[CP2K-user] [CP2K:19360] Ehrenfest + Field problem for version 2023.2

[Guillaume Le Breton]

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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