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

[Paolo Giannozzi]

I see. Thank you for reporting this. Unless you have explicit requests for
the Plumed plugin, do not install it.

Paolo



On Wed, Oct 14, 2020 at 10:20 PM KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <
scott.kajihara.ctr at us.af.mil> wrote:

> Hello, Paolo,
>
> I am not a user of Quantum Espresso, but rather support staff that manages
> it for our users. I cannot remember
> if Plumed within QE was necessary, and I made the change that I mentioned
> in my note already, so its introduction
> in the sources is not a need for me. It is the first error that I had
> encountered in the QE builds, and wanted to pass it
> on.
>
> 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 4:14 PM
> To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <scott.kajihara.ctr at us.af.mil
> >
> Cc: General discussion list for Quantum ESPRESSO developers <
> developers at lists.quantum-espresso.org>
> Subject: Re: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in
> CPV/src/plugin_ext_forces.f90
>
> 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
> <mailto: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: mailto:scott.kajihara.ctr at us.af.mil
>
> From: Paolo Giannozzi <mailto:p.giannozzi at gmail.com>
> Sent: Wednesday, October 14, 2020 2:29 PM
> To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <mailto:
> scott.kajihara.ctr at us.af.mil>; General discussion list for Quantum
> ESPRESSO developers <mailto: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: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
>


-- 
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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