[QE-developers] [Non-DoD Source] Re: QE 6.6 bug in CPV/src/plugin_ext_forces.f90

[Paolo Giannozzi]

Do you plan to use it or are you just playing with the various options?
Plumed 1.3 is an old version. In addition, the CP plugin was broken by some
recent reorganization of some variables and nobody noticed (I did only
recently). If you need it, it shouldn't be difficult to fix it, or at least
its compilation errors

Paolo

On Wed, Oct 14, 2020 at 9:45 PM KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <
scott.kajihara.ctr at us.af.mil> wrote:

> Hello, Paolo,
>
> Thanks for your reply. I assume that I am applying the Plumed plug-in as I
> have tried to make the target plumed.
>
> Thanks,
> Scott Kajihara
>
> Scott Kajihara
> AFRL DSRC Technology Services (SAIC contractor)
> E-mail: scott.kajihara.ctr at us.af.mil
>
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Sent: Wednesday, October 14, 2020 2:29 PM
> To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <scott.kajihara.ctr at us.af.mil>;
> General discussion list for Quantum ESPRESSO developers <
> developers at lists.quantum-espresso.org>
> Subject: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in
> CPV/src/plugin_ext_forces.f90
>
> Hi, are you applying the Environ plugin? or the Plumed plugin? File
> CPV/src/plugin_ext_forces.f90 is empty unless you patch it.
>
> Paolo
>
>
> On Wed, Oct 14, 2020 at 8:06 PM Scott A. Kajihara <mailto:
> kajihasa at afrl.hpc.mil> wrote:
>
> To Whom Is Empowered:
>
> In the released version QE 6.6, I get the following error when compiling
> file CPV/src/plugin_ext_forces.f90:
>
> ===
> plugin_ext_forces.f90(39): error #6285: There is no matching specific
> subroutine for this generic subroutine call.   [S_TO_R]
>        call s_to_r(taus,tau_meta,na,nsp,h)
> ------------^
> compilation aborted for plugin_ext_forces.f90 (code 1)
> ==
>
> In looking at the objects taus, tau_meta [both (3,nat)] as well
> as the subroutine s_to_r3 in Modules/cell_base.f90:
>
> ===
>         SUBROUTINE s_to_r3 ( S, R, nat, h )
> ===
>
> I opine that this call should read:
>
> ===
>        call s_to_r(taus,tau_meta,nat,h)
> ===
>
> Please advise.
>
> Thank you,
>
> Scott Kajihara
> US Air Force Research Laboratory DoD Supercomputing Resource Center
> Wright-Patterson Air Force Base, Ohio
>
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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