[CP2K-user] [CP2K:19248] Re: The force output of RETRAJ module under a r2scan functional is zero

[Ole Schütt]

Hi Ari,

I've refactored the input structure and added a new keyword:

  https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/REFTRAJ.html#EVAL

The old keywords still work (with the known quirks), but are marked as 
deprecated.

-Ole

On Sunday, September 10, 2023 at 10:39:15 AM UTC+2 Krack Matthias wrote:

> Hi Ari
>
>  
>
> The RUN_TYPE ENERGY_FORCE was introduced very early in CP2K. It never 
> worked for me as one would expect intuitively. I guess (without having 
> checked the archives), that the EVAL_FORCES keyword was introduced much 
> later to fix the force output while keeping the EVAL_ENERGY_FORCES keyword, 
> because removing a keyword breaks backward compatibility or might cause 
> unexpected side effects in other parts of the code.
>
>  
>
> Greetings
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Ari 
> Paavo Seitsonen (apsi) <ari.p.s... at gmail.com>
> *Date: *Saturday, 9 September 2023 at 23:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:19239] Re: The force output of RETRAJ module under a 
> r2scan functional is zero
>
> Hello Matthias et co,
>
>  
>
>   Thank you, it indeed seems to work - this was exactly the same problem 
> that I asked for one week ago.
>
>  
>
>   Just one question: Why a new keyword, "EVAL_FORCES", has been 
> introduced? Will the "EVAL_ENERGY_FORCES" be removed in the future? And was 
> there a specific reason why the latter did not work since a long time? My 
> test seems to indicate that both of them give the same output, with the 
> present version.
>
>  
>
>     Greetings from Paris,
>
>  
>
>        apsi
>
>  
>
> Le jeudi 7 septembre 2023 à 15:50:49 UTC+2, Krack Matthias a écrit :
>
> Hi
>
>  
>
> Add the keyword EVAL_FORCES to the &REFTRAJ section or use the latest CP2K 
> development version after PR2974 <https://github.com/cp2k/cp2k/pull/2974> 
> has been merged successfully. Alternatively, you can apply the same patch 
> to your local CP2K version.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Tianhua Wang <nju... at gmail.com>
> *Date: *Thursday, 7 September 2023 at 09:12
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19225] Re: The force output of RETRAJ module under a 
> r2scan functional is zero
>
> In fact, according to my tests, this bug exists in almost all CP2K 
> versions later than 6.1, i.e., 7.1, 8.1, 8.2, 9.1, 2022.1, and 2023.2 (I 
> did not test 2023.1), for both SCAN and r2SCAN functionals. Instead, CP2K 
> 6.1 can output the forces normally. It seems to be a systemic problem.
>
> 在2023年9月7日星期四 UTC+8 11:20:17<qin li> 写道：
>
> The force output of the RETRAJ module works problematiclly in version 
> cp2k2022.1.
>
>  
>
> qin li <flytomoo... at gmail.com> 于2023年9月7日周四 10:20写道：
>
> Hi,
>
>  
>
> I'm trying to train a deep potential model of the MgCl2 solution based on 
> r2scan functional, where the positions and forces are needed. I employed 
> the r2scan functional to rerun the trajectory resulting from the BLYPD3 
> functional, but the force output of the RETRAJ module comes out to be all 
> zero. However, the RETRAJ module works fine for the BLYPD3 functional. Does 
> anyone have an idea of how to resolve this?
>
>  
>
> The cp2k version is cp2k2022.1, inputs of the r2scan and force output are 
> as follows and the attachment:
>
> &XC
>   &XC_FUNCTIONAL
>     &MGGA_X_R2SCAN
>     &END MGGA_X_R2SCAN
>     &MGGA_C_R2SCAN
>     &END MGGA_C_R2SCAN
>   &END XC_FUNCTIONAL
>   &XC_GRID
>     XC_DERIV SPLINE3
>     XC_SMOOTH_RHO NONE
>   &END XC_GRID
> &END XC
>
>  
>
> &REFTRAJ
>   EVAL_ENERGY_FORCES
>   TRAJ_FILE_NAME ${REFTRAJ}
> &END REFTRAJ
>
>  
>
> &PRINT
>   &FORCES
>     &EACH
>       MD 1
>     &END EACH
>   &END FORCES
>
> &END PRINT
>
>  
>
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