[CP2K-user] [CP2K:19230] Re: The force output of RETRAJ module under a r2scan functional is zero

[qin li]

Thanks, the keyword EVAL_FORCES  does work.

Krack Matthias <matthias.krack at psi.ch> 于2023年9月7日周四 21:50写道：

> 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: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Tianhua Wang <njuwth at gmail.com>
> *Date: *Thursday, 7 September 2023 at 09:12
> *To: *cp2k <cp2k 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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