the system Ag6-N2. The results are different. Namely, the kinetic 
energy is significantly different (and consequently the atomic motion). 
This calculation is similar to the one from 
https://dx.doi.org/10.1021/acs.jpcc.0c02979?ref=pdf, where on Fig.6 (middle 
left) they show the N-N bond change with time. Their result is obtained 
with the Gaussian code. With all the parameters similar to theirs (except 
the XC functional, they use hybrid and I use GGA, but I don't think it is 
important), CP2K-v9.1 gives similar result, while v2023.2 does not. I 
attach my results and the input file I used in both calculations below.

Best regards,

Natalia

On Thursday, October 12, 2023 at 10:54:18 AM UTC+2 Guillaume Le Breton 
wrote:

> Dear CP2K community, 
>
> On 24 February 2023 I made some changes in the Real-Time calculation part 
> of the code which turned out to break one specific behavior: Ehrenfest 
> Dynamics with a time-dependent field. This has been fixed the 9 October 
> 2023. 
>
> Thus, if you are using Ehrenfest Dynamics with a time-dependent field, you 
> are NOT impacted if:
>
> - You are using a version before 24.02.2023. This includes V2023.1 and the 
> previous ones. 
>    - The master branch from 09.10.2023. 
>
> You ARE impacted if:
> - You are using a version between 24.02.2023 and 09.10.2023. This includes 
> V2023.2. 
>
> If you are impacted, I recommend you rerun your simulations (involving 
> Ehrenfest + Field) with the newest version of the code as the issue is 
> quite important. If you want to keep using version 2023.2, here is a patch 
> to solve this problem. 
>
> 1) Download the patch and untar it.
> 2) Apply the patch using the patch command in the shell: 
>
> $> patch cp2k/src/qs_force.F qs_force.patch
> $> patch cp2k/tests/QS/regtest-rtp-2/TEST_FILES TEST_FILES.patch
>
> To check that the patch has been applied correctly, open the 
> cp2k/tests/QS/regtest-rtp-2/TEST_FILES file. Line 11 should be:
>
> H2-emd-efield.inp                                      2      4e-11       
>          -0.894818188949
>
> 3) recompile the code and run regtests. 
>
> I sincerely apologize for this problem. 
>
> Guillaume Le Breton

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